Starting serial execution
 keyword> Distance tolerance for distinguising atoms in the same orbit=        0.01000
 keyword> Maximum number of secondary sets in perm.allow file= 70
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     98 atoms with      0 additional atom sets:
     1     2     3     4     5     6     7     8     9    10    11    12    13    14    15    16    17    18    19    20    21    22
    23    24    25    26    27    28    29    30    31    32    33    34    35    36    37    38    39    40    41    42    43    44
    45    46    47    48    49    50    51    52    53    54    55    56    57    58    59    60    61    62    63    64    65    66
    67    68    69    70    71    72    73    74    75    76    77    78    79    80    81    82    83    84    85    86    87    88
    89    90    91    92    93    94    95    96    97    98 
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
io1> Initial coordinates:
 LA       -0.1481347681        0.8547161990       -0.9695009116
 LA        0.9360188023       -1.6301379074       -0.8156420757
 LA       -1.0462753198        1.1825763887        0.0912973465
 LA        1.4013069148        1.6643967330       -0.7335810373
 LA        1.2218742374        0.8953500752       -0.2980510925
 LA       -0.4142412297        0.6918994071        0.9880137198
 LA       -0.1625121801        0.7321755627        0.8287044466
 LA        1.1857452456        0.0483705548       -1.0999653887
 LA       -1.4537025258       -1.1990309918       -0.0696593933
 LA       -0.6615643166       -1.5917626217       -1.4347847317
 LA       -1.2237294485       -0.8495526384       -0.9002260817
 LA       -0.1562496029       -0.7807550935       -1.0067403908
 LA        1.0960992896        0.1432752377       -1.4701038564
 LA       -1.0998553867       -0.3962174709        0.2111066079
 LA        0.2108382803       -0.9614935447       -1.6134602095
 LA       -1.4822070905       -0.2169753004        0.4322265838
 LA        0.2894928751       -1.5560167309       -1.4033059723
 LA        0.1009228750        0.4762981267        1.1012664022
 LA        0.6043289566       -1.3565547429        1.0515464031
 LA       -1.1169600409        0.9951266206       -0.1026698440
 LA        0.5956643829       -1.6203730346       -0.8839459916
 LA       -0.9927123630       -1.3559659783        1.1573051645
 LA       -0.7270486565        0.0776155234       -0.5060441784
 LA       -0.2357861591        1.5404986570       -0.5588448560
 LA        0.0742725326        1.1950185557        0.5023913454
 LA       -0.7150410871        0.0480948828        0.8127742536
 LA        0.5604233692       -0.7078479685        0.6950876260
 LA       -0.1339385748       -0.4382984186       -0.1842988110
 LA       -0.8386144643        1.6626138968       -0.8556599969
 LA        0.5733938178       -0.7585885829       -0.1684152687
 LA       -0.3408728909        0.4105151975        0.4654567594
 LA       -0.7056814924       -1.7043689196       -0.2537757669
 LA       -0.6032719354        1.2305289116        1.3442116411
 LA        0.7920322989       -0.6804163753        0.1662227911
 LA        0.2120287886       -1.3459443294        1.1964458071
 LA       -0.8704689271        0.6215902959       -0.3844019086
 LA       -0.5744309220        1.3615151306       -1.0701364254
 LA       -0.6623684266        0.7860259187       -0.1673150762
 LA        0.0345924103        1.3870841586       -1.6222236904
 LA       -1.0758605843        1.2302487261       -0.1191072886
 LA       -1.0896194587       -0.4494644525        0.8361706063
 LA        0.2198552272        0.9903090566        1.0565700726
 LA        0.0094782341        1.4709968110       -1.3260168617
 LA        0.6727380594       -0.6721767110       -0.4322009420
 LA        1.1379020633       -0.4451961322        0.8020577837
 LA        1.3657861512       -0.2498253382       -1.5645048995
 LA       -0.3233023869        1.3219815890        0.9739514555
 LA        1.6757052631       -0.1007981261        0.7883311019
 LA        1.0802838410       -0.0479941722       -0.1112058990
 LA        0.3327058740       -0.0093052567        0.7275732182
 LA       -0.5676489757       -0.5850385320       -0.9001075981
 LA        0.4145332117        1.0659153737       -0.6290063995
 LA       -0.3766474093        0.1532944799       -0.7027972731
 LA       -0.3404856651        1.0797351699       -1.5952882845
 LA       -0.2031938782        0.0443772097        0.4976236341
 LA       -0.5088772931       -0.8155155475       -0.0933660641
 LA       -1.4938678002        1.7044205839       -1.6253951653
 LA        1.6405476499       -0.3127968247        0.5246823936
 LA        1.0995945907       -0.8712782200       -1.3993575181
 LA       -0.4114306225        0.4332834985        1.7165252086
 LA       -0.2277182751        0.5712347296        0.7513410061
 LA        0.3723883805       -1.2159416146       -0.8232658173
 LA        0.1741080320       -1.3193603982        0.5370104500
 LA       -0.4324100930        1.5499263245        0.2340087976
 LA        1.6305418787        0.1687549291       -0.5037351060
 LA       -0.0958310908       -0.9321714426       -1.5012779886
 LA        1.1261699547        0.6009293171        0.5188359537
 LA       -0.6234265983        0.1363033797        1.4375154517
 LA        1.2191199871       -0.7625895918        0.2390583768
 LA       -1.0465401082        1.4322175007        0.2595777869
 LA       -0.6588599384       -0.7757746889        0.5807805969
 LA        1.2193893761        1.4199307912       -1.5217994699
 LA       -0.5185064688        1.6775333855        1.5084032329
 LA        0.3963337301        1.2893464255        0.3734960707
 LA        0.0977261212        0.0355164558        1.4843503993
 LA       -0.6585176970        1.3229599603       -1.2657229276
 LA       -1.3743315590       -0.0115792894       -0.0194352639
 LA        0.5182167951        0.6520883852        0.9321090528
 LA        0.0427743048       -0.9826710601        1.2738793529
 LA        0.4987542142       -0.1388977091        1.1414428667
 LA        1.4321293158        1.0839939600       -1.1976953499
 LA        0.5541532621        0.1943845611       -0.8794586788
 LA       -1.0229281085        1.5735704571       -0.0598343552
 LA        0.9182146604        1.6335794504       -0.6414555093
 LA       -0.7680205912       -1.0802143262       -0.6823206763
 LA        0.9760922399        0.6541643375        0.3506914040
 LA       -0.5638304081       -0.9311404729        0.3833252028
 LA       -1.5016156503       -0.0164036413       -0.0270852925
 LA        0.8900925516       -1.4251995500        0.3805332108
 LA       -0.7236318342       -0.4160876833        0.9765486772
 LA        0.8354680053        1.5773273430       -1.5872596908
 LA       -0.2864037860       -0.8351294644        1.1331689176
 LA       -0.7272833558        1.6578060872        0.9338319318
 LA       -1.1958508014        1.3632389049       -0.8029741024
 LA        0.3139048940       -1.4214664056        0.0531524548
 LA       -0.8995793407        1.0389607074        0.5701018299
 LA        0.3881925825       -0.4049087801        0.9776167110
 LA        1.1934726594       -1.4171591065        1.4269442639
  98 LJ atoms
Searching for approximate symmetry elements every      1 steps
Distance tolerances:         0.01000        0.05000        0.30000        0.10000        0.60000
Threshold for distinguishing transformation matrices:         0.30000
Exponential factor in core-weighted centre of mass calculation:         2.10000
Maximum number of quenches for floater/hole permutations=    3
io1> Container radius=        5.1050105138
In run   1 temperature=      1.3000 BH perturbation step range and angular threshold=      0.4600      0.4700 all fixed
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     4
Maximum LBFGS step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Sloppy quench tolerance for RMS gradient     0.7000000000E-02
Final  quench tolerance for RMS gradient     0.1000000000E-04
Energy difference criterion for minima=        0.0030000000
Maximum number of iterations: sloppy quenches  1000 final quenches  1000
Run   1:    100000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -543.6653610000 
io1> GMIN will stop on finding a minimum within     0.3000000000E-02 of a target
Runs will be reseeded if the energy does not decrease by at least      0.00300 within      6 steps
mc> Calculating initial energy
mc calling initial quench
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -519.6749082        0.1000000000E+11
 Qu          0 E=    -519.674908208659     steps=  341 RMS= 0.68755E-02 Markov E=    -519.674908208659     t=        0.0
 mc> Starting run of     100000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -520.0920734        -519.6749082    
 Qu          1 E=    -520.092073417848     steps=  482 RMS= 0.62206E-02 Markov E=    -519.674908208659     t=        0.1
 Qu          2 E=    -515.688323203353     steps=  150 RMS= 0.58801E-02 Markov E=    -520.092073417848     t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -524.4861160        -520.0920734    
 Qu          3 E=    -524.486116009742     steps=  370 RMS= 0.64223E-02 Markov E=    -520.092073417848     t=        0.1
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -525.2808962        -524.4861160    
Qu          4 E=     -525.2808962052 steps=   48 RMS= 0.64700E-02                               t=        0.1
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      19 core symmetry T d  after        4 quenches
 Qu          5 E=    -521.461913480494     steps=  151 RMS= 0.62169E-02 Markov E=    -525.280896205240     t=        0.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -526.6312264        -525.2808962    
Qu          6 E=     -526.6312263602 steps=   46 RMS= 0.69226E-02                               t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -529.8734490        -526.6312264    
Qu          7 E=     -529.8734490065 steps=   48 RMS= 0.61501E-02                               t=        0.1
Qu          8 E=     -525.9627076543 steps=   80 RMS= 0.60282E-02                               t=        0.1
symmetry> number of core atoms=      19 core symmetry T d  after        8 quenches
 Qu          9 E=    -519.384610181208     steps=  183 RMS= 0.57216E-02 Markov E=    -529.873449006495     t=        0.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -530.9900945        -529.8734490    
Qu         10 E=     -530.9900944889 steps=  146 RMS= 0.61751E-02                               t=        0.1
Qu         11 E=     -520.7435266986 steps=   76 RMS= 0.68928E-02                               t=        0.1
Qu         12 E=     -524.7206540071 steps=   96 RMS= 0.58505E-02                               t=        0.1
symmetry> number of core atoms=      19 core symmetry C2   after       12 quenches
 Qu         13 E=    -525.498337716714     steps=  235 RMS= 0.56241E-02 Markov E=    -530.990094488875     t=        0.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -531.9277225        -530.9900945    
Qu         14 E=     -531.9277225083 steps=  127 RMS= 0.66648E-02                               t=        0.2
Qu         15 E=     -526.6872659796 steps=   90 RMS= 0.51585E-02                               t=        0.2
Qu         16 E=     -530.7804231530 steps=   89 RMS= 0.67731E-02                               t=        0.2
symmetry> number of core atoms=      19 core symmetry C2   after       16 quenches
 Qu         17 E=    -521.702568718640     steps=  151 RMS= 0.44298E-02 Markov E=    -531.927722508315     t=        0.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -532.5584276        -531.9277225    
Qu         18 E=     -532.5584276443 steps=   87 RMS= 0.66588E-02                               t=        0.2
Qu         19 E=     -523.6827398493 steps=  155 RMS= 0.56032E-02                               t=        0.2
Qu         20 E=     -526.5783698352 steps=  107 RMS= 0.66588E-02                               t=        0.2
symmetry> number of core atoms=      19 core symmetry C2   after       20 quenches
 Qu         21 E=    -529.838120594019     steps=  119 RMS= 0.62188E-02 Markov E=    -532.558427644273     t=        0.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu         22 E=     -532.5584542654 steps=   92 RMS= 0.61478E-02                               t=        0.2
Qu         23 E=     -530.7418167291 steps=  124 RMS= 0.63218E-02                               t=        0.2
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -532.9263442        -532.5584543    
Qu         24 E=     -532.9263441693 steps=  159 RMS= 0.64266E-02                               t=        0.2
symmetry> number of core atoms=      19 core symmetry C2   after       24 quenches
 Qu         25 E=    -530.085163733478     steps=  162 RMS= 0.55833E-02 Markov E=    -532.926344169256     t=        0.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -533.9086940        -532.9263442    
Qu         26 E=     -533.9086940383 steps=   42 RMS= 0.50813E-02                               t=        0.2
Qu         27 E=     -533.0478429126 steps=   52 RMS= 0.60326E-02                               t=        0.2
symmetry> number of core atoms=      55 core symmetry T    after       27 quenches
 Qu         28 E=    -531.907068278625     steps=   71 RMS= 0.39539E-02 Markov E=    -533.908694038252     t=        0.3
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     5
symmetry> no possibilities with complete orbits filled, number in core=      79
symmetry> number of core atoms=      43 core symmetry T    after       28 quenches
 Qu         29 E=    -530.262487615782     steps=  108 RMS= 0.69311E-02 Markov E=    -533.908694038252     t=        0.3
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -534.7672787        -533.9086940    
 Qu         30 E=    -534.767278697357     steps=   95 RMS= 0.69851E-02 Markov E=    -533.908694038252     t=        0.3
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     5
symmetry> no possibilities with complete orbits filled, number in core=      79
symmetry> number of core atoms=      79 core symmetry T    after       30 quenches
 Qu         31 E=    -532.874827772329     steps=   79 RMS= 0.46074E-02 Markov E=    -534.767278697357     t=        0.3
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -535.2627039        -534.7672787    
 Qu         32 E=    -535.262703887585     steps=   98 RMS= 0.55058E-02 Markov E=    -534.767278697357     t=        0.3
symmetry> initialising origin for     79 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     5
symmetry> no possibilities with complete orbits filled, number in core=      79
symmetry> number of core atoms=      79 core symmetry T    after       32 quenches
 Qu         33 E=    -530.401290595651     steps=  108 RMS= 0.62251E-02 Markov E=    -535.262703887585     t=        0.3
 Qu         34 E=    -533.081378242162     steps=  106 RMS= 0.46387E-02 Markov E=    -535.262703887585     t=        0.3
 Qu         35 E=    -534.768034991894     steps=  143 RMS= 0.49156E-02 Markov E=    -535.262703887585     t=        0.3
 Qu         36 E=    -533.080460428018     steps=  110 RMS= 0.68170E-02 Markov E=    -535.262703887585     t=        0.3
 Qu         37 E=    -531.050556958617     steps=   97 RMS= 0.57440E-02 Markov E=    -535.262703887585     t=        0.3
 Qu         38 E=    -533.891765227614     steps=  117 RMS= 0.68423E-02 Markov E=    -535.262703887585     t=        0.3
 Qu         39 E=    -533.085436849438     steps=   85 RMS= 0.49559E-02 Markov E=    -535.262703887585     t=        0.3
newres> Moving current best minimum to position      1 in the AVOID list E=    -535.2627039    
newres> Energy has not improved since step       14 - reseeding
newres> Parallel run      1 has the highest energy      -535.2627038876
newres> Full reseeding
 Qu         40 E=    -517.633465922123     steps=  527 RMS= 0.67497E-02 Markov E=    -508.314049217358     t=        0.4
 Qu         41 E=    -520.066736015409     steps=  213 RMS= 0.66345E-02 Markov E=    -517.633465922123     t=        0.4
 Qu         42 E=    -518.702975176551     steps=  327 RMS= 0.68783E-02 Markov E=    -520.066736015409     t=        0.4
 Qu         43 E=    -518.582489770239     steps=  198 RMS= 0.65961E-02 Markov E=    -520.066736015409     t=        0.4
 Qu         44 E=    -515.002533888621     steps=  280 RMS= 0.61487E-02 Markov E=    -520.066736015409     t=        0.4
 Qu         45 E=    -521.228538345421     steps=  259 RMS= 0.64688E-02 Markov E=    -520.066736015409     t=        0.5
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu         46 E=     -517.0381552024 steps=  189 RMS= 0.60171E-02                               t=        0.5
Qu         47 E=     -520.4291299978 steps=  244 RMS= 0.50406E-02                               t=        0.5
Qu         48 E=     -516.0487611260 steps=  169 RMS= 0.68563E-02                               t=        0.5
symmetry> number of core atoms=       4 core symmetry C2   after       48 quenches
 Qu         49 E=    -521.909911157802     steps=  220 RMS= 0.57951E-02 Markov E=    -521.228538345421     t=        0.5
 Qu         50 E=    -521.156059234601     steps=  287 RMS= 0.63520E-02 Markov E=    -521.909911157802     t=        0.5
 Qu         51 E=    -519.310773420822     steps=  401 RMS= 0.68245E-02 Markov E=    -521.909911157802     t=        0.5
 Qu         52 E=    -522.424564416240     steps=  359 RMS= 0.66700E-02 Markov E=    -521.909911157802     t=        0.6
 Qu         53 E=    -517.559137840452     steps=  306 RMS= 0.62362E-02 Markov E=    -522.424564416240     t=        0.6
 Qu         54 E=    -520.820430791716     steps=  212 RMS= 0.54341E-02 Markov E=    -522.424564416240     t=        0.6
 Qu         55 E=    -523.855502226633     steps=  373 RMS= 0.58178E-02 Markov E=    -520.820430791716     t=        0.6
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu         56 E=     -529.5496280613 steps=  243 RMS= 0.60302E-02                               t=        0.6
Qu         57 E=     -527.3870442920 steps=  413 RMS= 0.55969E-02                               t=        0.7
Qu         58 E=     -529.3125075473 steps=  280 RMS= 0.66474E-02                               t=        0.7
symmetry> number of core atoms=       5 core symmetry C2   after       58 quenches
 Qu         59 E=    -528.580955301644     steps=  145 RMS= 0.55695E-02 Markov E=    -529.549628061296     t=        0.7
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu         60 E=     -528.8898032806 steps=   32 RMS= 0.38418E-02                               t=        0.7
Qu         61 E=     -528.9037377516 steps=   34 RMS= 0.65606E-02                               t=        0.7
Qu         62 E=     -528.5874220174 steps=   33 RMS= 0.55364E-02                               t=        0.7
symmetry> number of core atoms=      13 core symmetry I    after       62 quenches
 Qu         63 E=    -530.549285235118     steps=  125 RMS= 0.62120E-02 Markov E=    -529.549628061296     t=        0.7
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu         64 E=     -528.9036877844 steps=   34 RMS= 0.56590E-02                               t=        0.7
Qu         65 E=     -528.5874304908 steps=   33 RMS= 0.56103E-02                               t=        0.7
Qu         66 E=     -525.3855802012 steps=   32 RMS= 0.61378E-02                               t=        0.7
symmetry> number of core atoms=      13 core symmetry I    after       66 quenches
 Qu         67 E=    -530.740726519651     steps=  151 RMS= 0.67542E-02 Markov E=    -530.549285235118     t=        0.7
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu         68 E=     -524.4342877242 steps=   34 RMS= 0.57572E-02                               t=        0.7
Qu         69 E=     -523.9583347266 steps=   40 RMS= 0.43325E-02                               t=        0.7
Qu         70 E=     -524.2383661987 steps=   38 RMS= 0.68445E-02                               t=        0.7
symmetry> number of core atoms=      13 core symmetry I    after       70 quenches
 Qu         71 E=    -527.770581410413     steps=  139 RMS= 0.68554E-02 Markov E=    -530.740726519651     t=        0.7
 Qu         72 E=    -525.655390040617     steps=  158 RMS= 0.65315E-02 Markov E=    -530.740726519651     t=        0.7
 Qu         73 E=    -531.250295766289     steps=  282 RMS= 0.69290E-02 Markov E=    -530.740726519651     t=        0.8
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu         74 E=     -531.7115737848 steps=   32 RMS= 0.68388E-02                               t=        0.8
Qu         75 E=     -531.7134921326 steps=   34 RMS= 0.44349E-02                               t=        0.8
Qu         76 E=     -529.8985601566 steps=   31 RMS= 0.59310E-02                               t=        0.8
symmetry> number of core atoms=      14 core symmetry C s  after       76 quenches
 Qu         77 E=    -529.284305791847     steps=  110 RMS= 0.56882E-02 Markov E=    -531.711573784780     t=        0.8
symmetry> initialising origin for     14 atoms
symmetry> symmetry analysis for point group I number of generators=   3
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu         78 E=     -528.3460255075 steps=   41 RMS= 0.60708E-02                               t=        0.8
Qu         79 E=     -528.0032360989 steps=   40 RMS= 0.63088E-02                               t=        0.8
Qu         80 E=     -524.5546526436 steps=   38 RMS= 0.55878E-02                               t=        0.8
symmetry> number of core atoms=      13 core symmetry I    after       80 quenches
 Qu         81 E=    -523.747200175107     steps=  224 RMS= 0.61296E-02 Markov E=    -529.284305791847     t=        0.8
 Qu         82 E=    -525.419216532022     steps=  364 RMS= 0.55591E-02 Markov E=    -529.284305791847     t=        0.8
 Qu         83 E=    -528.202564455843     steps=  214 RMS= 0.58682E-02 Markov E=    -529.284305791847     t=        0.8
 Qu         84 E=    -528.526173482282     steps=  217 RMS= 0.62091E-02 Markov E=    -529.284305791847     t=        0.8
 Qu         85 E=    -527.363514207049     steps=  132 RMS= 0.59540E-02 Markov E=    -529.284305791847     t=        0.8
 Qu         86 E=    -525.729739377028     steps=  131 RMS= 0.58643E-02 Markov E=    -529.284305791847     t=        0.9
 Qu         87 E=    -530.880658130214     steps=  183 RMS= 0.67211E-02 Markov E=    -529.284305791847     t=        0.9
newres> Moving current best minimum to position      2 in the AVOID list E=    -531.7115738    
newres> Energy has not improved since step       41 - reseeding
newres> Parallel run      1 has the highest energy      -531.7115737848
newres> Full reseeding
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu         88 E=     -518.6525982021 steps=  143 RMS= 0.63881E-02                               t=        0.9
Qu         89 E=     -521.0807526781 steps=  185 RMS= 0.66699E-02                               t=        0.9
Qu         90 E=     -518.6163893576 steps=  151 RMS= 0.62360E-02                               t=        0.9
symmetry> number of core atoms=       4 core symmetry C2   after       90 quenches
 Qu         91 E=    -515.747288165397     steps=  249 RMS= 0.60672E-02 Markov E=    -521.080752678071     t=        0.9
 Qu         92 E=    -518.029714396055     steps=  217 RMS= 0.54835E-02 Markov E=    -521.080752678071     t=        1.0
Acceptance ratio for previous     50 steps=  0.3333  FAC=  1.0500
 Qu         93 E=    -518.529737972898     steps=  416 RMS= 0.60295E-02 Markov E=    -521.080752678071     t=        1.0
 Qu         94 E=    -512.001846792639     steps=  299 RMS= 0.54108E-02 Markov E=    -521.080752678071     t=        1.0
 Qu         95 E=    -517.294441226211     steps=  213 RMS= 0.58841E-02 Markov E=    -521.080752678071     t=        1.0
 Qu         96 E=    -519.937998391343     steps=  412 RMS= 0.61175E-02 Markov E=    -521.080752678071     t=        1.0
 Qu         97 E=    -522.297914262704     steps=  229 RMS= 0.62814E-02 Markov E=    -519.937998391343     t=        1.0
 Qu         98 E=    -518.636252702902     steps=  282 RMS= 0.58189E-02 Markov E=    -522.297914262704     t=        1.1
 Qu         99 E=    -517.985623824367     steps=  176 RMS= 0.64131E-02 Markov E=    -522.297914262704     t=        1.1
 Qu        100 E=    -523.531245241979     steps=  181 RMS= 0.64684E-02 Markov E=    -522.297914262704     t=        1.1
 Qu        101 E=    -519.603072352214     steps=  241 RMS= 0.56379E-02 Markov E=    -523.531245241979     t=        1.1
 Qu        102 E=    -518.324571083844     steps=  199 RMS= 0.62651E-02 Markov E=    -523.531245241979     t=        1.1
 Qu        103 E=    -518.117838943365     steps=  260 RMS= 0.69501E-02 Markov E=    -523.531245241979     t=        1.1
 Qu        104 E=    -512.013927932305     steps=  169 RMS= 0.63421E-02 Markov E=    -523.531245241979     t=        1.1
 Qu        105 E=    -525.338552532041     steps=  421 RMS= 0.65468E-02 Markov E=    -523.531245241979     t=        1.2
 Qu        106 E=    -517.938850558735     steps=  199 RMS= 0.48748E-02 Markov E=    -525.338552532041     t=        1.2
 Qu        107 E=    -517.664728657866     steps=  450 RMS= 0.57683E-02 Markov E=    -525.338552532041     t=        1.2
 Qu        108 E=    -519.316570233519     steps=  259 RMS= 0.65455E-02 Markov E=    -525.338552532041     t=        1.2
 Qu        109 E=    -518.810253396863     steps=  335 RMS= 0.52318E-02 Markov E=    -525.338552532041     t=        1.2
 Qu        110 E=    -520.091051902699     steps=  144 RMS= 0.59025E-02 Markov E=    -525.338552532041     t=        1.2
 Qu        111 E=    -513.111984155752     steps=  300 RMS= 0.65877E-02 Markov E=    -525.338552532041     t=        1.3
 Qu        112 E=    -517.242418991196     steps=  353 RMS= 0.63327E-02 Markov E=    -525.338552532041     t=        1.3
newres> Moving current best minimum to position      3 in the AVOID list E=    -525.3385525    
newres> Energy has not improved since step       63 - reseeding
newres> Parallel run      1 has the highest energy      -525.3385525320
newres> Full reseeding
 Qu        113 E=    -512.671654615850     steps=  320 RMS= 0.63967E-02 Markov E=    -508.339800896388     t=        1.3
 Qu        114 E=    -515.544203017672     steps=  251 RMS= 0.68742E-02 Markov E=    -512.671654615850     t=        1.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu        115 E=     -523.1458662011 steps=  319 RMS= 0.61308E-02                               t=        1.4
Qu        116 E=     -522.0726249000 steps=  233 RMS= 0.67749E-02                               t=        1.4
Qu        117 E=     -520.0702735903 steps=  237 RMS= 0.55280E-02                               t=        1.4
symmetry> number of core atoms=       7 core symmetry C s  after      117 quenches
 Qu        118 E=    -518.184864567546     steps=  254 RMS= 0.63781E-02 Markov E=    -523.145866201146     t=        1.4
 Qu        119 E=    -515.521458796573     steps=  315 RMS= 0.65572E-02 Markov E=    -523.145866201146     t=        1.4
 Qu        120 E=    -517.714925535921     steps=  358 RMS= 0.51536E-02 Markov E=    -523.145866201146     t=        1.4
 Qu        121 E=    -518.915953503943     steps=  303 RMS= 0.69400E-02 Markov E=    -523.145866201146     t=        1.5
 Qu        122 E=    -521.940838425136     steps=  134 RMS= 0.55308E-02 Markov E=    -523.145866201146     t=        1.5
 Qu        123 E=    -520.154890795814     steps=  259 RMS= 0.66811E-02 Markov E=    -523.145866201146     t=        1.5
 Qu        124 E=    -528.955240848584     steps=  349 RMS= 0.57005E-02 Markov E=    -523.145866201146     t=        1.5
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     2
Qu        125 E=     -534.0714838087 steps=   19 RMS= 0.64178E-02                               t=        1.5
Qu        126 E=     -529.3213424189 steps=   23 RMS= 0.68635E-02                               t=        1.5
Qu        127 E=     -532.5213489867 steps=   24 RMS= 0.47643E-02                               t=        1.5
symmetry> number of core atoms=      16 core symmetry T d  after      127 quenches
 Qu        128 E=    -527.127509194750     steps=  195 RMS= 0.47357E-02 Markov E=    -534.071483808675     t=        1.5
symmetry> initialising origin for     16 atoms
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     2 was    18
symmetry> after adding the remaining     5 non-identity elements there are    23 in total
symmetry> no possibilities with complete orbits filled, number in core=      20
symmetry> number of core atoms=       4 core symmetry T d  after      128 quenches
 Qu        129 E=    -531.160309731785     steps=   50 RMS= 0.63803E-02 Markov E=    -534.071483808675     t=        1.5
 Qu        130 E=    -532.740529767156     steps=   51 RMS= 0.56556E-02 Markov E=    -534.071483808675     t=        1.5
 Qu        131 E=    -531.717469639524     steps=   85 RMS= 0.69302E-02 Markov E=    -534.071483808675     t=        1.5
 Qu        132 E=    -531.160401962956     steps=   56 RMS= 0.68383E-02 Markov E=    -534.071483808675     t=        1.5
 Qu        133 E=    -531.653027072835     steps=   54 RMS= 0.61979E-02 Markov E=    -534.071483808675     t=        1.5
 Qu        134 E=    -530.852718918955     steps=   52 RMS= 0.61356E-02 Markov E=    -534.071483808675     t=        1.5
 Qu        135 E=    -531.770586748809     steps=   42 RMS= 0.64401E-02 Markov E=    -534.071483808675     t=        1.5
newres> Moving current best minimum to position      4 in the AVOID list E=    -534.0714838    
newres> Energy has not improved since step       80 - reseeding
newres> Parallel run      1 has the highest energy      -534.0714838087
newres> Full reseeding
 Qu        136 E=    -523.326695081100     steps=  275 RMS= 0.62906E-02 Markov E=    -509.461995727657     t=        1.6
 Qu        137 E=    -519.821336491474     steps=  373 RMS= 0.59907E-02 Markov E=    -523.326695081100     t=        1.6
 Qu        138 E=    -510.003969095148     steps=  211 RMS= 0.55367E-02 Markov E=    -523.326695081100     t=        1.6
 Qu        139 E=    -509.821473203025     steps=  163 RMS= 0.66120E-02 Markov E=    -523.326695081100     t=        1.6
 Qu        140 E=    -514.982491472519     steps=  216 RMS= 0.65357E-02 Markov E=    -523.326695081100     t=        1.6
 Qu        141 E=    -515.030656685788     steps=  269 RMS= 0.64111E-02 Markov E=    -523.326695081100     t=        1.7
 Qu        142 E=    -516.982059070072     steps=  323 RMS= 0.61337E-02 Markov E=    -523.326695081100     t=        1.7
 Qu        143 E=    -522.521801134566     steps=  537 RMS= 0.59555E-02 Markov E=    -523.326695081100     t=        1.7
newres> Moving current best minimum to position      5 in the AVOID list E=    -523.3266951    
newres> Energy has not improved since step       88 - reseeding
newres> Parallel run      1 has the highest energy      -523.3266950811
newres> Full reseeding
 Qu        144 E=    -516.742186975423     steps=  320 RMS= 0.63502E-02 Markov E=    -511.767254347193     t=        1.8
 Qu        145 E=    -517.792312740271     steps=  223 RMS= 0.57121E-02 Markov E=    -516.742186975423     t=        1.8
 Qu        146 E=    -520.479201948398     steps=  380 RMS= 0.54084E-02 Markov E=    -517.792312740271     t=        1.8
 Qu        147 E=    -518.227600484090     steps=  394 RMS= 0.67512E-02 Markov E=    -520.479201948398     t=        1.8
 Qu        148 E=    -513.209892747146     steps=  195 RMS= 0.67650E-02 Markov E=    -520.479201948398     t=        1.8
Acceptance ratio for previous     50 steps=  0.6667  FAC=  1.0500
 Qu        149 E=    -521.036200178915     steps=  283 RMS= 0.60517E-02 Markov E=    -520.479201948398     t=        1.8
 Qu        150 E=    -517.645010313421     steps=  259 RMS= 0.61451E-02 Markov E=    -521.036200178915     t=        1.9
 Qu        151 E=    -532.134891591090     steps=  299 RMS= 0.62944E-02 Markov E=    -521.036200178915     t=        1.9
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        152 E=     -512.4428089402 steps=  260 RMS= 0.60700E-02                               t=        1.9
Qu        153 E=     -518.8102432088 steps=  256 RMS= 0.60232E-02                               t=        1.9
Qu        154 E=     -515.3997778492 steps=  180 RMS= 0.56592E-02                               t=        1.9
symmetry> number of core atoms=      13 core symmetry I    after      154 quenches
 Qu        155 E=    -527.106144128715     steps=  107 RMS= 0.66367E-02 Markov E=    -532.134891591090     t=        1.9
 Qu        156 E=    -532.534548992974     steps=  222 RMS= 0.69616E-02 Markov E=    -532.134891591090     t=        1.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        157 E=     -514.2351551035 steps=  248 RMS= 0.67624E-02                               t=        1.9
Qu        158 E=     -517.2344280012 steps=  290 RMS= 0.50472E-02                               t=        2.0
Qu        159 E=     -513.6630366812 steps=  162 RMS= 0.62907E-02                               t=        2.0
symmetry> number of core atoms=      13 core symmetry I    after      159 quenches
 Qu        160 E=    -530.825749591974     steps=  214 RMS= 0.61444E-02 Markov E=    -532.534548992974     t=        2.0
 Qu        161 E=    -533.196950908883     steps=  119 RMS= 0.54996E-02 Markov E=    -532.534548992974     t=        2.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      18 core symmetry I    after      161 quenches
 Qu        162 E=    -524.285648491113     steps=  203 RMS= 0.65802E-02 Markov E=    -533.196950908883     t=        2.0
 Qu        163 E=    -533.977973419506     steps=  287 RMS= 0.58183E-02 Markov E=    -533.196950908883     t=        2.0
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        164 E=     -511.9271328902 steps=  202 RMS= 0.66788E-02                               t=        2.0
Qu        165 E=     -512.3107323146 steps=  217 RMS= 0.64685E-02                               t=        2.1
Qu        166 E=     -521.0181889082 steps=  467 RMS= 0.68523E-02                               t=        2.1
symmetry> number of core atoms=      13 core symmetry I    after      166 quenches
 Qu        167 E=    -521.494635374117     steps=  405 RMS= 0.57492E-02 Markov E=    -533.977973419506     t=        2.1
 Qu        168 E=    -534.047618538123     steps=  152 RMS= 0.61940E-02 Markov E=    -533.977973419506     t=        2.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        169 E=     -521.7567463314 steps=   83 RMS= 0.60170E-02                               t=        2.1
Qu        170 E=     -525.9216179608 steps=   71 RMS= 0.67215E-02                               t=        2.1
Qu        171 E=     -522.9529218104 steps=   54 RMS= 0.67946E-02                               t=        2.1
symmetry> number of core atoms=      18 core symmetry I    after      171 quenches
 Qu        172 E=    -531.944549025932     steps=  108 RMS= 0.65181E-02 Markov E=    -534.047618538123     t=        2.1
 Qu        173 E=    -535.143734157262     steps=  284 RMS= 0.56508E-02 Markov E=    -534.047618538123     t=        2.1
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        174 E=     -512.6548313364 steps=  196 RMS= 0.62046E-02                               t=        2.2
Qu        175 E=     -517.4016139399 steps=  259 RMS= 0.67559E-02                               t=        2.2
Qu        176 E=     -512.0677708883 steps=  155 RMS= 0.48818E-02                               t=        2.2
symmetry> number of core atoms=      13 core symmetry I    after      176 quenches
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -535.4217632        -535.2627039    
 Qu        177 E=    -535.421763168577     steps=  132 RMS= 0.58444E-02 Markov E=    -535.143734157262     t=        2.2
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        178 E=     -515.7829190777 steps=  399 RMS= 0.69646E-02                               t=        2.2
Qu        179 E=     -515.4016713084 steps=  425 RMS= 0.67719E-02                               t=        2.2
Qu        180 E=     -507.3775351960 steps=  173 RMS= 0.60838E-02                               t=        2.3
symmetry> number of core atoms=      13 core symmetry I    after      180 quenches
 Qu        181 E=    -533.300633946816     steps=  288 RMS= 0.68240E-02 Markov E=    -535.421763168577     t=        2.3
 Qu        182 E=    -534.231400894010     steps=  120 RMS= 0.63117E-02 Markov E=    -535.421763168577     t=        2.3
 Qu        183 E=    -526.910823702359     steps=  136 RMS= 0.66814E-02 Markov E=    -535.421763168577     t=        2.3
 Qu        184 E=    -535.234083265566     steps=  140 RMS= 0.51389E-02 Markov E=    -535.421763168577     t=        2.3
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -537.5689551        -535.4217632    
Qu        185 E=     -537.5689550544 steps=   51 RMS= 0.55334E-02                               t=        2.3
Qu        186 E=     -536.6512212767 steps=   49 RMS= 0.67724E-02                               t=        2.3
Qu        187 E=     -536.9538970728 steps=   42 RMS= 0.54310E-02                               t=        2.3
symmetry> number of core atoms=      18 core symmetry C2v  after      187 quenches
 Qu        188 E=    -533.295658054288     steps=  132 RMS= 0.50773E-02 Markov E=    -537.568955054405     t=        2.3
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    13 was     4
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      18 core symmetry I    after      188 quenches
 Qu        189 E=    -521.073933835647     steps=  150 RMS= 0.63100E-02 Markov E=    -537.568955054405     t=        2.3
 Qu        190 E=    -536.698528183118     steps=   89 RMS= 0.44111E-02 Markov E=    -537.568955054405     t=        2.3
 Qu        191 E=    -532.044689089637     steps=   87 RMS= 0.56734E-02 Markov E=    -537.568955054405     t=        2.3
 Qu        192 E=    -524.957427683862     steps=  182 RMS= 0.65339E-02 Markov E=    -537.568955054405     t=        2.3
 Qu        193 E=    -535.411846493818     steps=  125 RMS= 0.62143E-02 Markov E=    -537.568955054405     t=        2.3
 Qu        194 E=    -535.693151003260     steps=  206 RMS= 0.62313E-02 Markov E=    -537.568955054405     t=        2.4
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        195 E=     -528.9399177013 steps=  113 RMS= 0.66396E-02                               t=        2.4
Qu        196 E=     -532.9002720230 steps=   61 RMS= 0.62273E-02                               t=        2.4
Qu        197 E=     -532.9337848527 steps=   61 RMS= 0.65806E-02                               t=        2.4
symmetry> number of core atoms=      18 core symmetry I    after      197 quenches
 Qu        198 E=    -530.103388799246     steps=  147 RMS= 0.55433E-02 Markov E=    -535.693151003260     t=        2.4
newres> Moving current best minimum to position      6 in the AVOID list E=    -537.5689551    
newres> Energy has not improved since step      119 - reseeding
newres> Parallel run      1 has the highest energy      -537.5689550544
newres> Full reseeding
 Qu        199 E=    -518.514972626749     steps=  374 RMS= 0.63420E-02 Markov E=    -516.037549236071     t=        2.4
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        200 E=     -530.0591120484 steps=  275 RMS= 0.48800E-02                               t=        2.5
Qu        201 E=     -529.1652049357 steps=  283 RMS= 0.66929E-02                               t=        2.5
Qu        202 E=     -529.9949129388 steps=  244 RMS= 0.65956E-02                               t=        2.5
symmetry> number of core atoms=       4 core symmetry T d  after      202 quenches
 Qu        203 E=    -525.117193575928     steps=  324 RMS= 0.67039E-02 Markov E=    -530.059112048379     t=        2.5
symmetry> symmetry analysis for point group I h number of generators=  14
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu        204 E=     -527.5370208062 steps=  122 RMS= 0.67935E-02                               t=        2.5
Qu        205 E=     -529.7737350815 steps=   99 RMS= 0.58713E-02                               t=        2.5
Qu        206 E=     -526.1867558754 steps=  153 RMS= 0.56781E-02                               t=        2.5
symmetry> number of core atoms=      13 core symmetry I h  after      206 quenches
 Qu        207 E=    -522.853803678881     steps=  217 RMS= 0.68924E-02 Markov E=    -530.059112048379     t=        2.6
 Qu        208 E=    -529.298712177451     steps=  111 RMS= 0.66820E-02 Markov E=    -530.059112048379     t=        2.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=   5
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu        209 E=     -535.0606789723 steps=   75 RMS= 0.55761E-02                               t=        2.6
Qu        210 E=     -534.8305696358 steps=   66 RMS= 0.53458E-02                               t=        2.6
Qu        211 E=     -531.1179692524 steps=   68 RMS= 0.63535E-02                               t=        2.6
symmetry> number of core atoms=      13 core symmetry I h  after      211 quenches
 Qu        212 E=    -532.250611656405     steps=  230 RMS= 0.68040E-02 Markov E=    -535.060678972342     t=        2.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  12
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu        213 E=     -526.9280706640 steps=   34 RMS= 0.62688E-02                               t=        2.6
Qu        214 E=     -526.9280569840 steps=   33 RMS= 0.55010E-02                               t=        2.6
Qu        215 E=     -523.7156761251 steps=   40 RMS= 0.58535E-02                               t=        2.6
symmetry> number of core atoms=      43 core symmetry I h  after      215 quenches
 Qu        216 E=    -536.460591195617     steps=   68 RMS= 0.47962E-02 Markov E=    -535.060678972342     t=        2.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=   9
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
symmetry> no possibilities with complete orbits filled, number in core=      79
symmetry> number of core atoms=      43 core symmetry I h  after      216 quenches
 Qu        217 E=    -534.137838837613     steps=   62 RMS= 0.62465E-02 Markov E=    -536.460591195617     t=        2.6
 Qu        218 E=    -536.049641165317     steps=   64 RMS= 0.66935E-02 Markov E=    -536.460591195617     t=        2.6
 Qu        219 E=    -534.576153233115     steps=   85 RMS= 0.58320E-02 Markov E=    -536.460591195617     t=        2.6
 Qu        220 E=    -536.460639728680     steps=   60 RMS= 0.44295E-02 Markov E=    -536.460591195617     t=        2.6
 Qu        221 E=    -536.049753516173     steps=   72 RMS= 0.54241E-02 Markov E=    -536.460639728680     t=        2.7
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
Qu        222 E=     -533.5710513494 steps=   33 RMS= 0.48801E-02                               t=        2.7
Qu        223 E=     -517.9534183257 steps=   45 RMS= 0.67960E-02                               t=        2.7
Qu        224 E=     -527.5295595749 steps=   39 RMS= 0.67772E-02                               t=        2.7
symmetry> number of core atoms=      13 core symmetry I    after      224 quenches
 Qu        225 E=    -514.381980163444     steps=  346 RMS= 0.62935E-02 Markov E=    -536.049753516173     t=        2.7
 Qu        226 E=    -536.262353626336     steps=  108 RMS= 0.53489E-02 Markov E=    -536.049753516173     t=        2.7
newres> Moving current best minimum to position      7 in the AVOID list E=    -536.4606397    
newres> Energy has not improved since step      132 - reseeding
newres> Parallel run      1 has the highest energy      -536.4606397287
newres> Full reseeding
 Qu        227 E=    -512.865937858082     steps=  210 RMS= 0.58176E-02 Markov E=    -508.810547292463     t=        2.7
 Qu        228 E=    -532.012383775621     steps=  351 RMS= 0.61745E-02 Markov E=    -512.865937858082     t=        2.7
symmetry> symmetry analysis for point group T h number of generators=  14
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu        229 E=     -537.5006965237 steps=   21 RMS= 0.59536E-02                               t=        2.7
Qu        230 E=     -536.6066647651 steps=   24 RMS= 0.46538E-02                               t=        2.7
Qu        231 E=     -537.0363209626 steps=   20 RMS= 0.52182E-02                               t=        2.8
symmetry> number of core atoms=       6 core symmetry T h  after      231 quenches
 Qu        232 E=    -520.552213615108     steps=  165 RMS= 0.53419E-02 Markov E=    -537.500696523707     t=        2.8
symmetry> symmetry analysis for point group T h number of generators=  14
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     2 was    42
symmetry> after adding the remaining     5 non-identity elements there are    47 in total
symmetry> no possibilities with complete orbits filled, number in core=      51
symmetry> number of core atoms=       6 core symmetry T h  after      232 quenches
 Qu        233 E=    -536.633358571501     steps=  102 RMS= 0.67227E-02 Markov E=    -537.500696523707     t=        2.8
 Qu        234 E=    -537.500777692494     steps=   46 RMS= 0.55921E-02 Markov E=    -537.500696523707     t=        2.8
 Qu        235 E=    -537.500695446165     steps=   47 RMS= 0.60765E-02 Markov E=    -537.500777692494     t=        2.8
 Qu        236 E=    -534.821933989582     steps=   78 RMS= 0.68597E-02 Markov E=    -537.500695446165     t=        2.8
 Qu        237 E=    -537.500771815340     steps=   49 RMS= 0.58340E-02 Markov E=    -537.500695446165     t=        2.8
 Qu        238 E=    -534.441695325183     steps=   96 RMS= 0.55037E-02 Markov E=    -537.500771815340     t=        2.8
 Qu        239 E=    -537.500734405170     steps=   60 RMS= 0.69949E-02 Markov E=    -537.500771815340     t=        2.8
newres> Moving current best minimum to position      8 in the AVOID list E=    -537.5007777    
newres> Energy has not improved since step      142 - reseeding
newres> Parallel run      1 has the highest energy      -537.5007776925
newres> Full reseeding
symmetry> symmetry analysis for point group T number of generators=   2
symmetry> using point group of order    60 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    59
symmetry> using subgroup of order     2 constructed from lost operation
Qu        240 E=     -521.0841774891 steps=  127 RMS= 0.59413E-02                               t=        2.8
Qu        241 E=     -522.4968097076 steps=   69 RMS= 0.55703E-02                               t=        2.8
Qu        242 E=     -521.7370442480 steps=   98 RMS= 0.45043E-02                               t=        2.8
symmetry> number of core atoms=      13 core symmetry T    after      242 quenches
 Qu        243 E=    -526.382739521176     steps=  231 RMS= 0.67832E-02 Markov E=    -522.496809707562     t=        2.8
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  17
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu        244 E=     -530.5531676666 steps=   32 RMS= 0.63096E-02                               t=        2.9
Qu        245 E=     -528.2976199551 steps=   31 RMS= 0.55807E-02                               t=        2.9
Qu        246 E=     -527.2377526891 steps=   35 RMS= 0.47400E-02                               t=        2.9
symmetry> number of core atoms=      13 core symmetry I h  after      246 quenches
 Qu        247 E=    -518.678684190831     steps=  249 RMS= 0.61785E-02 Markov E=    -530.553167666607     t=        2.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  13
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu        248 E=     -528.1349143741 steps=   33 RMS= 0.67708E-02                               t=        2.9
Qu        249 E=     -530.8631258214 steps=   31 RMS= 0.48971E-02                               t=        2.9
Qu        250 E=     -528.4948990898 steps=   35 RMS= 0.55821E-02                               t=        2.9
symmetry> number of core atoms=      13 core symmetry I h  after      250 quenches
 Qu        251 E=    -528.484035612239     steps=  220 RMS= 0.50604E-02 Markov E=    -530.863125821388     t=        2.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu        252 E=     -530.1067241136 steps=   25 RMS= 0.66434E-02                               t=        2.9
Qu        253 E=     -529.2415655795 steps=   29 RMS= 0.59703E-02                               t=        2.9
Qu        254 E=     -531.4807294966 steps=   29 RMS= 0.46711E-02                               t=        2.9
symmetry> number of core atoms=      13 core symmetry I h  after      254 quenches
 Qu        255 E=    -530.336266193742     steps=  107 RMS= 0.63619E-02 Markov E=    -531.480729496624     t=        2.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  21
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu        256 E=     -530.1268229249 steps=   30 RMS= 0.42652E-02                               t=        2.9
Qu        257 E=     -526.9713862972 steps=   29 RMS= 0.54438E-02                               t=        2.9
Qu        258 E=     -526.9101287843 steps=   28 RMS= 0.61240E-02                               t=        2.9
symmetry> number of core atoms=      13 core symmetry I h  after      258 quenches
 Qu        259 E=    -531.292995431167     steps=   65 RMS= 0.69709E-02 Markov E=    -531.480729496624     t=        2.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  15
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu        260 E=     -522.4482847122 steps=   31 RMS= 0.62505E-02                               t=        3.0
Qu        261 E=     -524.7353653767 steps=   75 RMS= 0.67595E-02                               t=        3.0
Qu        262 E=     -522.4483503801 steps=   33 RMS= 0.61957E-02                               t=        3.0
symmetry> number of core atoms=      13 core symmetry I h  after      262 quenches
 Qu        263 E=    -535.853699911804     steps=   59 RMS= 0.69032E-02 Markov E=    -531.292995431167     t=        3.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=  14
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
symmetry> using point group of order    60 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    59
symmetry> using subgroup of order     5 constructed from lost operation
Qu        264 E=     -514.4368133354 steps=   33 RMS= 0.57518E-02                               t=        3.0
Qu        265 E=     -514.4368094663 steps=   34 RMS= 0.65477E-02                               t=        3.0
Qu        266 E=     -514.4368203427 steps=   38 RMS= 0.38694E-02                               t=        3.0
symmetry> number of core atoms=      13 core symmetry I    after      266 quenches
 Qu        267 E=    -531.182891479944     steps=  104 RMS= 0.67757E-02 Markov E=    -535.853699911804     t=        3.0
 Qu        268 E=    -520.640694726674     steps=  329 RMS= 0.62997E-02 Markov E=    -535.853699911804     t=        3.0
 Qu        269 E=    -532.674958567739     steps=  133 RMS= 0.67163E-02 Markov E=    -535.853699911804     t=        3.0
 Qu        270 E=    -531.935760429653     steps=  107 RMS= 0.67180E-02 Markov E=    -535.853699911804     t=        3.0
 Qu        271 E=    -532.824267668307     steps=  162 RMS= 0.43267E-02 Markov E=    -535.853699911804     t=        3.0
 Qu        272 E=    -522.282103937599     steps=  460 RMS= 0.66948E-02 Markov E=    -535.853699911804     t=        3.1
 Qu        273 E=    -524.665359430432     steps=  345 RMS= 0.69423E-02 Markov E=    -535.853699911804     t=        3.1
newres> Moving current best minimum to position      9 in the AVOID list E=    -535.8536999    
newres> Energy has not improved since step      155 - reseeding
newres> Parallel run      1 has the highest energy      -535.8536999118
newres> Full reseeding
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        274 E=     -520.9662691266 steps=  232 RMS= 0.53532E-02                               t=        3.1
Qu        275 E=     -515.6385458472 steps=  168 RMS= 0.67902E-02                               t=        3.1
Qu        276 E=     -515.4200945808 steps=  308 RMS= 0.57994E-02                               t=        3.1
symmetry> number of core atoms=       5 core symmetry C s  after      276 quenches
 Qu        277 E=    -523.624408909978     steps=  345 RMS= 0.69777E-02 Markov E=    -520.966269126599     t=        3.2
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        278 E=     -523.4858182145 steps=   81 RMS= 0.63441E-02                               t=        3.2
Qu        279 E=     -525.6975752587 steps=   88 RMS= 0.65156E-02                               t=        3.2
Qu        280 E=     -524.9925780747 steps=   88 RMS= 0.49005E-02                               t=        3.2
symmetry> number of core atoms=       5 core symmetry C s  after      280 quenches
 Qu        281 E=    -531.137638006333     steps=  205 RMS= 0.58401E-02 Markov E=    -525.697575258708     t=        3.2
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu        282 E=     -532.9114218109 steps=   28 RMS= 0.58452E-02                               t=        3.2
Qu        283 E=     -533.5163740690 steps=   30 RMS= 0.55751E-02                               t=        3.2
Qu        284 E=     -530.0575529316 steps=   31 RMS= 0.49397E-02                               t=        3.2
symmetry> number of core atoms=      14 core symmetry C2v  after      284 quenches
 Qu        285 E=    -532.647668072128     steps=  135 RMS= 0.67790E-02 Markov E=    -533.516374069016     t=        3.2
symmetry> initialising origin for     14 atoms
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     5
Qu        286 E=     -533.8446055583 steps=  184 RMS= 0.56604E-02                               t=        3.2
Qu        287 E=     -510.2115902859 steps=  233 RMS= 0.68145E-02                               t=        3.2
Qu        288 E=     -518.6324575195 steps=  232 RMS= 0.66572E-02                               t=        3.2
symmetry> number of core atoms=       4 core symmetry T d  after      288 quenches
 Qu        289 E=    -525.311269144029     steps=  281 RMS= 0.68474E-02 Markov E=    -533.844605558279     t=        3.3
symmetry> symmetry analysis for point group T number of generators=   1
symmetry> using point group of order     3 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
Qu        290 E=     -532.8483380720 steps=  104 RMS= 0.59332E-02                               t=        3.3
Qu        291 E=     -525.9823064368 steps=  207 RMS= 0.67779E-02                               t=        3.3
Qu        292 E=     -523.7671530935 steps=  175 RMS= 0.68857E-02                               t=        3.3
symmetry> number of core atoms=       4 core symmetry T    after      292 quenches
 Qu        293 E=    -520.580804092409     steps=  234 RMS= 0.60177E-02 Markov E=    -533.844605558279     t=        3.3
 Qu        294 E=    -523.697847945220     steps=  285 RMS= 0.60959E-02 Markov E=    -533.844605558279     t=        3.3
 Qu        295 E=    -531.897330585442     steps=  274 RMS= 0.66548E-02 Markov E=    -533.844605558279     t=        3.3
 Qu        296 E=    -518.489422340573     steps=  306 RMS= 0.59399E-02 Markov E=    -533.844605558279     t=        3.4
 Qu        297 E=    -523.377244200456     steps=  228 RMS= 0.50819E-02 Markov E=    -533.844605558279     t=        3.4
 Qu        298 E=    -531.449822055671     steps=  221 RMS= 0.60881E-02 Markov E=    -533.844605558279     t=        3.4
 Qu        299 E=    -529.116842036803     steps=  272 RMS= 0.65573E-02 Markov E=    -533.844605558279     t=        3.4
newres> Moving current best minimum to position     10 in the AVOID list E=    -533.8446056    
newres> Energy has not improved since step      166 - reseeding
newres> Parallel run      1 has the highest energy      -533.8446055583
newres> Full reseeding
 Qu        300 E=    -513.073481676483     steps=  368 RMS= 0.63610E-02 Markov E=    -510.175819535124     t=        3.4
 Qu        301 E=    -515.343379458906     steps=  224 RMS= 0.66483E-02 Markov E=    -513.073481676483     t=        3.4
 Qu        302 E=    -522.103827148343     steps=  245 RMS= 0.47935E-02 Markov E=    -515.343379458906     t=        3.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu        303 E=     -524.4550130102 steps=   61 RMS= 0.65243E-02                               t=        3.5
Qu        304 E=     -523.9138486877 steps=   63 RMS= 0.68511E-02                               t=        3.5
Qu        305 E=     -524.2139436260 steps=   64 RMS= 0.65746E-02                               t=        3.5
symmetry> number of core atoms=       8 core symmetry C s  after      305 quenches
 Qu        306 E=    -520.257393836450     steps=  312 RMS= 0.53851E-02 Markov E=    -524.455013010227     t=        3.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        307 E=    -521.421934294326     steps=  224 RMS= 0.62192E-02 Markov E=    -524.455013010227     t=        3.5
 Qu        308 E=    -519.345912747017     steps=  350 RMS= 0.62042E-02 Markov E=    -524.455013010227     t=        3.5
 Qu        309 E=    -516.930720046134     steps=  230 RMS= 0.57539E-02 Markov E=    -524.455013010227     t=        3.5
 Qu        310 E=    -518.790919214437     steps=  194 RMS= 0.62416E-02 Markov E=    -524.455013010227     t=        3.6
 Qu        311 E=    -515.074983074646     steps=  240 RMS= 0.58289E-02 Markov E=    -524.455013010227     t=        3.6
 Qu        312 E=    -515.155909387434     steps=  430 RMS= 0.64084E-02 Markov E=    -524.455013010227     t=        3.6
 Qu        313 E=    -520.700454262924     steps=  443 RMS= 0.63426E-02 Markov E=    -524.455013010227     t=        3.6
newres> Moving current best minimum to position      1 in the AVOID list E=    -524.4550130    
newres> Energy has not improved since step      177 - reseeding
newres> Parallel run      1 has the highest energy      -524.4550130102
newres> Full reseeding
 Qu        314 E=    -522.573242204953     steps=  575 RMS= 0.57949E-02 Markov E=    -514.361177623061     t=        3.7
 Qu        315 E=    -515.690079649717     steps=  255 RMS= 0.62586E-02 Markov E=    -522.573242204953     t=        3.7
 Qu        316 E=    -521.022612435008     steps=  300 RMS= 0.69650E-02 Markov E=    -522.573242204953     t=        3.7
 Qu        317 E=    -515.479852993834     steps=  241 RMS= 0.61756E-02 Markov E=    -521.022612435008     t=        3.7
 Qu        318 E=    -516.990033296213     steps=  438 RMS= 0.62423E-02 Markov E=    -521.022612435008     t=        3.8
 Qu        319 E=    -522.802545158368     steps=  329 RMS= 0.61502E-02 Markov E=    -521.022612435008     t=        3.8
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        320 E=     -521.5036150613 steps=   55 RMS= 0.54389E-02                               t=        3.8
Qu        321 E=     -523.1623625285 steps=   56 RMS= 0.46532E-02                               t=        3.8
Qu        322 E=     -523.3843742285 steps=   51 RMS= 0.42051E-02                               t=        3.8
symmetry> number of core atoms=      14 core symmetry C2   after      322 quenches
 Qu        323 E=    -529.371122800348     steps=  199 RMS= 0.58877E-02 Markov E=    -523.384374228516     t=        3.8
symmetry> initialising origin for     14 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        324 E=     -533.1565320073 steps=  118 RMS= 0.57583E-02                               t=        3.8
Qu        325 E=     -523.2861866928 steps=   45 RMS= 0.63309E-02                               t=        3.8
Qu        326 E=     -530.7240824955 steps=  112 RMS= 0.57456E-02                               t=        3.8
symmetry> number of core atoms=      13 core symmetry I    after      326 quenches
 Qu        327 E=    -530.205690708986     steps=  224 RMS= 0.67752E-02 Markov E=    -533.156532007278     t=        3.8
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        328 E=     -527.9599571866 steps=   88 RMS= 0.65668E-02                               t=        3.8
Qu        329 E=     -527.6920357280 steps=   60 RMS= 0.59459E-02                               t=        3.9
Qu        330 E=     -526.3437631569 steps=   91 RMS= 0.54781E-02                               t=        3.9
symmetry> number of core atoms=      13 core symmetry I    after      330 quenches
 Qu        331 E=    -533.170929474547     steps=  209 RMS= 0.64354E-02 Markov E=    -530.205690708986     t=        3.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu        332 E=     -533.6300624063 steps=   92 RMS= 0.42569E-02                               t=        3.9
Qu        333 E=     -533.4829023162 steps=  105 RMS= 0.57559E-02                               t=        3.9
Qu        334 E=     -533.4828472640 steps=  102 RMS= 0.57748E-02                               t=        3.9
symmetry> number of core atoms=      13 core symmetry I    after      334 quenches
 Qu        335 E=    -534.991393701667     steps=  133 RMS= 0.62731E-02 Markov E=    -533.630062406343     t=        3.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        336 E=     -527.6753147129 steps=   34 RMS= 0.68202E-02                               t=        3.9
Qu        337 E=     -527.6752603327 steps=   34 RMS= 0.63664E-02                               t=        3.9
Qu        338 E=     -524.4343504365 steps=   36 RMS= 0.59306E-02                               t=        3.9
symmetry> number of core atoms=      14 core symmetry C2   after      338 quenches
 Qu        339 E=    -531.416648997670     steps=  153 RMS= 0.65916E-02 Markov E=    -534.991393701667     t=        3.9
 Qu        340 E=    -532.685255741805     steps=  121 RMS= 0.59134E-02 Markov E=    -534.991393701667     t=        3.9
 Qu        341 E=    -531.423875226921     steps=  218 RMS= 0.46358E-02 Markov E=    -534.991393701667     t=        3.9
 Qu        342 E=    -534.317308113480     steps=  393 RMS= 0.57517E-02 Markov E=    -534.991393701667     t=        4.0
symmetry> initialising origin for     14 atoms
symmetry> symmetry analysis for point group C s number of generators=   2
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     1
Qu        343 E=     -534.1380371713 steps=   23 RMS= 0.67510E-02                               t=        4.0
Qu        344 E=     -532.5473315837 steps=   31 RMS= 0.68838E-02                               t=        4.0
Qu        345 E=     -528.0213894397 steps=   34 RMS= 0.58416E-02                               t=        4.0
symmetry> number of core atoms=      16 core symmetry C s  after      345 quenches
 Qu        346 E=    -531.804158503829     steps=  193 RMS= 0.66116E-02 Markov E=    -534.317308113480     t=        4.0
 Qu        347 E=    -535.152008727189     steps=  131 RMS= 0.66397E-02 Markov E=    -534.317308113480     t=        4.0
Acceptance ratio for previous     50 steps=  0.5882  FAC=  1.0500
symmetry> initialising origin for     16 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        348 E=    -533.464064152155     steps=  155 RMS= 0.53469E-02 Markov E=    -535.152008727189     t=        4.0
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        349 E=    -523.615591616293     steps=  285 RMS= 0.63172E-02 Markov E=    -533.464064152155     t=        4.0
 Qu        350 E=    -519.286195068608     steps=  364 RMS= 0.55323E-02 Markov E=    -533.464064152155     t=        4.0
 Qu        351 E=    -513.859321056810     steps=  333 RMS= 0.62643E-02 Markov E=    -533.464064152155     t=        4.1
 Qu        352 E=    -515.279222342824     steps=  184 RMS= 0.59147E-02 Markov E=    -533.464064152155     t=        4.1
 Qu        353 E=    -520.483527682731     steps=  312 RMS= 0.69027E-02 Markov E=    -533.464064152155     t=        4.1
 Qu        354 E=    -513.719016360511     steps=  411 RMS= 0.61304E-02 Markov E=    -533.464064152155     t=        4.1
newres> Moving current best minimum to position      2 in the AVOID list E=    -535.1520087    
newres> Energy has not improved since step      200 - reseeding
newres> Parallel run      1 has the highest energy      -535.1520087272
newres> Full reseeding
 Qu        355 E=    -515.572203833469     steps=  361 RMS= 0.66916E-02 Markov E=    -500.168728493311     t=        4.1
 Qu        356 E=    -519.413379311640     steps=  220 RMS= 0.64208E-02 Markov E=    -515.572203833469     t=        4.2
 Qu        357 E=    -517.661617330805     steps=  269 RMS= 0.56378E-02 Markov E=    -519.413379311640     t=        4.2
 Qu        358 E=    -519.094935375575     steps=  374 RMS= 0.56471E-02 Markov E=    -519.413379311640     t=        4.2
 Qu        359 E=    -524.318102236810     steps=  239 RMS= 0.63404E-02 Markov E=    -519.094935375575     t=        4.2
 Qu        360 E=    -520.960566993008     steps=  323 RMS= 0.68097E-02 Markov E=    -524.318102236810     t=        4.2
 Qu        361 E=    -522.340361056000     steps=  224 RMS= 0.67895E-02 Markov E=    -524.318102236810     t=        4.2
 Qu        362 E=    -523.566014329582     steps=  362 RMS= 0.56567E-02 Markov E=    -524.318102236810     t=        4.3
 Qu        363 E=    -518.554957230423     steps=  249 RMS= 0.68272E-02 Markov E=    -524.318102236810     t=        4.3
 Qu        364 E=    -535.734739764423     steps=  235 RMS= 0.53346E-02 Markov E=    -524.318102236810     t=        4.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     1
Qu        365 E=     -536.8196866885 steps=   21 RMS= 0.50894E-02                               t=        4.3
Qu        366 E=     -535.8774136947 steps=   22 RMS= 0.68656E-02                               t=        4.3
Qu        367 E=     -536.4747874671 steps=   20 RMS= 0.69617E-02                               t=        4.3
symmetry> number of core atoms=      34 core symmetry C s  after      367 quenches
 Qu        368 E=    -534.247692065510     steps=   96 RMS= 0.50483E-02 Markov E=    -536.819686688494     t=        4.3
symmetry> initialising origin for     34 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    13 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -541.2126406        -537.5689551    
Qu        369 E=     -541.2126405634 steps=   21 RMS= 0.58748E-02                               t=        4.3
Qu        370 E=     -534.7631693134 steps=   21 RMS= 0.69231E-02                               t=        4.3
Qu        371 E=     -530.9093995644 steps=   25 RMS= 0.61920E-02                               t=        4.3
symmetry> number of core atoms=      30 core symmetry C2v  after      371 quenches
 Qu        372 E=    -534.021586790023     steps=  145 RMS= 0.67624E-02 Markov E=    -541.212640563373     t=        4.3
symmetry> initialising origin for     30 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -543.6428691        -541.2126406    
 Qu        373 E=    -543.642869082497     steps=   99 RMS= 0.60556E-02 Markov E=    -541.212640563373     t=        4.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        374 E=    -540.811788759418     steps=   54 RMS= 0.69031E-02 Markov E=    -543.642869082497     t=        4.3
 Qu        375 E=    -541.079727360909     steps=   60 RMS= 0.64406E-02 Markov E=    -543.642869082497     t=        4.3
 Qu        376 E=    -540.063927468754     steps=   62 RMS= 0.63488E-02 Markov E=    -543.642869082497     t=        4.3
 Qu        377 E=    -541.079782644422     steps=   47 RMS= 0.53712E-02 Markov E=    -543.642869082497     t=        4.3
 Qu        378 E=    -540.853800812119     steps=   69 RMS= 0.58338E-02 Markov E=    -543.642869082497     t=        4.3
 Qu        379 E=    -540.811954263041     steps=   57 RMS= 0.65710E-02 Markov E=    -543.642869082497     t=        4.4
 Qu        380 E=    -540.579000830243     steps=  106 RMS= 0.69676E-02 Markov E=    -543.642869082497     t=        4.4
newres> Moving current best minimum to position      3 in the AVOID list E=    -543.6428691    
newres> Energy has not improved since step      220 - reseeding
newres> Parallel run      1 has the highest energy      -543.6428690825
newres> Full reseeding
 Qu        381 E=    -514.755277702826     steps=  207 RMS= 0.69683E-02 Markov E=    -514.212561324789     t=        4.4
 Qu        382 E=    -518.503964297471     steps=  325 RMS= 0.63687E-02 Markov E=    -514.755277702826     t=        4.4
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        383 E=     -523.4555179736 steps=  110 RMS= 0.67824E-02                               t=        4.4
Qu        384 E=     -518.9466608525 steps=   92 RMS= 0.50462E-02                               t=        4.4
Qu        385 E=     -518.6181069806 steps=   80 RMS= 0.67983E-02                               t=        4.4
symmetry> number of core atoms=      13 core symmetry C2   after      385 quenches
 Qu        386 E=    -516.070880661442     steps=  210 RMS= 0.68897E-02 Markov E=    -523.455517973605     t=        4.4
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        387 E=    -520.517616464278     steps=   93 RMS= 0.52682E-02 Markov E=    -523.455517973605     t=        4.4
 Qu        388 E=    -523.857899301925     steps=   80 RMS= 0.60183E-02 Markov E=    -523.455517973605     t=        4.5
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        389 E=    -523.960210063229     steps=   67 RMS= 0.57568E-02 Markov E=    -523.857899301925     t=        4.5
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        390 E=    -520.878927998546     steps=   97 RMS= 0.48270E-02 Markov E=    -523.960210063229     t=        4.5
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      95
symmetry> number of core atoms=      15 core symmetry C2v  after      390 quenches
 Qu        391 E=    -521.773461743526     steps=   79 RMS= 0.68482E-02 Markov E=    -520.878927998546     t=        4.5
symmetry> initialising origin for     15 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        392 E=    -523.319788329768     steps=   83 RMS= 0.44707E-02 Markov E=    -521.773461743526     t=        4.5
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        393 E=    -521.742963380779     steps=   68 RMS= 0.56536E-02 Markov E=    -523.319788329768     t=        4.5
 Qu        394 E=    -520.237433657566     steps=  106 RMS= 0.54469E-02 Markov E=    -523.319788329768     t=        4.5
 Qu        395 E=    -521.439100168714     steps=   84 RMS= 0.69287E-02 Markov E=    -523.319788329768     t=        4.5
 Qu        396 E=    -521.418151009518     steps=   69 RMS= 0.66282E-02 Markov E=    -523.319788329768     t=        4.5
newres> Moving current best minimum to position      4 in the AVOID list E=    -523.9602101    
newres> Energy has not improved since step      233 - reseeding
newres> Parallel run      1 has the highest energy      -523.9602100632
newres> Full reseeding
 Qu        397 E=    -510.862607716855     steps=  310 RMS= 0.52668E-02 Markov E=    -513.280938196731     t=        4.6
 Qu        398 E=    -514.448299558102     steps=  508 RMS= 0.61951E-02 Markov E=    -513.280938196731     t=        4.6
 Qu        399 E=    -514.651301141900     steps=  363 RMS= 0.65418E-02 Markov E=    -514.448299558102     t=        4.6
 Qu        400 E=    -517.150745184115     steps=  278 RMS= 0.66987E-02 Markov E=    -514.651301141900     t=        4.6
 Qu        401 E=    -519.345936004486     steps=  221 RMS= 0.64339E-02 Markov E=    -517.150745184115     t=        4.6
 Qu        402 E=    -513.997108042379     steps=  277 RMS= 0.69775E-02 Markov E=    -519.345936004486     t=        4.6
 Qu        403 E=    -535.093273155488     steps=  335 RMS= 0.47722E-02 Markov E=    -519.345936004486     t=        4.7
symmetry> symmetry analysis for point group T h number of generators=   9
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        404 E=     -531.5783807664 steps=   32 RMS= 0.62929E-02                               t=        4.7
Qu        405 E=     -531.7186982381 steps=   32 RMS= 0.39491E-02                               t=        4.7
Qu        406 E=     -529.5066255252 steps=   34 RMS= 0.51857E-02                               t=        4.7
symmetry> number of core atoms=      13 core symmetry T h  after      406 quenches
 Qu        407 E=    -522.409893493279     steps=  279 RMS= 0.66993E-02 Markov E=    -535.093273155488     t=        4.7
 Qu        408 E=    -529.262491485078     steps=  182 RMS= 0.58975E-02 Markov E=    -535.093273155488     t=        4.7
 Qu        409 E=    -532.348353233242     steps=  173 RMS= 0.63570E-02 Markov E=    -535.093273155488     t=        4.7
Acceptance ratio for previous     50 steps=  0.5455  FAC=  1.0500
 Qu        410 E=    -532.772298657830     steps=  132 RMS= 0.45063E-02 Markov E=    -535.093273155488     t=        4.7
 Qu        411 E=    -524.462481196281     steps=  359 RMS= 0.67597E-02 Markov E=    -535.093273155488     t=        4.8
 Qu        412 E=    -523.881988184738     steps=  336 RMS= 0.69204E-02 Markov E=    -535.093273155488     t=        4.8
 Qu        413 E=    -523.697455332111     steps=  294 RMS= 0.60185E-02 Markov E=    -535.093273155488     t=        4.8
newres> Moving current best minimum to position      5 in the AVOID list E=    -535.0932732    
newres> Energy has not improved since step      247 - reseeding
newres> Parallel run      1 has the highest energy      -535.0932731555
newres> Full reseeding
 Qu        414 E=    -518.159802206257     steps=  289 RMS= 0.65723E-02 Markov E=    -510.091688172093     t=        4.8
 Qu        415 E=    -519.319490523150     steps=  416 RMS= 0.61149E-02 Markov E=    -518.159802206257     t=        4.8
 Qu        416 E=    -518.287276440089     steps=  269 RMS= 0.67974E-02 Markov E=    -519.319490523150     t=        4.9
 Qu        417 E=    -518.272334298774     steps=  203 RMS= 0.49437E-02 Markov E=    -519.319490523150     t=        4.9
 Qu        418 E=    -518.479167132257     steps=  262 RMS= 0.63274E-02 Markov E=    -519.319490523150     t=        4.9
 Qu        419 E=    -517.307753434462     steps=  288 RMS= 0.68678E-02 Markov E=    -519.319490523150     t=        4.9
 Qu        420 E=    -515.686938263452     steps=  260 RMS= 0.45897E-02 Markov E=    -519.319490523150     t=        4.9
 Qu        421 E=    -531.425809592532     steps=  267 RMS= 0.64294E-02 Markov E=    -519.319490523150     t=        4.9
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        422 E=     -518.8475771235 steps=   32 RMS= 0.67508E-02                               t=        4.9
Qu        423 E=     -516.5256012204 steps=   31 RMS= 0.68914E-02                               t=        4.9
Qu        424 E=     -516.5257242901 steps=   35 RMS= 0.57849E-02                               t=        4.9
symmetry> number of core atoms=      18 core symmetry I    after      424 quenches
 Qu        425 E=    -527.045763817161     steps=  209 RMS= 0.56039E-02 Markov E=    -531.425809592532     t=        5.0
 Qu        426 E=    -533.625098046755     steps=  165 RMS= 0.53065E-02 Markov E=    -531.425809592532     t=        5.0
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        427 E=     -518.8477099282 steps=   35 RMS= 0.59828E-02                               t=        5.0
Qu        428 E=     -513.1076674734 steps=   36 RMS= 0.53487E-02                               t=        5.0
Qu        429 E=     -513.2092299210 steps=   36 RMS= 0.65427E-02                               t=        5.0
symmetry> number of core atoms=      18 core symmetry I    after      429 quenches
 Qu        430 E=    -533.159914051712     steps=   99 RMS= 0.49567E-02 Markov E=    -533.625098046755     t=        5.0
 Qu        431 E=    -536.455696910467     steps=   78 RMS= 0.55062E-02 Markov E=    -533.625098046755     t=        5.0
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        432 E=     -518.3197010719 steps=   29 RMS= 0.64136E-02                               t=        5.0
Qu        433 E=     -531.5701912817 steps=   29 RMS= 0.65705E-02                               t=        5.0
Qu        434 E=     -516.8903431585 steps=   31 RMS= 0.59631E-02                               t=        5.0
symmetry> number of core atoms=      18 core symmetry I    after      434 quenches
 Qu        435 E=    -533.333195101213     steps=  128 RMS= 0.49473E-02 Markov E=    -536.455696910467     t=        5.0
 Qu        436 E=    -525.648196782945     steps=  197 RMS= 0.67804E-02 Markov E=    -536.455696910467     t=        5.0
 Qu        437 E=    -523.210539671569     steps=  198 RMS= 0.59318E-02 Markov E=    -536.455696910467     t=        5.0
 Qu        438 E=    -537.047370958014     steps=  200 RMS= 0.51578E-02 Markov E=    -536.455696910467     t=        5.0
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        439 E=     -531.5702115694 steps=   25 RMS= 0.58893E-02                               t=        5.0
Qu        440 E=     -530.0552228556 steps=   22 RMS= 0.65187E-02                               t=        5.0
Qu        441 E=     -522.9533793848 steps=   26 RMS= 0.61415E-02                               t=        5.0
symmetry> number of core atoms=      18 core symmetry I    after      441 quenches
 Qu        442 E=    -537.794353099853     steps=  168 RMS= 0.64346E-02 Markov E=    -537.047370958014     t=        5.1
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        443 E=     -531.5702568223 steps=   26 RMS= 0.46902E-02                               t=        5.1
Qu        444 E=     -530.0552093863 steps=   23 RMS= 0.62456E-02                               t=        5.1
Qu        445 E=     -522.9534281002 steps=   29 RMS= 0.61662E-02                               t=        5.1
symmetry> number of core atoms=      18 core symmetry I    after      445 quenches
 Qu        446 E=    -531.134461511522     steps=   98 RMS= 0.48960E-02 Markov E=    -537.794353099853     t=        5.1
 Qu        447 E=    -519.311552338930     steps=  330 RMS= 0.52912E-02 Markov E=    -537.794353099853     t=        5.1
 Qu        448 E=    -537.164958200752     steps=   99 RMS= 0.67341E-02 Markov E=    -537.794353099853     t=        5.1
 Qu        449 E=    -536.217237768533     steps=  106 RMS= 0.64449E-02 Markov E=    -537.794353099853     t=        5.1
 Qu        450 E=    -533.987806636749     steps=  157 RMS= 0.58921E-02 Markov E=    -537.794353099853     t=        5.1
 Qu        451 E=    -523.366784663237     steps=  137 RMS= 0.44518E-02 Markov E=    -537.794353099853     t=        5.1
 Qu        452 E=    -535.803723591144     steps=  113 RMS= 0.67687E-02 Markov E=    -537.794353099853     t=        5.1
newres> Moving current best minimum to position      6 in the AVOID list E=    -537.7943531    
newres> Energy has not improved since step      271 - reseeding
newres> Parallel run      1 has the highest energy      -537.7943530999
newres> Full reseeding
 Qu        453 E=    -513.817044211827     steps=  274 RMS= 0.67426E-02 Markov E=    -511.766259604949     t=        5.2
 Qu        454 E=    -515.775311774041     steps=  308 RMS= 0.59535E-02 Markov E=    -513.817044211827     t=        5.2
 Qu        455 E=    -514.733770090060     steps=  318 RMS= 0.57727E-02 Markov E=    -515.775311774041     t=        5.2
 Qu        456 E=    -520.744122931887     steps=  191 RMS= 0.68467E-02 Markov E=    -515.775311774041     t=        5.2
 Qu        457 E=    -512.662170315704     steps=  184 RMS= 0.62327E-02 Markov E=    -520.744122931887     t=        5.2
 Qu        458 E=    -517.772634747462     steps=  388 RMS= 0.58482E-02 Markov E=    -520.744122931887     t=        5.2
 Qu        459 E=    -514.955837576445     steps=  358 RMS= 0.69705E-02 Markov E=    -520.744122931887     t=        5.3
 Qu        460 E=    -517.099353171256     steps=  254 RMS= 0.61923E-02 Markov E=    -520.744122931887     t=        5.3
 Qu        461 E=    -516.829107392748     steps=  465 RMS= 0.59980E-02 Markov E=    -520.744122931887     t=        5.3
 Qu        462 E=    -513.239306045885     steps=  289 RMS= 0.52656E-02 Markov E=    -520.744122931887     t=        5.3
 Qu        463 E=    -521.152523124249     steps=  289 RMS= 0.52095E-02 Markov E=    -520.744122931887     t=        5.3
 Qu        464 E=    -526.914802741528     steps=  259 RMS= 0.69275E-02 Markov E=    -521.152523124249     t=        5.4
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     5
symmetry> no possibilities with complete orbits filled, number in core=      28
symmetry> number of core atoms=      13 core symmetry T    after      464 quenches
 Qu        465 E=    -521.873288674902     steps=  159 RMS= 0.52573E-02 Markov E=    -526.914802741528     t=        5.4
 Qu        466 E=    -518.419322493169     steps=  175 RMS= 0.47317E-02 Markov E=    -526.914802741528     t=        5.4
 Qu        467 E=    -516.243572924339     steps=  203 RMS= 0.59280E-02 Markov E=    -526.914802741528     t=        5.4
 Qu        468 E=    -519.844555490117     steps=  156 RMS= 0.62139E-02 Markov E=    -526.914802741528     t=        5.4
 Qu        469 E=    -523.835781047041     steps=  297 RMS= 0.66704E-02 Markov E=    -526.914802741528     t=        5.4
 Qu        470 E=    -521.324371590539     steps=  232 RMS= 0.49166E-02 Markov E=    -526.914802741528     t=        5.4
 Qu        471 E=    -529.195448221369     steps=  183 RMS= 0.50745E-02 Markov E=    -526.914802741528     t=        5.4
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     5
symmetry> no possibilities with complete orbits filled, number in core=      37
symmetry> number of core atoms=      13 core symmetry T    after      471 quenches
 Qu        472 E=    -526.966408161314     steps=  231 RMS= 0.62920E-02 Markov E=    -529.195448221369     t=        5.5
 Qu        473 E=    -518.146245721980     steps=  242 RMS= 0.69465E-02 Markov E=    -529.195448221369     t=        5.5
 Qu        474 E=    -527.765240159515     steps=  172 RMS= 0.45794E-02 Markov E=    -529.195448221369     t=        5.5
Acceptance ratio for previous     50 steps=  0.3043  FAC=  1.0500
 Qu        475 E=    -527.991918919961     steps=  254 RMS= 0.56839E-02 Markov E=    -529.195448221369     t=        5.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     5
symmetry> no possibilities with complete orbits filled, number in core=      49
symmetry> number of core atoms=      13 core symmetry T    after      475 quenches
 Qu        476 E=    -526.029872160663     steps=  210 RMS= 0.44431E-02 Markov E=    -527.991918919961     t=        5.5
 Qu        477 E=    -526.763389275563     steps=  108 RMS= 0.62881E-02 Markov E=    -527.991918919961     t=        5.5
 Qu        478 E=    -526.440956087090     steps=  223 RMS= 0.63237E-02 Markov E=    -527.991918919961     t=        5.5
newres> Moving current best minimum to position      7 in the AVOID list E=    -529.1954482    
newres> Energy has not improved since step      297 - reseeding
newres> Parallel run      1 has the highest energy      -529.1954482214
newres> Full reseeding
 Qu        479 E=    -516.363665650835     steps=  301 RMS= 0.55722E-02 Markov E=    -504.478112944295     t=        5.6
 Qu        480 E=    -517.343316384868     steps=  334 RMS= 0.63598E-02 Markov E=    -516.363665650835     t=        5.6
 Qu        481 E=    -513.456241537418     steps=  163 RMS= 0.63392E-02 Markov E=    -517.343316384868     t=        5.6
 Qu        482 E=    -527.193114753546     steps=  231 RMS= 0.39476E-02 Markov E=    -517.343316384868     t=        5.6
 Qu        483 E=    -528.901078466917     steps=  149 RMS= 0.68043E-02 Markov E=    -527.193114753546     t=        5.6
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     1
Qu        484 E=     -526.0113076404 steps=   42 RMS= 0.67337E-02                               t=        5.6
Qu        485 E=     -528.4762090020 steps=   36 RMS= 0.47577E-02                               t=        5.6
Qu        486 E=     -528.6483504860 steps=   34 RMS= 0.59211E-02                               t=        5.6
symmetry> number of core atoms=      28 core symmetry C s  after      486 quenches
 Qu        487 E=    -530.241137712384     steps=  105 RMS= 0.69132E-02 Markov E=    -528.901078466917     t=        5.6
symmetry> initialising origin for     28 atoms
 Qu        488 E=    -512.525559606882     steps=  221 RMS= 0.58953E-02 Markov E=    -530.241137712384     t=        5.6
 Qu        489 E=    -520.083165668927     steps=  268 RMS= 0.62141E-02 Markov E=    -530.241137712384     t=        5.7
 Qu        490 E=    -516.546468639486     steps=  282 RMS= 0.53326E-02 Markov E=    -530.241137712384     t=        5.7
 Qu        491 E=    -514.174241008285     steps=  206 RMS= 0.58359E-02 Markov E=    -530.241137712384     t=        5.7
 Qu        492 E=    -521.541029209820     steps=  456 RMS= 0.62964E-02 Markov E=    -530.241137712384     t=        5.7
 Qu        493 E=    -510.661816966912     steps=  207 RMS= 0.57210E-02 Markov E=    -530.241137712384     t=        5.7
 Qu        494 E=    -524.662737318261     steps=  299 RMS= 0.63389E-02 Markov E=    -530.241137712384     t=        5.7
newres> Moving current best minimum to position      8 in the AVOID list E=    -530.2411377    
newres> Energy has not improved since step      310 - reseeding
newres> Parallel run      1 has the highest energy      -530.2411377124
newres> Full reseeding
 Qu        495 E=    -527.334008791728     steps=  484 RMS= 0.44535E-02 Markov E=    -511.206684204539     t=        5.8
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    13 was     1
Qu        496 E=     -525.3285752974 steps=  137 RMS= 0.54558E-02                               t=        5.8
Qu        497 E=     -526.0862356470 steps=  130 RMS= 0.68551E-02                               t=        5.8
Qu        498 E=     -525.6763300475 steps=  127 RMS= 0.64951E-02                               t=        5.8
symmetry> number of core atoms=      25 core symmetry C s  after      498 quenches
 Qu        499 E=    -526.520947403313     steps=  146 RMS= 0.67089E-02 Markov E=    -527.334008791728     t=        5.8
symmetry> initialising origin for     25 atoms
 Qu        500 E=    -519.537137485693     steps=  183 RMS= 0.67428E-02 Markov E=    -526.520947403313     t=        5.8
 Qu        501 E=    -522.886433616644     steps=  381 RMS= 0.38982E-02 Markov E=    -526.520947403313     t=        5.9
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        502 E=     -524.7433365104 steps=   69 RMS= 0.40504E-02                               t=        5.9
Qu        503 E=     -524.7432413079 steps=   75 RMS= 0.63971E-02                               t=        5.9
Qu        504 E=     -518.9018089060 steps=   79 RMS= 0.64654E-02                               t=        5.9
symmetry> number of core atoms=      18 core symmetry C s  after      504 quenches
 Qu        505 E=    -521.658288425871     steps=  217 RMS= 0.58682E-02 Markov E=    -524.743336510396     t=        5.9
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        506 E=     -523.7774424460 steps=   32 RMS= 0.57761E-02                               t=        5.9
Qu        507 E=     -519.6205033497 steps=   84 RMS= 0.58125E-02                               t=        5.9
Qu        508 E=     -517.1926741004 steps=   28 RMS= 0.64987E-02                               t=        5.9
symmetry> number of core atoms=      18 core symmetry I    after      508 quenches
 Qu        509 E=    -524.141032188744     steps=  128 RMS= 0.51910E-02 Markov E=    -524.743336510396     t=        5.9
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        510 E=     -523.7773388464 steps=   29 RMS= 0.58765E-02                               t=        5.9
Qu        511 E=     -520.6099967659 steps=   92 RMS= 0.47526E-02                               t=        5.9
Qu        512 E=     -517.1927194544 steps=   30 RMS= 0.62667E-02                               t=        5.9
symmetry> number of core atoms=      18 core symmetry I    after      512 quenches
 Qu        513 E=    -524.954607965153     steps=  145 RMS= 0.46183E-02 Markov E=    -524.141032188744     t=        5.9
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
Qu        514 E=     -519.7630469900 steps=   93 RMS= 0.56129E-02                               t=        5.9
Qu        515 E=     -521.0931608619 steps=  113 RMS= 0.50699E-02                               t=        5.9
Qu        516 E=     -523.7774352407 steps=   38 RMS= 0.59569E-02                               t=        5.9
symmetry> number of core atoms=      18 core symmetry I    after      516 quenches
 Qu        517 E=    -519.859000057237     steps=  177 RMS= 0.64792E-02 Markov E=    -524.954607965153     t=        6.0
newres> Moving current best minimum to position      9 in the AVOID list E=    -527.3340088    
newres> Energy has not improved since step      318 - reseeding
newres> Parallel run      1 has the highest energy      -527.3340087917
newres> Full reseeding
 Qu        518 E=    -516.997462854816     steps=  540 RMS= 0.52584E-02 Markov E=    -509.855821837316     t=        6.0
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        519 E=    -522.638563051336     steps=  343 RMS= 0.68269E-02 Markov E=    -516.997462854816     t=        6.0
 Qu        520 E=    -513.241030524752     steps=  251 RMS= 0.56653E-02 Markov E=    -522.638563051336     t=        6.1
 Qu        521 E=    -520.461878014987     steps=  227 RMS= 0.62641E-02 Markov E=    -522.638563051336     t=        6.1
 Qu        522 E=    -522.137982047540     steps=  290 RMS= 0.55568E-02 Markov E=    -520.461878014987     t=        6.1
symmetry> symmetry analysis for point group T number of generators=   1
symmetry> using point group of order     3 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
Qu        523 E=     -520.7486548617 steps=  149 RMS= 0.56722E-02                               t=        6.1
Qu        524 E=     -526.6798858385 steps=  171 RMS= 0.56876E-02                               t=        6.1
Qu        525 E=     -524.0992974419 steps=  178 RMS= 0.61454E-02                               t=        6.1
symmetry> number of core atoms=       4 core symmetry T    after      525 quenches
 Qu        526 E=    -520.333395512787     steps=  152 RMS= 0.68354E-02 Markov E=    -526.679885838512     t=        6.1
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        527 E=     -519.7358318615 steps=  126 RMS= 0.68821E-02                               t=        6.1
Qu        528 E=     -528.5229135379 steps=   64 RMS= 0.65070E-02                               t=        6.1
Qu        529 E=     -529.6148694754 steps=   70 RMS= 0.50274E-02                               t=        6.1
symmetry> number of core atoms=       4 core symmetry T d  after      529 quenches
 Qu        530 E=    -522.820767610447     steps=  209 RMS= 0.64696E-02 Markov E=    -529.614869475383     t=        6.2
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     1
Qu        531 E=     -522.2051681288 steps=  282 RMS= 0.56432E-02                               t=        6.2
Qu        532 E=     -531.5955077238 steps=   23 RMS= 0.54068E-02                               t=        6.2
Qu        533 E=     -530.0832229523 steps=   23 RMS= 0.60482E-02                               t=        6.2
symmetry> number of core atoms=       4 core symmetry T d  after      533 quenches
 Qu        534 E=    -532.470026706746     steps=  284 RMS= 0.59529E-02 Markov E=    -531.595507723755     t=        6.2
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu        535 E=     -530.1158000191 steps=  109 RMS= 0.69699E-02                               t=        6.2
Qu        536 E=     -529.2832994358 steps=  151 RMS= 0.55586E-02                               t=        6.2
Qu        537 E=     -524.9705768723 steps=  175 RMS= 0.59709E-02                               t=        6.2
symmetry> number of core atoms=       4 core symmetry T d  after      537 quenches
 Qu        538 E=    -531.563177056044     steps=  121 RMS= 0.50257E-02 Markov E=    -532.470026706746     t=        6.2
 Qu        539 E=    -529.167916424075     steps=  167 RMS= 0.45101E-02 Markov E=    -532.470026706746     t=        6.2
 Qu        540 E=    -518.128359940380     steps=  294 RMS= 0.54804E-02 Markov E=    -532.470026706746     t=        6.3
 Qu        541 E=    -515.530930660896     steps=  192 RMS= 0.69394E-02 Markov E=    -532.470026706746     t=        6.3
 Qu        542 E=    -528.562201543759     steps=  166 RMS= 0.55494E-02 Markov E=    -532.470026706746     t=        6.3
 Qu        543 E=    -521.494476845880     steps=  292 RMS= 0.60669E-02 Markov E=    -532.470026706746     t=        6.3
 Qu        544 E=    -530.670512478793     steps=  252 RMS= 0.57931E-02 Markov E=    -532.470026706746     t=        6.3
newres> Moving current best minimum to position     10 in the AVOID list E=    -532.4700267    
newres> Energy has not improved since step      333 - reseeding
newres> Parallel run      1 has the highest energy      -532.4700267067
newres> Full reseeding
 Qu        545 E=    -519.697634240041     steps=  235 RMS= 0.64091E-02 Markov E=    -510.843882170092     t=        6.4
 Qu        546 E=    -519.423917864115     steps=  212 RMS= 0.55418E-02 Markov E=    -519.697634240041     t=        6.4
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu        547 E=     -521.6321732861 steps=  147 RMS= 0.60981E-02                               t=        6.4
Qu        548 E=     -522.5669515045 steps=  127 RMS= 0.61151E-02                               t=        6.4
Qu        549 E=     -523.5145327688 steps=  226 RMS= 0.55586E-02                               t=        6.4
symmetry> number of core atoms=       8 core symmetry C s  after      549 quenches
 Qu        550 E=    -518.547299966894     steps=  186 RMS= 0.59205E-02 Markov E=    -523.514532768751     t=        6.4
 Qu        551 E=    -516.790232685613     steps=  367 RMS= 0.61001E-02 Markov E=    -523.514532768751     t=        6.4
 Qu        552 E=    -519.653741901338     steps=  364 RMS= 0.66678E-02 Markov E=    -523.514532768751     t=        6.4
 Qu        553 E=    -514.780705035586     steps=  312 RMS= 0.62510E-02 Markov E=    -523.514532768751     t=        6.5
 Qu        554 E=    -525.741292264530     steps=  263 RMS= 0.61666E-02 Markov E=    -523.514532768751     t=        6.5
symmetry> symmetry analysis for point group T number of generators=   2
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        555 E=     -527.7285017974 steps=  115 RMS= 0.48257E-02                               t=        6.5
Qu        556 E=     -529.0494471329 steps=  147 RMS= 0.52605E-02                               t=        6.5
Qu        557 E=     -529.3599109887 steps=  209 RMS= 0.68795E-02                               t=        6.5
symmetry> number of core atoms=       4 core symmetry T    after      557 quenches
 Qu        558 E=    -529.251559929541     steps=  175 RMS= 0.62334E-02 Markov E=    -529.359910988744     t=        6.5
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu        559 E=     -530.4115009876 steps=  111 RMS= 0.66712E-02                               t=        6.5
Qu        560 E=     -533.7493531451 steps=   66 RMS= 0.52871E-02                               t=        6.5
Qu        561 E=     -530.4804389374 steps=   33 RMS= 0.48766E-02                               t=        6.5
symmetry> number of core atoms=       4 core symmetry T d  after      561 quenches
 Qu        562 E=    -517.197479068850     steps=  174 RMS= 0.55611E-02 Markov E=    -533.749353145104     t=        6.5
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     4
Qu        563 E=     -532.6248004977 steps=   75 RMS= 0.66167E-02                               t=        6.6
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      88
symmetry> number of core atoms=       4 core symmetry T d  after      563 quenches
 Qu        564 E=    -533.007059303755     steps=  152 RMS= 0.66944E-02 Markov E=    -533.749353145104     t=        6.6
Acceptance ratio for previous     50 steps=  0.5455  FAC=  1.0500
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    13 was     4
Qu        565 E=     -534.0169359688 steps=  102 RMS= 0.55614E-02                               t=        6.6
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      88
symmetry> number of core atoms=       4 core symmetry T d  after      565 quenches
 Qu        566 E=    -520.901702195388     steps=  293 RMS= 0.58666E-02 Markov E=    -534.016935968762     t=        6.6
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    18 was     1
Qu        567 E=     -532.3928114665 steps=  133 RMS= 0.50777E-02                               t=        6.6
Qu        568 E=     -533.0071112051 steps=   26 RMS= 0.58197E-02                               t=        6.6
Qu        569 E=     -532.1864390143 steps=   30 RMS= 0.57127E-02                               t=        6.6
symmetry> number of core atoms=       4 core symmetry T d  after      569 quenches
 Qu        570 E=    -529.284882442083     steps=  166 RMS= 0.69230E-02 Markov E=    -534.016935968762     t=        6.6
 Qu        571 E=    -533.729711620384     steps=  387 RMS= 0.57718E-02 Markov E=    -534.016935968762     t=        6.6
 Qu        572 E=    -519.415521508332     steps=  249 RMS= 0.47329E-02 Markov E=    -534.016935968762     t=        6.6
 Qu        573 E=    -526.739424893441     steps=  355 RMS= 0.56901E-02 Markov E=    -534.016935968762     t=        6.7
 Qu        574 E=    -532.354287579718     steps=  140 RMS= 0.43811E-02 Markov E=    -534.016935968762     t=        6.7
 Qu        575 E=    -535.619015838991     steps=  160 RMS= 0.64287E-02 Markov E=    -534.016935968762     t=        6.7
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     1
Qu        576 E=     -536.2080070417 steps=   27 RMS= 0.48107E-02                               t=        6.7
Qu        577 E=     -535.0529811499 steps=   28 RMS= 0.62883E-02                               t=        6.7
Qu        578 E=     -535.0869531112 steps=   23 RMS= 0.53213E-02                               t=        6.7
symmetry> number of core atoms=       4 core symmetry T d  after      578 quenches
 Qu        579 E=    -535.613053184059     steps=  143 RMS= 0.66492E-02 Markov E=    -536.208007041702     t=        6.7
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
Qu        580 E=     -533.5971268959 steps=   88 RMS= 0.68350E-02                               t=        6.7
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      88
symmetry> number of core atoms=       4 core symmetry T d  after      580 quenches
 Qu        581 E=    -534.740411255927     steps=   56 RMS= 0.46483E-02 Markov E=    -536.208007041702     t=        6.7
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     4
Qu        582 E=     -535.2805279331 steps=  115 RMS= 0.56732E-02                               t=        6.7
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      88
symmetry> number of core atoms=       4 core symmetry T d  after      582 quenches
 Qu        583 E=    -530.685270584558     steps=  334 RMS= 0.61356E-02 Markov E=    -535.280527933092     t=        6.7
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        584 E=     -532.9951280431 steps=  113 RMS= 0.60353E-02                               t=        6.7
Qu        585 E=     -529.6576204193 steps=   40 RMS= 0.64625E-02                               t=        6.7
Qu        586 E=     -532.5836833628 steps=   33 RMS= 0.65273E-02                               t=        6.7
symmetry> number of core atoms=       4 core symmetry T d  after      586 quenches
 Qu        587 E=    -515.020593285700     steps=  192 RMS= 0.64136E-02 Markov E=    -532.995128043095     t=        6.8
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    13 was     1
Qu        588 E=     -532.9586597831 steps=  108 RMS= 0.62607E-02                               t=        6.8
Qu        589 E=     -532.5320292885 steps=   34 RMS= 0.42975E-02                               t=        6.8
Qu        590 E=     -532.5837758499 steps=   41 RMS= 0.62882E-02                               t=        6.8
symmetry> number of core atoms=       4 core symmetry T d  after      590 quenches
 Qu        591 E=    -531.395450360689     steps=  195 RMS= 0.68333E-02 Markov E=    -532.995128043095     t=        6.8
 Qu        592 E=    -519.848529753880     steps=  344 RMS= 0.60643E-02 Markov E=    -532.995128043095     t=        6.8
 Qu        593 E=    -533.608382945021     steps=  122 RMS= 0.56673E-02 Markov E=    -532.995128043095     t=        6.8
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        594 E=     -532.9587187616 steps=  118 RMS= 0.68573E-02                               t=        6.8
Qu        595 E=     -531.9925566697 steps=   40 RMS= 0.55238E-02                               t=        6.8
Qu        596 E=     -532.0624069679 steps=   42 RMS= 0.60674E-02                               t=        6.8
symmetry> number of core atoms=       4 core symmetry T d  after      596 quenches
 Qu        597 E=    -524.188150962642     steps=  256 RMS= 0.65019E-02 Markov E=    -533.608382945021     t=        6.8
newres> Moving current best minimum to position      1 in the AVOID list E=    -536.2080070    
newres> Energy has not improved since step      358 - reseeding
newres> Parallel run      1 has the highest energy      -536.2080070417
newres> Full reseeding
 Qu        598 E=    -514.248117559818     steps=  208 RMS= 0.62740E-02 Markov E=    -512.235864738923     t=        6.9
 Qu        599 E=    -516.610724537233     steps=  403 RMS= 0.61391E-02 Markov E=    -514.248117559818     t=        6.9
 Qu        600 E=    -514.547027633188     steps=  282 RMS= 0.63799E-02 Markov E=    -516.610724537233     t=        6.9
 Qu        601 E=    -518.510087867862     steps=  282 RMS= 0.57018E-02 Markov E=    -514.547027633188     t=        6.9
 Qu        602 E=    -515.757376982084     steps=  307 RMS= 0.68417E-02 Markov E=    -518.510087867862     t=        6.9
 Qu        603 E=    -519.576078155845     steps=  388 RMS= 0.65814E-02 Markov E=    -518.510087867862     t=        7.0
 Qu        604 E=    -517.424635660468     steps=  319 RMS= 0.63407E-02 Markov E=    -519.576078155845     t=        7.0
 Qu        605 E=    -518.189193584214     steps=  206 RMS= 0.66111E-02 Markov E=    -519.576078155845     t=        7.0
 Qu        606 E=    -532.543246291151     steps=  155 RMS= 0.69199E-02 Markov E=    -519.576078155845     t=        7.0
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    13 was     1
Qu        607 E=     -531.6511500000 steps=   46 RMS= 0.60942E-02                               t=        7.0
Qu        608 E=     -531.9667409168 steps=   14 RMS= 0.33934E-02                               t=        7.0
Qu        609 E=     -533.7980670956 steps=   53 RMS= 0.55090E-02                               t=        7.0
symmetry> number of core atoms=      13 core symmetry O h  after      609 quenches
 Qu        610 E=    -534.474826016166     steps=  125 RMS= 0.60957E-02 Markov E=    -533.798067095572     t=        7.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    14 was     1
Qu        611 E=     -534.6957305338 steps=   48 RMS= 0.62338E-02                               t=        7.0
Qu        612 E=     -531.6064168437 steps=   22 RMS= 0.40343E-02                               t=        7.0
Qu        613 E=     -529.6508714371 steps=   23 RMS= 0.61781E-02                               t=        7.0
symmetry> number of core atoms=      13 core symmetry O h  after      613 quenches
 Qu        614 E=    -519.625200053531     steps=  277 RMS= 0.62666E-02 Markov E=    -534.695730533808     t=        7.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    14 was     1
Qu        615 E=     -533.4025881628 steps=   18 RMS= 0.68753E-02                               t=        7.1
Qu        616 E=     -533.8530641618 steps=   19 RMS= 0.59713E-02                               t=        7.1
Qu        617 E=     -531.2314439681 steps=   29 RMS= 0.43643E-02                               t=        7.1
symmetry> number of core atoms=      13 core symmetry O h  after      617 quenches
 Qu        618 E=    -533.346752012721     steps=  114 RMS= 0.52341E-02 Markov E=    -534.695730533808     t=        7.1
 Qu        619 E=    -528.708913402435     steps=  157 RMS= 0.60594E-02 Markov E=    -534.695730533808     t=        7.1
 Qu        620 E=    -522.616979184044     steps=  213 RMS= 0.55886E-02 Markov E=    -534.695730533808     t=        7.1
 Qu        621 E=    -528.533784406581     steps=  130 RMS= 0.66604E-02 Markov E=    -534.695730533808     t=        7.1
 Qu        622 E=    -521.177106737505     steps=  187 RMS= 0.65103E-02 Markov E=    -534.695730533808     t=        7.1
 Qu        623 E=    -530.044756435797     steps=  114 RMS= 0.58438E-02 Markov E=    -534.695730533808     t=        7.1
 Qu        624 E=    -533.400210579096     steps=  130 RMS= 0.53993E-02 Markov E=    -534.695730533808     t=        7.1
newres> Moving current best minimum to position      2 in the AVOID list E=    -534.6957305    
newres> Energy has not improved since step      376 - reseeding
newres> Parallel run      1 has the highest energy      -534.6957305338
newres> Full reseeding
 Qu        625 E=    -512.944038307853     steps=  238 RMS= 0.48759E-02 Markov E=    -512.683547031187     t=        7.2
 Qu        626 E=    -516.778791593404     steps=  429 RMS= 0.68232E-02 Markov E=    -512.944038307853     t=        7.2
 Qu        627 E=    -516.194311181722     steps=  368 RMS= 0.64664E-02 Markov E=    -516.778791593404     t=        7.2
 Qu        628 E=    -517.020568412016     steps=  318 RMS= 0.65592E-02 Markov E=    -516.778791593404     t=        7.2
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        629 E=     -518.9819783954 steps=  253 RMS= 0.61472E-02                               t=        7.2
Qu        630 E=     -518.6320814841 steps=  329 RMS= 0.60882E-02                               t=        7.3
Qu        631 E=     -522.0765369466 steps=  354 RMS= 0.61714E-02                               t=        7.3
symmetry> number of core atoms=       4 core symmetry C s  after      631 quenches
 Qu        632 E=    -523.252404580408     steps=  412 RMS= 0.60295E-02 Markov E=    -522.076536946557     t=        7.3
 Qu        633 E=    -521.867390683734     steps=  313 RMS= 0.58532E-02 Markov E=    -523.252404580408     t=        7.3
 Qu        634 E=    -524.631238978581     steps=  264 RMS= 0.69409E-02 Markov E=    -521.867390683734     t=        7.3
 Qu        635 E=    -521.396498930939     steps=  265 RMS= 0.65594E-02 Markov E=    -524.631238978581     t=        7.4
 Qu        636 E=    -515.438600105261     steps=  375 RMS= 0.57500E-02 Markov E=    -524.631238978581     t=        7.4
 Qu        637 E=    -519.529846399775     steps=  223 RMS= 0.64417E-02 Markov E=    -524.631238978581     t=        7.4
 Qu        638 E=    -518.818538808230     steps=  338 RMS= 0.69053E-02 Markov E=    -524.631238978581     t=        7.4
 Qu        639 E=    -518.188560738285     steps=  458 RMS= 0.64990E-02 Markov E=    -524.631238978581     t=        7.4
 Qu        640 E=    -517.999096350834     steps=  204 RMS= 0.63307E-02 Markov E=    -524.631238978581     t=        7.4
 Qu        641 E=    -515.074609797459     steps=  293 RMS= 0.68193E-02 Markov E=    -524.631238978581     t=        7.5
newres> Moving current best minimum to position      3 in the AVOID list E=    -524.6312390    
newres> Energy has not improved since step      390 - reseeding
newres> Parallel run      1 has the highest energy      -524.6312389786
newres> Full reseeding
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        642 E=     -531.0782640241 steps=  210 RMS= 0.66020E-02                               t=        7.5
Qu        643 E=     -532.6979866236 steps=  304 RMS= 0.44465E-02                               t=        7.5
Qu        644 E=     -528.6066134012 steps=  243 RMS= 0.60265E-02                               t=        7.5
symmetry> number of core atoms=       6 core symmetry C s  after      644 quenches
 Qu        645 E=    -530.630776078507     steps=  139 RMS= 0.62908E-02 Markov E=    -532.697986623643     t=        7.5
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu        646 E=     -531.3393584106 steps=   22 RMS= 0.46258E-02                               t=        7.5
Qu        647 E=     -533.2516911120 steps=   19 RMS= 0.64483E-02                               t=        7.5
Qu        648 E=     -533.3303496268 steps=   19 RMS= 0.60850E-02                               t=        7.5
symmetry> number of core atoms=      13 core symmetry O h  after      648 quenches
 Qu        649 E=    -530.920714980543     steps=  133 RMS= 0.69103E-02 Markov E=    -533.330349626790     t=        7.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      31
symmetry> number of core atoms=      13 core symmetry O h  after      649 quenches
 Qu        650 E=    -532.372201261977     steps=   61 RMS= 0.69971E-02 Markov E=    -533.330349626790     t=        7.6
Acceptance ratio for previous     50 steps=  0.2500  FAC=  1.0500
 Qu        651 E=    -533.845969564500     steps=   63 RMS= 0.60047E-02 Markov E=    -533.330349626790     t=        7.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     7
symmetry> no possibilities with complete orbits filled, number in core=      27
symmetry> number of core atoms=      13 core symmetry O h  after      651 quenches
 Qu        652 E=    -534.698918005132     steps=  107 RMS= 0.66919E-02 Markov E=    -533.845969564500     t=        7.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     7
Qu        653 E=     -515.4457448256 steps=  128 RMS= 0.51989E-02                               t=        7.6
Qu        654 E=     -510.9314578474 steps=  255 RMS= 0.61825E-02                               t=        7.6
Qu        655 E=     -513.2048978367 steps=  225 RMS= 0.52431E-02                               t=        7.6
symmetry> number of core atoms=      13 core symmetry O h  after      655 quenches
 Qu        656 E=    -534.265450813129     steps=   93 RMS= 0.66432E-02 Markov E=    -534.698918005132     t=        7.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     7
Qu        657 E=     -508.6968092766 steps=  273 RMS= 0.68866E-02                               t=        7.6
Qu        658 E=     -518.7171312043 steps=  165 RMS= 0.58105E-02                               t=        7.6
Qu        659 E=     -516.7333262844 steps=  322 RMS= 0.67160E-02                               t=        7.6
symmetry> number of core atoms=      13 core symmetry O h  after      659 quenches
 Qu        660 E=    -527.399343150037     steps=  142 RMS= 0.65028E-02 Markov E=    -534.265450813129     t=        7.7
 Qu        661 E=    -522.705526899384     steps=  187 RMS= 0.47148E-02 Markov E=    -534.265450813129     t=        7.7
 Qu        662 E=    -528.493684615539     steps=  237 RMS= 0.67851E-02 Markov E=    -534.265450813129     t=        7.7
 Qu        663 E=    -524.672174322877     steps=  221 RMS= 0.58985E-02 Markov E=    -534.265450813129     t=        7.7
 Qu        664 E=    -531.156564953774     steps=  200 RMS= 0.58655E-02 Markov E=    -534.265450813129     t=        7.7
 Qu        665 E=    -523.346619479733     steps=  183 RMS= 0.63409E-02 Markov E=    -534.265450813129     t=        7.7
newres> Moving current best minimum to position      4 in the AVOID list E=    -534.6989180    
newres> Energy has not improved since step      402 - reseeding
newres> Parallel run      1 has the highest energy      -534.6989180051
newres> Full reseeding
 Qu        666 E=    -516.233286930874     steps=  277 RMS= 0.60015E-02 Markov E=    -509.132076274573     t=        7.8
 Qu        667 E=    -509.936909212355     steps=  169 RMS= 0.57259E-02 Markov E=    -516.233286930874     t=        7.8
 Qu        668 E=    -507.683209743856     steps=  201 RMS= 0.67055E-02 Markov E=    -516.233286930874     t=        7.8
 Qu        669 E=    -519.564191321998     steps=  375 RMS= 0.69942E-02 Markov E=    -516.233286930874     t=        7.8
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        670 E=     -511.3524407393 steps=  186 RMS= 0.59323E-02                               t=        7.8
Qu        671 E=     -515.8198615698 steps=  251 RMS= 0.64967E-02                               t=        7.8
Qu        672 E=     -508.3699920700 steps=  184 RMS= 0.65447E-02                               t=        7.8
symmetry> number of core atoms=       5 core symmetry C2   after      672 quenches
 Qu        673 E=    -520.680281853460     steps=  250 RMS= 0.59513E-02 Markov E=    -519.564191321998     t=        7.9
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        674 E=     -519.0112969734 steps=  155 RMS= 0.67348E-02                               t=        7.9
Qu        675 E=     -517.8853278267 steps=  161 RMS= 0.69727E-02                               t=        7.9
Qu        676 E=     -520.1958724624 steps=  161 RMS= 0.57685E-02                               t=        7.9
symmetry> number of core atoms=       4 core symmetry C2v  after      676 quenches
 Qu        677 E=    -523.986710696918     steps=  441 RMS= 0.44459E-02 Markov E=    -520.680281853460     t=        7.9
 Qu        678 E=    -514.656054490026     steps=  219 RMS= 0.69733E-02 Markov E=    -523.986710696918     t=        7.9
 Qu        679 E=    -518.588383011147     steps=  292 RMS= 0.63750E-02 Markov E=    -523.986710696918     t=        7.9
 Qu        680 E=    -526.402557862254     steps=  405 RMS= 0.57702E-02 Markov E=    -523.986710696918     t=        8.0
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      13 core symmetry I    after      680 quenches
 Qu        681 E=    -514.726903265608     steps=  282 RMS= 0.65691E-02 Markov E=    -526.402557862254     t=        8.0
 Qu        682 E=    -528.541886379939     steps=  295 RMS= 0.69739E-02 Markov E=    -526.402557862254     t=        8.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     9
symmetry> no possibilities with complete orbits filled, number in core=      35
symmetry> number of core atoms=      18 core symmetry I    after      682 quenches
 Qu        683 E=    -521.010724292243     steps=  198 RMS= 0.66031E-02 Markov E=    -528.541886379939     t=        8.0
 Qu        684 E=    -521.318427441636     steps=  168 RMS= 0.61159E-02 Markov E=    -528.541886379939     t=        8.0
 Qu        685 E=    -518.612177110954     steps=  496 RMS= 0.50461E-02 Markov E=    -528.541886379939     t=        8.1
 Qu        686 E=    -525.284151846271     steps=  242 RMS= 0.69625E-02 Markov E=    -528.541886379939     t=        8.1
 Qu        687 E=    -525.546599225711     steps=  181 RMS= 0.43747E-02 Markov E=    -528.541886379939     t=        8.1
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      13 core symmetry I    after      687 quenches
 Qu        688 E=    -526.903556204491     steps=  202 RMS= 0.58479E-02 Markov E=    -525.546599225711     t=        8.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      13 core symmetry I    after      688 quenches
 Qu        689 E=    -520.287082040823     steps=  173 RMS= 0.45738E-02 Markov E=    -526.903556204491     t=        8.1
newres> Moving current best minimum to position      5 in the AVOID list E=    -528.5418864    
newres> Energy has not improved since step      420 - reseeding
newres> Parallel run      1 has the highest energy      -528.5418863799
newres> Full reseeding
 Qu        690 E=    -517.762317108685     steps=  298 RMS= 0.57058E-02 Markov E=    -516.871097264596     t=        8.2
 Qu        691 E=    -516.033408223265     steps=  181 RMS= 0.65099E-02 Markov E=    -517.762317108685     t=        8.2
 Qu        692 E=    -520.675964044087     steps=  317 RMS= 0.66735E-02 Markov E=    -517.762317108685     t=        8.2
 Qu        693 E=    -521.899706566752     steps=  347 RMS= 0.50197E-02 Markov E=    -520.675964044087     t=        8.2
 Qu        694 E=    -517.692563872445     steps=  180 RMS= 0.53222E-02 Markov E=    -521.899706566752     t=        8.2
 Qu        695 E=    -518.838191555382     steps=  149 RMS= 0.69009E-02 Markov E=    -521.899706566752     t=        8.2
 Qu        696 E=    -517.835145004326     steps=  295 RMS= 0.68804E-02 Markov E=    -521.899706566752     t=        8.2
 Qu        697 E=    -518.520234054913     steps=  236 RMS= 0.56036E-02 Markov E=    -521.899706566752     t=        8.3
 Qu        698 E=    -520.205124520075     steps=  259 RMS= 0.50067E-02 Markov E=    -521.899706566752     t=        8.3
 Qu        699 E=    -522.951499618466     steps=  169 RMS= 0.64706E-02 Markov E=    -521.899706566752     t=        8.3
 Qu        700 E=    -518.669003748925     steps=  166 RMS= 0.60028E-02 Markov E=    -522.951499618466     t=        8.3
 Qu        701 E=    -520.647640935639     steps=  201 RMS= 0.53480E-02 Markov E=    -522.951499618466     t=        8.3
 Qu        702 E=    -520.674814965426     steps=  337 RMS= 0.43074E-02 Markov E=    -522.951499618466     t=        8.3
 Qu        703 E=    -522.949580935811     steps=  315 RMS= 0.63683E-02 Markov E=    -522.951499618466     t=        8.3
 Qu        704 E=    -520.247915834270     steps=  235 RMS= 0.69298E-02 Markov E=    -522.949580935811     t=        8.4
 Qu        705 E=    -522.908232547074     steps=  337 RMS= 0.69040E-02 Markov E=    -520.247915834270     t=        8.4
 Qu        706 E=    -527.316286118271     steps=  211 RMS= 0.54734E-02 Markov E=    -522.908232547074     t=        8.4
 Qu        707 E=    -521.782938539908     steps=  299 RMS= 0.55486E-02 Markov E=    -527.316286118271     t=        8.4
 Qu        708 E=    -521.077124642352     steps=  321 RMS= 0.68929E-02 Markov E=    -527.316286118271     t=        8.4
 Qu        709 E=    -521.783118501615     steps=  334 RMS= 0.62739E-02 Markov E=    -527.316286118271     t=        8.5
 Qu        710 E=    -523.679117557893     steps=  314 RMS= 0.68351E-02 Markov E=    -527.316286118271     t=        8.5
 Qu        711 E=    -522.370358927352     steps=  343 RMS= 0.61749E-02 Markov E=    -527.316286118271     t=        8.5
 Qu        712 E=    -520.117169628983     steps=  455 RMS= 0.67213E-02 Markov E=    -527.316286118271     t=        8.5
Acceptance ratio for previous     50 steps=  0.3750  FAC=  1.0500
 Qu        713 E=    -523.317605050577     steps=  205 RMS= 0.60922E-02 Markov E=    -527.316286118271     t=        8.5
newres> Moving current best minimum to position      6 in the AVOID list E=    -527.3162861    
newres> Energy has not improved since step      444 - reseeding
newres> Parallel run      1 has the highest energy      -527.3162861183
newres> Full reseeding
 Qu        714 E=    -516.292078151219     steps=  425 RMS= 0.63106E-02 Markov E=    -507.605743836993     t=        8.6
symmetry> symmetry analysis for point group D3h number of generators=   4
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    11
Qu        715 E=     -524.2777342788 steps=  210 RMS= 0.63722E-02                               t=        8.6
Qu        716 E=     -519.2266629278 steps=  245 RMS= 0.63508E-02                               t=        8.6
Qu        717 E=     -520.3527448255 steps=  232 RMS= 0.60991E-02                               t=        8.6
symmetry> number of core atoms=       5 core symmetry D3h  after      717 quenches
 Qu        718 E=    -516.745590511347     steps=  220 RMS= 0.69311E-02 Markov E=    -524.277734278846     t=        8.6
 Qu        719 E=    -531.360114930759     steps=  244 RMS= 0.58848E-02 Markov E=    -524.277734278846     t=        8.6
symmetry> symmetry analysis for point group C i number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu        720 E=     -533.4704130500 steps=  102 RMS= 0.66871E-02                               t=        8.7
Qu        721 E=     -523.1230852069 steps=  240 RMS= 0.69231E-02                               t=        8.7
Qu        722 E=     -531.1567348043 steps=  362 RMS= 0.66349E-02                               t=        8.7
symmetry> number of core atoms=       6 core symmetry C i  after      722 quenches
 Qu        723 E=    -528.178100895634     steps=  362 RMS= 0.68073E-02 Markov E=    -533.470413050013     t=        8.7
symmetry> symmetry analysis for point group C i number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu        724 E=     -533.4705271367 steps=   85 RMS= 0.36119E-02                               t=        8.7
Qu        725 E=     -531.4313582317 steps=  186 RMS= 0.50632E-02                               t=        8.7
Qu        726 E=     -528.2544748718 steps=  154 RMS= 0.61131E-02                               t=        8.7
symmetry> number of core atoms=       6 core symmetry C i  after      726 quenches
 Qu        727 E=    -515.744750783017     steps=  191 RMS= 0.69144E-02 Markov E=    -533.470413050013     t=        8.8
 Qu        728 E=    -527.392242175310     steps=  409 RMS= 0.65911E-02 Markov E=    -533.470413050013     t=        8.8
symmetry> symmetry analysis for point group C i number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu        729 E=     -528.2382501026 steps=  158 RMS= 0.60023E-02                               t=        8.8
Qu        730 E=     -529.6827125878 steps=  109 RMS= 0.57022E-02                               t=        8.8
Qu        731 E=     -531.6164777612 steps=  117 RMS= 0.58809E-02                               t=        8.8
symmetry> number of core atoms=       6 core symmetry C i  after      731 quenches
 Qu        732 E=    -527.702744301823     steps=  191 RMS= 0.67553E-02 Markov E=    -531.616477761241     t=        8.8
symmetry> symmetry analysis for point group T h number of generators=  15
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     1
Qu        733 E=     -533.7611246473 steps=   14 RMS= 0.65445E-02                               t=        8.8
Qu        734 E=     -534.8227539560 steps=   21 RMS= 0.67589E-02                               t=        8.8
Qu        735 E=     -534.0319856943 steps=   24 RMS= 0.61274E-02                               t=        8.8
symmetry> number of core atoms=       6 core symmetry T h  after      735 quenches
 Qu        736 E=    -535.119141599895     steps=  537 RMS= 0.45076E-02 Markov E=    -534.822753955988     t=        8.8
symmetry> symmetry analysis for point group I h number of generators=   5
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
Qu        737 E=     -531.6765320657 steps=   33 RMS= 0.54238E-02                               t=        8.9
Qu        738 E=     -532.5988920757 steps=   34 RMS= 0.54677E-02                               t=        8.9
Qu        739 E=     -531.6544738421 steps=   32 RMS= 0.68562E-02                               t=        8.9
symmetry> number of core atoms=      13 core symmetry I h  after      739 quenches
 Qu        740 E=    -530.124028391852     steps=  302 RMS= 0.62489E-02 Markov E=    -535.119141599895     t=        8.9
 Qu        741 E=    -532.729983979756     steps=  127 RMS= 0.59475E-02 Markov E=    -535.119141599895     t=        8.9
 Qu        742 E=    -535.110468679581     steps=  135 RMS= 0.55418E-02 Markov E=    -535.119141599895     t=        8.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=   5
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu        743 E=     -533.5975628435 steps=   35 RMS= 0.56811E-02                               t=        8.9
Qu        744 E=     -532.1918623325 steps=   32 RMS= 0.62356E-02                               t=        8.9
Qu        745 E=     -528.6287780224 steps=   38 RMS= 0.32003E-02                               t=        8.9
symmetry> number of core atoms=      13 core symmetry I h  after      745 quenches
 Qu        746 E=    -534.586282525204     steps=  121 RMS= 0.64333E-02 Markov E=    -535.110468679581     t=        8.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        747 E=     -532.5935257943 steps=   90 RMS= 0.63693E-02                               t=        8.9
Qu        748 E=     -532.9176701285 steps=   89 RMS= 0.68881E-02                               t=        8.9
Qu        749 E=     -537.2106185813 steps=  105 RMS= 0.58321E-02                               t=        8.9
symmetry> number of core atoms=      43 core symmetry I h  after      749 quenches
 Qu        750 E=    -537.121800925107     steps=   99 RMS= 0.66620E-02 Markov E=    -537.210618581302     t=        8.9
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  12
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        751 E=     -533.6940374698 steps=   32 RMS= 0.67143E-02                               t=        9.0
Qu        752 E=     -530.3137894059 steps=   32 RMS= 0.57894E-02                               t=        9.0
Qu        753 E=     -531.4614398736 steps=   34 RMS= 0.50269E-02                               t=        9.0
symmetry> number of core atoms=      13 core symmetry I h  after      753 quenches
 Qu        754 E=    -536.976167129551     steps=   92 RMS= 0.67317E-02 Markov E=    -537.210618581302     t=        9.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  19
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      55 core symmetry I h  after      754 quenches
 Qu        755 E=    -536.693859897647     steps=   90 RMS= 0.57961E-02 Markov E=    -536.976167129551     t=        9.0
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  19
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was   119
symmetry> using subgroup of order     5 constructed from lost operation
symmetry> no possibilities with complete orbits filled, number in core=      80
symmetry> number of core atoms=      55 core symmetry I h  after      755 quenches
 Qu        756 E=    -534.584010297883     steps=   91 RMS= 0.57315E-02 Markov E=    -536.693859897647     t=        9.0
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  16
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was     5
Qu        757 E=     -520.1748799939 steps=   35 RMS= 0.69775E-02                               t=        9.0
Qu        758 E=     -525.7779424065 steps=   31 RMS= 0.68732E-02                               t=        9.0
Qu        759 E=     -519.2199204836 steps=   38 RMS= 0.56250E-02                               t=        9.0
symmetry> number of core atoms=      43 core symmetry I h  after      759 quenches
 Qu        760 E=    -535.326302950396     steps=  102 RMS= 0.69880E-02 Markov E=    -534.584010297883     t=        9.0
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=   6
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
symmetry> no possibilities with complete orbits filled, number in core=      77
symmetry> number of core atoms=      43 core symmetry I h  after      760 quenches
 Qu        761 E=    -534.697507353088     steps=   84 RMS= 0.35792E-02 Markov E=    -535.326302950396     t=        9.0
 Qu        762 E=    -533.307008069468     steps=   94 RMS= 0.69039E-02 Markov E=    -535.326302950396     t=        9.0
 Qu        763 E=    -535.000621885540     steps=   90 RMS= 0.41505E-02 Markov E=    -535.326302950396     t=        9.1
newres> Moving current best minimum to position      7 in the AVOID list E=    -537.2106186    
newres> Energy has not improved since step      464 - reseeding
newres> Parallel run      1 has the highest energy      -537.2106185813
newres> Full reseeding
 Qu        764 E=    -512.727762573069     steps=  282 RMS= 0.66455E-02 Markov E=    -508.801567377044     t=        9.1
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        765 E=    -518.338877502720     steps=  258 RMS= 0.50363E-02 Markov E=    -512.727762573069     t=        9.1
 Qu        766 E=    -514.247800645088     steps=  317 RMS= 0.65367E-02 Markov E=    -518.338877502720     t=        9.1
 Qu        767 E=    -511.692787424721     steps=  198 RMS= 0.65915E-02 Markov E=    -518.338877502720     t=        9.1
 Qu        768 E=    -523.002549943268     steps=  366 RMS= 0.68597E-02 Markov E=    -518.338877502720     t=        9.2
 Qu        769 E=    -516.801929299776     steps=  264 RMS= 0.68004E-02 Markov E=    -523.002549943268     t=        9.2
 Qu        770 E=    -516.118153674294     steps=  232 RMS= 0.68133E-02 Markov E=    -523.002549943268     t=        9.2
 Qu        771 E=    -516.420409460454     steps=  222 RMS= 0.55419E-02 Markov E=    -523.002549943268     t=        9.2
 Qu        772 E=    -523.048477212529     steps=  664 RMS= 0.65542E-02 Markov E=    -523.002549943268     t=        9.2
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        773 E=     -520.0660447273 steps=  143 RMS= 0.67357E-02                               t=        9.3
Qu        774 E=     -518.1863692983 steps=  107 RMS= 0.65676E-02                               t=        9.3
Qu        775 E=     -524.3627056343 steps=  173 RMS= 0.66400E-02                               t=        9.3
symmetry> number of core atoms=      13 core symmetry I    after      775 quenches
 Qu        776 E=    -526.836427306366     steps=  113 RMS= 0.59717E-02 Markov E=    -524.362705634332     t=        9.3
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        777 E=     -526.0805672735 steps=   25 RMS= 0.69900E-02                               t=        9.3
Qu        778 E=     -522.6504790606 steps=   26 RMS= 0.57745E-02                               t=        9.3
Qu        779 E=     -522.8016600341 steps=   23 RMS= 0.58544E-02                               t=        9.3
symmetry> number of core atoms=      13 core symmetry I    after      779 quenches
 Qu        780 E=    -524.843738975271     steps=  309 RMS= 0.49147E-02 Markov E=    -526.836427306366     t=        9.3
 Qu        781 E=    -529.057200033853     steps=  130 RMS= 0.52030E-02 Markov E=    -526.836427306366     t=        9.3
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      75
symmetry> number of core atoms=      18 core symmetry I    after      781 quenches
 Qu        782 E=    -531.072957583916     steps=  241 RMS= 0.57998E-02 Markov E=    -529.057200033853     t=        9.3
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=      83
symmetry> number of core atoms=      18 core symmetry I    after      782 quenches
 Qu        783 E=    -527.692854929971     steps=  104 RMS= 0.38019E-02 Markov E=    -531.072957583916     t=        9.3
 Qu        784 E=    -527.974000549882     steps=  186 RMS= 0.53884E-02 Markov E=    -531.072957583916     t=        9.3
 Qu        785 E=    -525.363401227669     steps=  133 RMS= 0.68029E-02 Markov E=    -531.072957583916     t=        9.3
 Qu        786 E=    -532.962708472591     steps=  113 RMS= 0.61000E-02 Markov E=    -531.072957583916     t=        9.4
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      75
symmetry> number of core atoms=      18 core symmetry I    after      786 quenches
 Qu        787 E=    -522.859435980363     steps=  218 RMS= 0.59082E-02 Markov E=    -532.962708472591     t=        9.4
 Qu        788 E=    -529.001492111010     steps=  353 RMS= 0.49173E-02 Markov E=    -532.962708472591     t=        9.4
 Qu        789 E=    -528.169210292024     steps=  165 RMS= 0.50211E-02 Markov E=    -532.962708472591     t=        9.4
 Qu        790 E=    -531.405928688589     steps=  165 RMS= 0.69258E-02 Markov E=    -532.962708472591     t=        9.4
 Qu        791 E=    -531.397694007848     steps=  115 RMS= 0.68987E-02 Markov E=    -532.962708472591     t=        9.4
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      75
symmetry> number of core atoms=      18 core symmetry I    after      791 quenches
 Qu        792 E=    -526.591341754486     steps=  225 RMS= 0.47392E-02 Markov E=    -531.397694007848     t=        9.4
 Qu        793 E=    -520.695516027170     steps=  198 RMS= 0.54678E-02 Markov E=    -531.397694007848     t=        9.4
newres> Moving current best minimum to position      8 in the AVOID list E=    -532.9627085    
newres> Energy has not improved since step      488 - reseeding
newres> Parallel run      1 has the highest energy      -532.9627084726
newres> Full reseeding
 Qu        794 E=    -521.497349075592     steps=  323 RMS= 0.63925E-02 Markov E=    -517.024739391752     t=        9.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     1
Qu        795 E=     -535.0159810629 steps=  289 RMS= 0.66348E-02                               t=        9.5
Qu        796 E=     -526.9829607014 steps=  264 RMS= 0.65842E-02                               t=        9.5
Qu        797 E=     -531.9921538430 steps=  433 RMS= 0.62200E-02                               t=        9.6
symmetry> number of core atoms=      18 core symmetry C s  after      797 quenches
 Qu        798 E=    -535.995459686196     steps=  103 RMS= 0.67896E-02 Markov E=    -535.015981062900     t=        9.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   3
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      65
symmetry> number of core atoms=      13 core symmetry I    after      798 quenches
 Qu        799 E=    -534.343419921175     steps=  177 RMS= 0.67308E-02 Markov E=    -535.995459686196     t=        9.6
 Qu        800 E=    -529.593047954789     steps=  140 RMS= 0.66783E-02 Markov E=    -535.995459686196     t=        9.6
 Qu        801 E=    -531.362948220906     steps=  200 RMS= 0.59073E-02 Markov E=    -535.995459686196     t=        9.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
 Qu        802 E=    -531.650050026734     steps=  121 RMS= 0.61225E-02 Markov E=    -535.995459686196     t=        9.6
 Qu        803 E=    -536.124433473414     steps=  115 RMS= 0.69435E-02 Markov E=    -535.995459686196     t=        9.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     9
symmetry> no possibilities with complete orbits filled, number in core=      65
symmetry> number of core atoms=      28 core symmetry I    after      803 quenches
 Qu        804 E=    -536.443180489010     steps=  161 RMS= 0.68969E-02 Markov E=    -536.124433473414     t=        9.6
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C5v number of generators=   2
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu        805 E=     -536.2835698074 steps=   27 RMS= 0.62355E-02                               t=        9.6
Qu        806 E=     -534.2427007595 steps=   33 RMS= 0.69486E-02                               t=        9.6
Qu        807 E=     -532.2267689424 steps=   31 RMS= 0.68727E-02                               t=        9.6
symmetry> number of core atoms=      28 core symmetry C5v  after      807 quenches
 Qu        808 E=    -535.172439660815     steps=  203 RMS= 0.62513E-02 Markov E=    -536.443180489010     t=        9.6
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu        809 E=     -533.9277823968 steps=   28 RMS= 0.55331E-02                               t=        9.6
Qu        810 E=     -536.2774486858 steps=   26 RMS= 0.57039E-02                               t=        9.6
Qu        811 E=     -531.9478157236 steps=   35 RMS= 0.69066E-02                               t=        9.6
symmetry> number of core atoms=      28 core symmetry C s  after      811 quenches
 Qu        812 E=    -531.127298004220     steps=  156 RMS= 0.69331E-02 Markov E=    -536.277448685790     t=        9.6
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        813 E=    -538.650641727221     steps=   56 RMS= 0.61306E-02 Markov E=    -536.277448685790     t=        9.6
symmetry> symmetry analysis for point group I h number of generators=   4
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu        814 E=     -524.8605366747 steps=   30 RMS= 0.65848E-02                               t=        9.7
Qu        815 E=     -524.8605346639 steps=   30 RMS= 0.65780E-02                               t=        9.7
Qu        816 E=     -522.7621651686 steps=   35 RMS= 0.66054E-02                               t=        9.7
symmetry> number of core atoms=      43 core symmetry I h  after      816 quenches
 Qu        817 E=    -538.650703391400     steps=   53 RMS= 0.48016E-02 Markov E=    -538.650641727221     t=        9.7
 Qu        818 E=    -537.035974022670     steps=   67 RMS= 0.69271E-02 Markov E=    -538.650703391400     t=        9.7
 Qu        819 E=    -536.975044943515     steps=   68 RMS= 0.52482E-02 Markov E=    -538.650703391400     t=        9.7
 Qu        820 E=    -538.032410382801     steps=  189 RMS= 0.52794E-02 Markov E=    -538.650703391400     t=        9.7
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  17
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu        821 E=     -537.6907998168 steps=   31 RMS= 0.53641E-02                               t=        9.7
Qu        822 E=     -537.7712316184 steps=   29 RMS= 0.59351E-02                               t=        9.7
Qu        823 E=     -537.7713345755 steps=   31 RMS= 0.34719E-02                               t=        9.7
symmetry> number of core atoms=      13 core symmetry I h  after      823 quenches
 Qu        824 E=    -526.804714306179     steps=  181 RMS= 0.55319E-02 Markov E=    -538.032410382801     t=        9.7
 Qu        825 E=    -536.973314030905     steps=   98 RMS= 0.48030E-02 Markov E=    -538.032410382801     t=        9.7
 Qu        826 E=    -534.370259319332     steps=  184 RMS= 0.67060E-02 Markov E=    -538.032410382801     t=        9.7
newres> Moving current best minimum to position      9 in the AVOID list E=    -538.6507034    
newres> Energy has not improved since step      506 - reseeding
newres> Parallel run      1 has the highest energy      -538.6507033914
newres> Full reseeding
 Qu        827 E=    -517.838115988803     steps=  568 RMS= 0.62764E-02 Markov E=    -503.327698903736     t=        9.8
 Qu        828 E=    -519.060263874424     steps=  204 RMS= 0.66398E-02 Markov E=    -517.838115988803     t=        9.8
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
Qu        829 E=     -520.7438732579 steps=  247 RMS= 0.64784E-02                               t=        9.8
Qu        830 E=     -517.1180459587 steps=  231 RMS= 0.59154E-02                               t=        9.8
Qu        831 E=     -520.6065690814 steps=  241 RMS= 0.64149E-02                               t=        9.8
symmetry> number of core atoms=       5 core symmetry C2v  after      831 quenches
 Qu        832 E=    -518.202483908047     steps=  179 RMS= 0.62045E-02 Markov E=    -520.743873257940     t=        9.8
 Qu        833 E=    -518.475167743290     steps=  222 RMS= 0.69296E-02 Markov E=    -520.743873257940     t=        9.9
 Qu        834 E=    -519.301815658040     steps=  404 RMS= 0.64328E-02 Markov E=    -520.743873257940     t=        9.9
 Qu        835 E=    -519.273069368560     steps=  201 RMS= 0.67437E-02 Markov E=    -520.743873257940     t=        9.9
 Qu        836 E=    -520.839076066553     steps=  356 RMS= 0.67353E-02 Markov E=    -520.743873257940     t=        9.9
 Qu        837 E=    -517.761093406019     steps=  288 RMS= 0.51401E-02 Markov E=    -520.839076066553     t=        9.9
 Qu        838 E=    -517.161541074870     steps=  226 RMS= 0.59360E-02 Markov E=    -520.839076066553     t=        9.9
 Qu        839 E=    -519.706901189622     steps=  295 RMS= 0.62316E-02 Markov E=    -520.839076066553     t=       10.0
 Qu        840 E=    -517.076888288438     steps=  239 RMS= 0.58647E-02 Markov E=    -519.706901189622     t=       10.0
 Qu        841 E=    -521.114224407194     steps=  326 RMS= 0.55907E-02 Markov E=    -519.706901189622     t=       10.0
 Qu        842 E=    -515.387180655097     steps=  250 RMS= 0.56769E-02 Markov E=    -521.114224407194     t=       10.0
 Qu        843 E=    -527.456403469045     steps=  291 RMS= 0.69879E-02 Markov E=    -521.114224407194     t=       10.0
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu        844 E=     -533.0180725451 steps=   39 RMS= 0.48069E-02                               t=       10.0
Qu        845 E=     -532.1795128475 steps=   35 RMS= 0.59229E-02                               t=       10.0
Qu        846 E=     -532.9660118279 steps=   37 RMS= 0.69082E-02                               t=       10.0
symmetry> number of core atoms=      16 core symmetry C2   after      846 quenches
 Qu        847 E=    -524.198754615026     steps=  224 RMS= 0.69109E-02 Markov E=    -533.018072545099     t=       10.1
symmetry> initialising origin for     16 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        848 E=    -532.227058367471     steps=  109 RMS= 0.67201E-02 Markov E=    -533.018072545099     t=       10.1
 Qu        849 E=    -530.150437950748     steps=   62 RMS= 0.54517E-02 Markov E=    -533.018072545099     t=       10.1
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        850 E=    -533.177540675173     steps=   50 RMS= 0.68602E-02 Markov E=    -530.150437950748     t=       10.1
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        851 E=    -530.686300480747     steps=   88 RMS= 0.58263E-02 Markov E=    -533.177540675173     t=       10.1
 Qu        852 E=    -533.398545076001     steps=   72 RMS= 0.49675E-02 Markov E=    -533.177540675173     t=       10.1
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        853 E=    -533.353753703591     steps=   65 RMS= 0.64282E-02 Markov E=    -533.398545076001     t=       10.1
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        854 E=    -531.565909396684     steps=   57 RMS= 0.67129E-02 Markov E=    -533.353753703591     t=       10.1
 Qu        855 E=    -533.023032510348     steps=   67 RMS= 0.54682E-02 Markov E=    -533.353753703591     t=       10.1
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        856 E=    -532.614591799155     steps=   59 RMS= 0.60625E-02 Markov E=    -533.023032510348     t=       10.1
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        857 E=    -531.898747051198     steps=  113 RMS= 0.62889E-02 Markov E=    -532.614591799155     t=       10.1
 Qu        858 E=    -531.079243401118     steps=   55 RMS= 0.56007E-02 Markov E=    -532.614591799155     t=       10.1
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        859 E=    -532.072013322004     steps=   67 RMS= 0.62596E-02 Markov E=    -531.079243401118     t=       10.1
newres> Moving current best minimum to position     10 in the AVOID list E=    -533.3985451    
newres> Energy has not improved since step      533 - reseeding
newres> Parallel run      1 has the highest energy      -533.3985450760
newres> Full reseeding
 Qu        860 E=    -518.623653130633     steps=  288 RMS= 0.68670E-02 Markov E=    -520.592115366219     t=       10.2
 Qu        861 E=    -518.834136954486     steps=  263 RMS= 0.68631E-02 Markov E=    -520.592115366219     t=       10.2
 Qu        862 E=    -516.404833759096     steps=  306 RMS= 0.54919E-02 Markov E=    -520.592115366219     t=       10.2
 Qu        863 E=    -518.192498455458     steps=  249 RMS= 0.54696E-02 Markov E=    -520.592115366219     t=       10.2
 Qu        864 E=    -516.968443747489     steps=  191 RMS= 0.52214E-02 Markov E=    -520.592115366219     t=       10.2
 Qu        865 E=    -521.577284348750     steps=  305 RMS= 0.57783E-02 Markov E=    -520.592115366219     t=       10.2
 Qu        866 E=    -516.256009970142     steps=  181 RMS= 0.67241E-02 Markov E=    -521.577284348750     t=       10.2
 Qu        867 E=    -517.506861088997     steps=  441 RMS= 0.52488E-02 Markov E=    -521.577284348750     t=       10.3
 Qu        868 E=    -526.575454578905     steps=  424 RMS= 0.59309E-02 Markov E=    -521.577284348750     t=       10.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu        869 E=     -526.9236580349 steps=   26 RMS= 0.54677E-02                               t=       10.3
Qu        870 E=     -526.7499548985 steps=   28 RMS= 0.29944E-02                               t=       10.3
Qu        871 E=     -527.7944997934 steps=   27 RMS= 0.60985E-02                               t=       10.3
symmetry> number of core atoms=      25 core symmetry C2   after      871 quenches
 Qu        872 E=    -523.261452690063     steps=  131 RMS= 0.58847E-02 Markov E=    -527.794499793422     t=       10.3
Acceptance ratio for previous     50 steps=  0.2727  FAC=  1.0500
symmetry> initialising origin for     25 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        873 E=    -529.248977098128     steps=   66 RMS= 0.66561E-02 Markov E=    -527.794499793422     t=       10.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        874 E=    -529.200700098001     steps=   57 RMS= 0.45528E-02 Markov E=    -529.248977098128     t=       10.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        875 E=    -529.676839676523     steps=   57 RMS= 0.68148E-02 Markov E=    -529.200700098001     t=       10.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        876 E=    -525.610788810527     steps=   92 RMS= 0.66087E-02 Markov E=    -529.676839676523     t=       10.3
 Qu        877 E=    -529.249045379768     steps=   55 RMS= 0.64268E-02 Markov E=    -529.676839676523     t=       10.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        878 E=    -526.534368538076     steps=   48 RMS= 0.69115E-02 Markov E=    -529.249045379768     t=       10.3
 Qu        879 E=    -525.349301812257     steps=   63 RMS= 0.64540E-02 Markov E=    -529.249045379768     t=       10.3
 Qu        880 E=    -527.451528396567     steps=   59 RMS= 0.55695E-02 Markov E=    -529.249045379768     t=       10.3
 Qu        881 E=    -529.200717844457     steps=   63 RMS= 0.47251E-02 Markov E=    -529.249045379768     t=       10.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        882 E=    -529.200106236283     steps=   72 RMS= 0.52441E-02 Markov E=    -529.200717844457     t=       10.3
newres> Moving current best minimum to position      1 in the AVOID list E=    -529.6768397    
newres> Energy has not improved since step      553 - reseeding
newres> Parallel run      1 has the highest energy      -529.6768396765
newres> Full reseeding
 Qu        883 E=    -509.343514070478     steps=  229 RMS= 0.69838E-02 Markov E=    -501.662681281319     t=       10.4
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        884 E=     -513.5318859527 steps=  257 RMS= 0.51666E-02                               t=       10.4
Qu        885 E=     -516.2187267186 steps=  205 RMS= 0.67786E-02                               t=       10.4
Qu        886 E=     -517.5608292609 steps=  294 RMS= 0.49925E-02                               t=       10.4
symmetry> number of core atoms=       6 core symmetry C s  after      886 quenches
 Qu        887 E=    -515.932791780789     steps=  158 RMS= 0.65469E-02 Markov E=    -517.560829260922     t=       10.4
 Qu        888 E=    -522.845862599804     steps=  281 RMS= 0.55221E-02 Markov E=    -517.560829260922     t=       10.4
 Qu        889 E=    -512.758283590844     steps=  194 RMS= 0.58654E-02 Markov E=    -522.845862599804     t=       10.5
 Qu        890 E=    -514.539732674958     steps=  186 RMS= 0.67167E-02 Markov E=    -522.845862599804     t=       10.5
 Qu        891 E=    -519.664635073691     steps=  384 RMS= 0.55215E-02 Markov E=    -522.845862599804     t=       10.5
 Qu        892 E=    -514.477588665502     steps=  222 RMS= 0.57890E-02 Markov E=    -522.845862599804     t=       10.5
 Qu        893 E=    -517.391826761761     steps=  240 RMS= 0.60826E-02 Markov E=    -522.845862599804     t=       10.5
 Qu        894 E=    -517.893559004983     steps=  393 RMS= 0.68084E-02 Markov E=    -522.845862599804     t=       10.5
 Qu        895 E=    -517.361711201901     steps=  287 RMS= 0.65261E-02 Markov E=    -522.845862599804     t=       10.6
newres> Moving current best minimum to position      2 in the AVOID list E=    -522.8458626    
newres> Energy has not improved since step      563 - reseeding
newres> Parallel run      1 has the highest energy      -522.8458625998
newres> Full reseeding
 Qu        896 E=    -511.630571532798     steps=  207 RMS= 0.65778E-02 Markov E=    -516.122374139845     t=       10.6
 Qu        897 E=    -511.498703675502     steps=  214 RMS= 0.63769E-02 Markov E=    -516.122374139845     t=       10.6
 Qu        898 E=    -515.594050168037     steps=  344 RMS= 0.65803E-02 Markov E=    -511.498703675502     t=       10.6
 Qu        899 E=    -518.859147245735     steps=  302 RMS= 0.55295E-02 Markov E=    -515.594050168037     t=       10.6
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        900 E=     -520.0543891799 steps=  165 RMS= 0.64878E-02                               t=       10.7
Qu        901 E=     -522.1624732175 steps=  142 RMS= 0.64738E-02                               t=       10.7
Qu        902 E=     -522.1627329004 steps=  143 RMS= 0.50174E-02                               t=       10.7
symmetry> number of core atoms=       5 core symmetry C s  after      902 quenches
 Qu        903 E=    -521.034532361751     steps=  356 RMS= 0.61504E-02 Markov E=    -522.162473217547     t=       10.7
 Qu        904 E=    -515.563734982673     steps=  341 RMS= 0.55329E-02 Markov E=    -521.034532361751     t=       10.7
 Qu        905 E=    -520.023939599998     steps=  197 RMS= 0.53344E-02 Markov E=    -521.034532361751     t=       10.7
 Qu        906 E=    -521.011607286059     steps=  564 RMS= 0.56896E-02 Markov E=    -520.023939599998     t=       10.8
 Qu        907 E=    -520.533899960775     steps=  281 RMS= 0.54958E-02 Markov E=    -521.011607286059     t=       10.8
 Qu        908 E=    -520.572910801091     steps=  390 RMS= 0.69724E-02 Markov E=    -520.533899960775     t=       10.8
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
Qu        909 E=     -517.6941297014 steps=  293 RMS= 0.64326E-02                               t=       10.8
Qu        910 E=     -517.1687480315 steps=  333 RMS= 0.61472E-02                               t=       10.8
Qu        911 E=     -516.7942958205 steps=  330 RMS= 0.59630E-02                               t=       10.9
symmetry> number of core atoms=       5 core symmetry C2v  after      911 quenches
 Qu        912 E=    -523.743511209920     steps=  420 RMS= 0.52571E-02 Markov E=    -520.572910801091     t=       10.9
 Qu        913 E=    -518.477476041006     steps=  321 RMS= 0.68807E-02 Markov E=    -523.743511209920     t=       10.9
 Qu        914 E=    -520.873652618881     steps=  226 RMS= 0.69061E-02 Markov E=    -523.743511209920     t=       10.9
 Qu        915 E=    -526.755518531550     steps=  185 RMS= 0.59770E-02 Markov E=    -523.743511209920     t=       10.9
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     3
Qu        916 E=     -530.6715215086 steps=  148 RMS= 0.65352E-02                               t=       10.9
Qu        917 E=     -529.9933675884 steps=  136 RMS= 0.63184E-02                               t=       10.9
Qu        918 E=     -533.6168859977 steps=  158 RMS= 0.61519E-02                               t=       11.0
symmetry> number of core atoms=       4 core symmetry C2v  after      918 quenches
 Qu        919 E=    -534.132351003524     steps=  134 RMS= 0.43262E-02 Markov E=    -533.616885997658     t=       11.0
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
Qu        920 E=     -532.1295182509 steps=  179 RMS= 0.68815E-02                               t=       11.0
Qu        921 E=     -527.3153693954 steps=  237 RMS= 0.63969E-02                               t=       11.0
Qu        922 E=     -516.5239821333 steps=  161 RMS= 0.68866E-02                               t=       11.0
symmetry> number of core atoms=       4 core symmetry C2v  after      922 quenches
 Qu        923 E=    -531.166109193940     steps=  353 RMS= 0.68056E-02 Markov E=    -534.132351003524     t=       11.0
 Qu        924 E=    -534.115507399495     steps=  234 RMS= 0.67336E-02 Markov E=    -534.132351003524     t=       11.0
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        925 E=     -527.7776304407 steps=   85 RMS= 0.65952E-02                               t=       11.1
Qu        926 E=     -528.5455017543 steps=  236 RMS= 0.69581E-02                               t=       11.1
Qu        927 E=     -530.9374630572 steps=  154 RMS= 0.55972E-02                               t=       11.1
symmetry> number of core atoms=       4 core symmetry C2v  after      927 quenches
 Qu        928 E=    -527.341233819768     steps=  256 RMS= 0.65325E-02 Markov E=    -534.115507399495     t=       11.1
 Qu        929 E=    -525.711969456350     steps=  183 RMS= 0.56482E-02 Markov E=    -534.115507399495     t=       11.1
 Qu        930 E=    -534.039324542598     steps=  130 RMS= 0.40622E-02 Markov E=    -534.115507399495     t=       11.1
symmetry> symmetry analysis for point group D2h number of generators=   7
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        931 E=     -532.5865470921 steps=   47 RMS= 0.56701E-02                               t=       11.1
Qu        932 E=     -505.5242927750 steps=  251 RMS= 0.59827E-02                               t=       11.1
Qu        933 E=     -509.7475991333 steps=  402 RMS= 0.62507E-02                               t=       11.2
symmetry> number of core atoms=       4 core symmetry D2h  after      933 quenches
 Qu        934 E=    -534.397339323482     steps=  221 RMS= 0.58248E-02 Markov E=    -534.039324542598     t=       11.2
symmetry> symmetry analysis for point group D2h number of generators=   7
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     3
Qu        935 E=     -534.1198353818 steps=  110 RMS= 0.64794E-02                               t=       11.2
quench> WARNING - Quench     936  did not converge
Qu        936 E=     -503.4762325701 steps= 1000 RMS= 0.41366                                   t=       11.3
quench> WARNING - Quench     937  did not converge
Qu        937 E=******************** steps= 1000 RMS= 0.12479E+30                               t=       11.5
symmetry> number of core atoms=       4 core symmetry D2h  after      937 quenches
 Qu        938 E=    -533.405441862363     steps=  105 RMS= 0.53985E-02 Markov E=    -534.397339323482     t=       11.5
 Qu        939 E=    -529.545598747736     steps=  165 RMS= 0.67786E-02 Markov E=    -534.397339323482     t=       11.5
 Qu        940 E=    -522.293697486489     steps=  218 RMS= 0.65282E-02 Markov E=    -534.397339323482     t=       11.5
 Qu        941 E=    -531.279704969097     steps=  177 RMS= 0.61169E-02 Markov E=    -534.397339323482     t=       11.5
 Qu        942 E=    -522.945818518293     steps=  374 RMS= 0.69076E-02 Markov E=    -534.397339323482     t=       11.5
 Qu        943 E=    -529.861963662327     steps=  138 RMS= 0.63160E-02 Markov E=    -534.397339323482     t=       11.5
 Qu        944 E=    -533.172761338130     steps=  131 RMS= 0.67134E-02 Markov E=    -534.397339323482     t=       11.5
newres> Moving current best minimum to position      3 in the AVOID list E=    -534.3973393    
newres> Energy has not improved since step      591 - reseeding
newres> Parallel run      1 has the highest energy      -534.3973393235
newres> Full reseeding
 Qu        945 E=    -511.680172809812     steps=  256 RMS= 0.66820E-02 Markov E=    -517.616987627143     t=       11.6
 Qu        946 E=    -515.196060549684     steps=  504 RMS= 0.67946E-02 Markov E=    -517.616987627143     t=       11.6
Acceptance ratio for previous     50 steps=  0.3333  FAC=  1.0500
 Qu        947 E=    -528.883036253960     steps=  376 RMS= 0.69014E-02 Markov E=    -517.616987627143     t=       11.6
 Qu        948 E=    -516.758425717301     steps=  319 RMS= 0.69112E-02 Markov E=    -528.883036253960     t=       11.6
 Qu        949 E=    -521.545923867554     steps=  291 RMS= 0.48441E-02 Markov E=    -528.883036253960     t=       11.7
 Qu        950 E=    -517.348894499757     steps=  353 RMS= 0.47094E-02 Markov E=    -528.883036253960     t=       11.7
 Qu        951 E=    -521.279934627549     steps=  306 RMS= 0.58682E-02 Markov E=    -528.883036253960     t=       11.7
 Qu        952 E=    -520.436222234942     steps=  523 RMS= 0.61260E-02 Markov E=    -528.883036253960     t=       11.7
 Qu        953 E=    -521.537780220252     steps=  283 RMS= 0.64821E-02 Markov E=    -528.883036253960     t=       11.7
 Qu        954 E=    -517.664795653467     steps=  261 RMS= 0.66802E-02 Markov E=    -528.883036253960     t=       11.8
newres> Moving current best minimum to position      4 in the AVOID list E=    -528.8830363    
newres> Energy has not improved since step      601 - reseeding
newres> Parallel run      1 has the highest energy      -528.8830362540
newres> Full reseeding
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        955 E=     -521.7286569713 steps=  168 RMS= 0.67569E-02                               t=       11.8
Qu        956 E=     -522.7378927547 steps=  227 RMS= 0.63394E-02                               t=       11.8
Qu        957 E=     -530.1808260154 steps=  211 RMS= 0.66517E-02                               t=       11.8
symmetry> number of core atoms=       4 core symmetry C2   after      957 quenches
 Qu        958 E=    -530.006262645447     steps=  501 RMS= 0.54587E-02 Markov E=    -530.180826015375     t=       11.9
symmetry> symmetry analysis for point group C5 number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     4
Qu        959 E=     -518.7219150122 steps=   36 RMS= 0.52520E-02                               t=       11.9
Qu        960 E=     -518.7219368945 steps=   37 RMS= 0.54849E-02                               t=       11.9
Qu        961 E=     -520.1584971917 steps=   34 RMS= 0.62384E-02                               t=       11.9
symmetry> number of core atoms=      18 core symmetry C5   after      961 quenches
 Qu        962 E=    -528.889320995049     steps=  186 RMS= 0.58150E-02 Markov E=    -530.180826015375     t=       11.9
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   3
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        963 E=     -532.1910895573 steps=  117 RMS= 0.63262E-02                               t=       11.9
Qu        964 E=     -531.5710816848 steps=   86 RMS= 0.43868E-02                               t=       11.9
Qu        965 E=     -533.6299859143 steps=   89 RMS= 0.64360E-02                               t=       11.9
symmetry> number of core atoms=      13 core symmetry I    after      965 quenches
 Qu        966 E=    -530.819289885011     steps=  255 RMS= 0.51472E-02 Markov E=    -533.629985914276     t=       11.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu        967 E=     -527.6832485320 steps=   29 RMS= 0.54462E-02                               t=       11.9
symmetry> number of core atoms=      13 core symmetry D5h  after      967 quenches
 Qu        968 E=    -531.719095623435     steps=   60 RMS= 0.52458E-02 Markov E=    -533.629985914276     t=       11.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu        969 E=     -524.4342670195 steps=   33 RMS= 0.61531E-02                               t=       11.9
Qu        970 E=     -527.6833212724 steps=   32 RMS= 0.49255E-02                               t=       11.9
Qu        971 E=     -527.6759709874 steps=   83 RMS= 0.50705E-02                               t=       11.9
symmetry> number of core atoms=      13 core symmetry D5h  after      971 quenches
 Qu        972 E=    -534.072018051394     steps=  117 RMS= 0.58426E-02 Markov E=    -531.719095623435     t=       11.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     1
Qu        973 E=     -534.0720200925 steps=   26 RMS= 0.50687E-02                               t=       11.9
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      93 core symmetry C s  after      973 quenches
 Qu        974 E=    -532.442766064955     steps=   44 RMS= 0.49389E-02 Markov E=    -534.072018051394     t=       11.9
 Qu        975 E=    -532.697488231433     steps=   60 RMS= 0.67683E-02 Markov E=    -534.072018051394     t=       11.9
 Qu        976 E=    -534.537088131396     steps=   73 RMS= 0.55404E-02 Markov E=    -534.072018051394     t=       11.9
symmetry> initialising origin for     93 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    14 was     1
Qu        977 E=     -534.5371149763 steps=   22 RMS= 0.50763E-02                               t=       11.9
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      28 core symmetry C2v  after      977 quenches
 Qu        978 E=    -534.991422084138     steps=  141 RMS= 0.49786E-02 Markov E=    -534.537088131396     t=       12.0
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        979 E=     -527.6752588410 steps=   32 RMS= 0.68778E-02                               t=       12.0
Qu        980 E=     -527.6752706777 steps=   33 RMS= 0.61694E-02                               t=       12.0
Qu        981 E=     -524.4343230767 steps=   35 RMS= 0.60842E-02                               t=       12.0
symmetry> number of core atoms=      14 core symmetry C2   after      981 quenches
 Qu        982 E=    -530.224345665605     steps=  230 RMS= 0.63709E-02 Markov E=    -534.991422084138     t=       12.0
 Qu        983 E=    -530.987845963863     steps=  286 RMS= 0.61552E-02 Markov E=    -534.991422084138     t=       12.0
 Qu        984 E=    -532.941934524652     steps=   98 RMS= 0.64530E-02 Markov E=    -534.991422084138     t=       12.0
 Qu        985 E=    -532.235325370890     steps=  269 RMS= 0.66203E-02 Markov E=    -534.991422084138     t=       12.0
 Qu        986 E=    -532.906366247321     steps=   94 RMS= 0.58868E-02 Markov E=    -534.991422084138     t=       12.0
 Qu        987 E=    -530.884884888628     steps=  287 RMS= 0.41853E-02 Markov E=    -534.991422084138     t=       12.0
 Qu        988 E=    -529.982827349689     steps=  247 RMS= 0.67394E-02 Markov E=    -534.991422084138     t=       12.0
newres> Moving current best minimum to position      5 in the AVOID list E=    -534.9914221    
newres> Energy has not improved since step      617 - reseeding
newres> Parallel run      1 has the highest energy      -534.9914220841
newres> Full reseeding
 Qu        989 E=    -516.236037995726     steps=  305 RMS= 0.57105E-02 Markov E=    -509.646621394258     t=       12.1
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        990 E=     -519.3603129177 steps=  227 RMS= 0.60329E-02                               t=       12.1
Qu        991 E=     -516.7928034354 steps=  294 RMS= 0.61745E-02                               t=       12.1
Qu        992 E=     -511.0075394924 steps=  146 RMS= 0.61547E-02                               t=       12.1
symmetry> number of core atoms=       7 core symmetry C s  after      992 quenches
 Qu        993 E=    -519.890275218962     steps=  303 RMS= 0.56224E-02 Markov E=    -519.360312917694     t=       12.2
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
Qu        994 E=     -521.3280665957 steps=  227 RMS= 0.61548E-02                               t=       12.2
Qu        995 E=     -519.3620977559 steps=  188 RMS= 0.68494E-02                               t=       12.2
Qu        996 E=     -521.5763514803 steps=  171 RMS= 0.57977E-02                               t=       12.2
symmetry> number of core atoms=       4 core symmetry C2v  after      996 quenches
 Qu        997 E=    -517.214195564906     steps=  314 RMS= 0.54536E-02 Markov E=    -521.576351480286     t=       12.2
 Qu        998 E=    -525.000808983154     steps=  467 RMS= 0.48704E-02 Markov E=    -521.576351480286     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        999 E=     -525.9943530878 steps=   29 RMS= 0.68228E-02                               t=       12.3
Qu       1000 E=     -525.9105647612 steps=   33 RMS= 0.67319E-02                               t=       12.3
Qu       1001 E=     -521.9663117282 steps=   34 RMS= 0.57732E-02                               t=       12.3
symmetry> number of core atoms=      18 core symmetry C s  after     1001 quenches
 Qu       1002 E=    -524.693962400464     steps=  132 RMS= 0.42797E-02 Markov E=    -525.994353087769     t=       12.3
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1003 E=    -526.374529714635     steps=  156 RMS= 0.69294E-02 Markov E=    -525.994353087769     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1004 E=     -526.7434481497 steps=   24 RMS= 0.69289E-02                               t=       12.3
Qu       1005 E=     -526.5560952877 steps=   29 RMS= 0.67421E-02                               t=       12.3
Qu       1006 E=     -522.5900046279 steps=   27 RMS= 0.64933E-02                               t=       12.3
symmetry> number of core atoms=      18 core symmetry C s  after     1006 quenches
 Qu       1007 E=    -525.144882308949     steps=  142 RMS= 0.63523E-02 Markov E=    -526.743448149724     t=       12.3
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1008 E=    -525.327043229680     steps=   92 RMS= 0.53808E-02 Markov E=    -526.743448149724     t=       12.3
 Qu       1009 E=    -528.676733888512     steps=   55 RMS= 0.69268E-02 Markov E=    -526.743448149724     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1010 E=    -528.492423372677     steps=   56 RMS= 0.52292E-02 Markov E=    -528.676733888512     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1011 E=    -528.784796374961     steps=   64 RMS= 0.60741E-02 Markov E=    -528.492423372677     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1012 E=    -529.930130815531     steps=   56 RMS= 0.61858E-02 Markov E=    -528.784796374961     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1013 E=    -527.008001948383     steps=   91 RMS= 0.52539E-02 Markov E=    -529.930130815531     t=       12.3
 Qu       1014 E=    -529.930180864240     steps=   82 RMS= 0.57362E-02 Markov E=    -529.930130815531     t=       12.3
 Qu       1015 E=    -529.030728109959     steps=   79 RMS= 0.68912E-02 Markov E=    -529.930180864240     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1016 E=    -530.842479269847     steps=   59 RMS= 0.56889E-02 Markov E=    -529.030728109959     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1017 E=    -531.166905643823     steps=  101 RMS= 0.53868E-02 Markov E=    -530.842479269847     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1018 E=    -534.176728456356     steps=   62 RMS= 0.56765E-02 Markov E=    -531.166905643823     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1019 E=    -533.841757112704     steps=   95 RMS= 0.66956E-02 Markov E=    -534.176728456356     t=       12.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    28 was     1
Qu       1020 E=     -533.8418047562 steps=   22 RMS= 0.50897E-02                               t=       12.3
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      97 core symmetry C s  after     1020 quenches
 Qu       1021 E=    -534.162660521580     steps=  111 RMS= 0.61161E-02 Markov E=    -533.841757112704     t=       12.4
symmetry> initialising origin for     97 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    21 was     1
Qu       1022 E=     -534.1626349402 steps=   23 RMS= 0.60967E-02                               t=       12.4
Qu       1023 E=     -531.3524456927 steps=   26 RMS= 0.54073E-02                               t=       12.4
Qu       1024 E=     -532.5735430637 steps=   24 RMS= 0.54004E-02                               t=       12.4
symmetry> number of core atoms=      71 core symmetry C s  after     1024 quenches
 Qu       1025 E=    -534.496563939199     steps=   99 RMS= 0.68345E-02 Markov E=    -534.162660521580     t=       12.4
symmetry> initialising origin for     71 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     1
Qu       1026 E=     -531.0337012495 steps=   34 RMS= 0.65187E-02                               t=       12.4
Qu       1027 E=     -531.9507517586 steps=   26 RMS= 0.68429E-02                               t=       12.4
Qu       1028 E=     -529.5914921563 steps=   27 RMS= 0.54393E-02                               t=       12.4
symmetry> number of core atoms=      37 core symmetry C s  after     1028 quenches
 Qu       1029 E=    -533.962038247038     steps=  105 RMS= 0.40973E-02 Markov E=    -534.496563939199     t=       12.4
symmetry> initialising origin for     37 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     1
Qu       1030 E=     -531.0210389640 steps=   28 RMS= 0.32088E-02                               t=       12.4
Qu       1031 E=     -532.2439598033 steps=   17 RMS= 0.69998E-02                               t=       12.4
Qu       1032 E=     -529.4847225581 steps=   28 RMS= 0.58478E-02                               t=       12.4
symmetry> number of core atoms=      37 core symmetry C s  after     1032 quenches
 Qu       1033 E=    -534.990906584654     steps=  182 RMS= 0.57796E-02 Markov E=    -533.962038247038     t=       12.4
symmetry> initialising origin for     37 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    28 was     1
Qu       1034 E=     -534.9909026431 steps=   20 RMS= 0.63202E-02                               t=       12.4
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      97 core symmetry C s  after     1034 quenches
 Qu       1035 E=    -534.251032714290     steps=   79 RMS= 0.54674E-02 Markov E=    -534.990906584654     t=       12.4
 Qu       1036 E=    -535.128494567310     steps=   82 RMS= 0.68226E-02 Markov E=    -534.990906584654     t=       12.4
symmetry> initialising origin for     97 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    21 was     1
Qu       1037 E=     -535.1285630120 steps=   34 RMS= 0.65810E-02                               t=       12.4
Qu       1038 E=     -532.3693592274 steps=   32 RMS= 0.63929E-02                               t=       12.4
Qu       1039 E=     -533.5978912646 steps=   30 RMS= 0.60760E-02                               t=       12.4
symmetry> number of core atoms=      71 core symmetry C s  after     1039 quenches
 Qu       1040 E=    -535.182148317911     steps=   87 RMS= 0.59226E-02 Markov E=    -535.128494567310     t=       12.4
Acceptance ratio for previous     50 steps=  0.7778  FAC=  1.0500
symmetry> initialising origin for     71 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1041 E=     -532.4387739817 steps=   28 RMS= 0.60883E-02                               t=       12.4
Qu       1042 E=     -533.6922273283 steps=   24 RMS= 0.51917E-02                               t=       12.4
Qu       1043 E=     -530.9340794683 steps=   30 RMS= 0.54889E-02                               t=       12.4
symmetry> number of core atoms=      13 core symmetry C s  after     1043 quenches
 Qu       1044 E=    -530.779627491708     steps=  107 RMS= 0.66246E-02 Markov E=    -535.182148317911     t=       12.4
 Qu       1045 E=    -522.897476089959     steps=  311 RMS= 0.66609E-02 Markov E=    -535.182148317911     t=       12.4
 Qu       1046 E=    -532.149320284750     steps=  202 RMS= 0.68098E-02 Markov E=    -535.182148317911     t=       12.5
 Qu       1047 E=    -532.527616199276     steps=  263 RMS= 0.49740E-02 Markov E=    -535.182148317911     t=       12.5
 Qu       1048 E=    -535.128611906948     steps=  136 RMS= 0.45772E-02 Markov E=    -535.182148317911     t=       12.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    21 was     1
Qu       1049 E=     -535.1285813741 steps=   34 RMS= 0.65243E-02                               t=       12.5
Qu       1050 E=     -532.3693958362 steps=   32 RMS= 0.55638E-02                               t=       12.5
Qu       1051 E=     -533.5979011454 steps=   30 RMS= 0.53607E-02                               t=       12.5
symmetry> number of core atoms=      71 core symmetry C s  after     1051 quenches
 Qu       1052 E=    -534.915353234830     steps=   98 RMS= 0.54719E-02 Markov E=    -535.128611906948     t=       12.5
symmetry> initialising origin for     71 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    19 was     1
Qu       1053 E=     -534.9153204551 steps=   15 RMS= 0.63103E-02                               t=       12.5
Qu       1054 E=     -533.0537101433 steps=   27 RMS= 0.64283E-02                               t=       12.5
Qu       1055 E=     -534.1767184771 steps=   25 RMS= 0.55001E-02                               t=       12.5
symmetry> number of core atoms=      58 core symmetry C s  after     1055 quenches
 Qu       1056 E=    -534.903819338847     steps=  127 RMS= 0.40589E-02 Markov E=    -534.915353234830     t=       12.5
newres> Moving current best minimum to position      6 in the AVOID list E=    -535.1821483    
newres> Energy has not improved since step      650 - reseeding
newres> Parallel run      1 has the highest energy      -535.1821483179
newres> Full reseeding
 Qu       1057 E=    -517.742348328045     steps=  287 RMS= 0.63377E-02 Markov E=    -509.109505415194     t=       12.5
 Qu       1058 E=    -516.511385666408     steps=  179 RMS= 0.63359E-02 Markov E=    -517.742348328045     t=       12.6
 Qu       1059 E=    -513.438809285206     steps=  185 RMS= 0.63363E-02 Markov E=    -517.742348328045     t=       12.6
 Qu       1060 E=    -522.951252101426     steps=  393 RMS= 0.58521E-02 Markov E=    -517.742348328045     t=       12.6
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    23
symmetry> no possibilities with complete orbits filled, number in core=      27
symmetry> number of core atoms=       4 core symmetry T d  after     1060 quenches
 Qu       1061 E=    -516.910959462698     steps=  393 RMS= 0.69262E-02 Markov E=    -522.951252101426     t=       12.6
 Qu       1062 E=    -518.348245335013     steps=  293 RMS= 0.64589E-02 Markov E=    -522.951252101426     t=       12.6
 Qu       1063 E=    -521.882402181377     steps=  456 RMS= 0.42436E-02 Markov E=    -522.951252101426     t=       12.7
 Qu       1064 E=    -523.603219483460     steps=  274 RMS= 0.56540E-02 Markov E=    -521.882402181377     t=       12.7
 Qu       1065 E=    -523.341827946241     steps=  590 RMS= 0.63627E-02 Markov E=    -523.603219483460     t=       12.7
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    23
Qu       1066 E=     -506.2711762963 steps=  271 RMS= 0.66340E-02                               t=       12.7
Qu       1067 E=     -519.5199907258 steps=  568 RMS= 0.48140E-02                               t=       12.8
Qu       1068 E=     -528.2586132438 steps=  343 RMS= 0.65657E-02                               t=       12.8
symmetry> number of core atoms=       4 core symmetry T d  after     1068 quenches
 Qu       1069 E=    -515.065897767014     steps=  203 RMS= 0.61505E-02 Markov E=    -528.258613243825     t=       12.8
symmetry> symmetry analysis for point group D3h number of generators=   4
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     3
Qu       1070 E=     -535.1177307908 steps=   21 RMS= 0.62055E-02                               t=       12.8
Qu       1071 E=     -535.3147933467 steps=   23 RMS= 0.55419E-02                               t=       12.8
Qu       1072 E=     -532.9261098024 steps=   20 RMS= 0.58782E-02                               t=       12.8
symmetry> number of core atoms=       5 core symmetry D3h  after     1072 quenches
 Qu       1073 E=    -532.688449190675     steps=  210 RMS= 0.52982E-02 Markov E=    -535.314793346671     t=       12.8
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was    16
symmetry> after adding the remaining     3 non-identity elements there are    19 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=      29 core symmetry D5h  after     1073 quenches
 Qu       1074 E=    -535.080742203216     steps=   40 RMS= 0.53557E-02 Markov E=    -535.314793346671     t=       12.8
symmetry> initialising origin for     29 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was    16
symmetry> after adding the remaining     3 non-identity elements there are    19 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=      29 core symmetry D5h  after     1074 quenches
 Qu       1075 E=    -533.956296424764     steps=   46 RMS= 0.53578E-02 Markov E=    -535.080742203216     t=       12.8
 Qu       1076 E=    -535.167098161804     steps=   62 RMS= 0.64310E-02 Markov E=    -535.080742203216     t=       12.8
symmetry> initialising origin for     29 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was    16
symmetry> after adding the remaining     3 non-identity elements there are    19 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=      29 core symmetry D5h  after     1076 quenches
 Qu       1077 E=    -535.080779337295     steps=   47 RMS= 0.37823E-02 Markov E=    -535.167098161804     t=       12.8
symmetry> initialising origin for     29 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was    16
symmetry> after adding the remaining     3 non-identity elements there are    19 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=      29 core symmetry D5h  after     1077 quenches
 Qu       1078 E=    -535.314864591332     steps=   41 RMS= 0.58733E-02 Markov E=    -535.080779337295     t=       12.8
symmetry> initialising origin for     29 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was    16
symmetry> after adding the remaining     3 non-identity elements there are    19 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=      29 core symmetry D5h  after     1078 quenches
 Qu       1079 E=    -535.167179416734     steps=   34 RMS= 0.45300E-02 Markov E=    -535.314864591332     t=       12.8
symmetry> initialising origin for     29 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was    16
symmetry> after adding the remaining     3 non-identity elements there are    19 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=      29 core symmetry D5h  after     1079 quenches
 Qu       1080 E=    -535.167195782208     steps=   40 RMS= 0.41552E-02 Markov E=    -535.167179416734     t=       12.8
newres> Moving current best minimum to position      7 in the AVOID list E=    -535.3148646    
newres> Energy has not improved since step      668 - reseeding
newres> Parallel run      1 has the highest energy      -535.3148645913
newres> Full reseeding
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu       1081 E=     -519.1753356786 steps=  339 RMS= 0.63670E-02                               t=       12.9
Qu       1082 E=     -515.1300557421 steps=  195 RMS= 0.61734E-02                               t=       12.9
Qu       1083 E=     -514.6971786941 steps=  269 RMS= 0.65304E-02                               t=       12.9
symmetry> number of core atoms=       5 core symmetry C2   after     1083 quenches
 Qu       1084 E=    -518.626814207274     steps=  183 RMS= 0.68809E-02 Markov E=    -519.175335678564     t=       12.9
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu       1085 E=     -514.0454994417 steps=  205 RMS= 0.57154E-02                               t=       12.9
Qu       1086 E=     -516.3447585045 steps=  234 RMS= 0.68345E-02                               t=       12.9
Qu       1087 E=     -515.4572631544 steps=  341 RMS= 0.59011E-02                               t=       13.0
symmetry> number of core atoms=       6 core symmetry C s  after     1087 quenches
 Qu       1088 E=    -516.109737544688     steps=  461 RMS= 0.54203E-02 Markov E=    -518.626814207274     t=       13.0
 Qu       1089 E=    -520.825193406775     steps=  311 RMS= 0.66687E-02 Markov E=    -518.626814207274     t=       13.0
 Qu       1090 E=    -521.089893072644     steps=  247 RMS= 0.64283E-02 Markov E=    -520.825193406775     t=       13.0
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu       1091 E=     -520.9086953302 steps=  103 RMS= 0.59024E-02                               t=       13.0
Qu       1092 E=     -521.3333805907 steps=  159 RMS= 0.65008E-02                               t=       13.0
Qu       1093 E=     -522.8200313607 steps=  214 RMS= 0.66995E-02                               t=       13.1
symmetry> number of core atoms=       4 core symmetry C2   after     1093 quenches
 Qu       1094 E=    -532.516463924917     steps=  585 RMS= 0.56311E-02 Markov E=    -522.820031360708     t=       13.1
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu       1095 E=     -533.1846290754 steps=   45 RMS= 0.66808E-02                               t=       13.1
Qu       1096 E=     -533.0000720472 steps=   50 RMS= 0.50945E-02                               t=       13.1
Qu       1097 E=     -533.1362577341 steps=   46 RMS= 0.63493E-02                               t=       13.1
symmetry> number of core atoms=       4 core symmetry T d  after     1097 quenches
 Qu       1098 E=    -516.239682731339     steps=  300 RMS= 0.56763E-02 Markov E=    -533.184629075370     t=       13.1
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     4
Qu       1099 E=     -536.3338098812 steps=   16 RMS= 0.65158E-02                               t=       13.1
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      84
symmetry> number of core atoms=      16 core symmetry T d  after     1099 quenches
 Qu       1100 E=    -530.982476628596     steps=  144 RMS= 0.58928E-02 Markov E=    -536.333809881250     t=       13.1
symmetry> initialising origin for     16 atoms
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1101 E=     -537.2482592989 steps=   56 RMS= 0.33441E-02                               t=       13.1
Qu       1102 E=     -532.1722064195 steps=   64 RMS= 0.62072E-02                               t=       13.1
Qu       1103 E=     -537.1615094779 steps=  103 RMS= 0.67693E-02                               t=       13.1
symmetry> number of core atoms=      16 core symmetry T d  after     1103 quenches
 Qu       1104 E=    -521.124096648528     steps=  281 RMS= 0.58449E-02 Markov E=    -537.248259298863     t=       13.2
symmetry> initialising origin for     16 atoms
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    13 was     1
Qu       1105 E=     -538.3529469656 steps=   14 RMS= 0.54970E-02                               t=       13.2
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      16 core symmetry T d  after     1105 quenches
 Qu       1106 E=    -524.711638301535     steps=  184 RMS= 0.38625E-02 Markov E=    -538.352946965595     t=       13.2
symmetry> initialising origin for     16 atoms
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    14 was     1
Qu       1107 E=     -538.0832465389 steps=   10 RMS= 0.60914E-02                               t=       13.2
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      16 core symmetry T d  after     1107 quenches
 Qu       1108 E=    -533.680697519656     steps=  139 RMS= 0.63143E-02 Markov E=    -538.352946965595     t=       13.2
 Qu       1109 E=    -524.276806235692     steps=  211 RMS= 0.57750E-02 Markov E=    -538.352946965595     t=       13.2
 Qu       1110 E=    -534.312929591178     steps=  125 RMS= 0.67103E-02 Markov E=    -538.352946965595     t=       13.2
 Qu       1111 E=    -530.573871886312     steps=  113 RMS= 0.53629E-02 Markov E=    -538.352946965595     t=       13.2
 Qu       1112 E=    -525.000766142247     steps=  268 RMS= 0.44839E-02 Markov E=    -538.352946965595     t=       13.2
 Qu       1113 E=    -537.152500705103     steps=   91 RMS= 0.67602E-02 Markov E=    -538.352946965595     t=       13.2
 Qu       1114 E=    -536.893468324050     steps=  105 RMS= 0.54161E-02 Markov E=    -538.352946965595     t=       13.2
newres> Moving current best minimum to position      8 in the AVOID list E=    -538.3529470    
newres> Energy has not improved since step      684 - reseeding
newres> Parallel run      1 has the highest energy      -538.3529469656
newres> Full reseeding
 Qu       1115 E=    -525.628354123223     steps=  402 RMS= 0.42219E-02 Markov E=    -513.556578544784     t=       13.3
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     5
symmetry> no possibilities with complete orbits filled, number in core=      28
symmetry> number of core atoms=      19 core symmetry T    after     1115 quenches
 Qu       1116 E=    -525.878005918379     steps=  253 RMS= 0.58572E-02 Markov E=    -525.628354123223     t=       13.3
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     5
symmetry> no possibilities with complete orbits filled, number in core=      48
symmetry> number of core atoms=      19 core symmetry T    after     1116 quenches
 Qu       1117 E=    -527.015615296942     steps=  118 RMS= 0.63876E-02 Markov E=    -525.878005918379     t=       13.3
symmetry> initialising origin for     19 atoms
 Qu       1118 E=    -518.609731983272     steps=  351 RMS= 0.52099E-02 Markov E=    -527.015615296942     t=       13.3
 Qu       1119 E=    -514.930599670348     steps=  228 RMS= 0.67874E-02 Markov E=    -527.015615296942     t=       13.3
 Qu       1120 E=    -517.011864891498     steps=  206 RMS= 0.56237E-02 Markov E=    -527.015615296942     t=       13.4
 Qu       1121 E=    -520.925648050191     steps=  158 RMS= 0.52822E-02 Markov E=    -527.015615296942     t=       13.4
 Qu       1122 E=    -527.935057980716     steps=  450 RMS= 0.64061E-02 Markov E=    -527.015615296942     t=       13.4
symmetry> symmetry analysis for point group C5 number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     4
Qu       1123 E=     -530.8805649930 steps=   18 RMS= 0.69940E-02                               t=       13.4
Qu       1124 E=     -524.0786498252 steps=  127 RMS= 0.52430E-02                               t=       13.4
Qu       1125 E=     -520.4266444258 steps=   24 RMS= 0.61036E-02                               t=       13.4
symmetry> number of core atoms=      38 core symmetry C5   after     1125 quenches
 Qu       1126 E=    -533.960380817207     steps=  122 RMS= 0.55121E-02 Markov E=    -530.880564993019     t=       13.4
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
symmetry> initialising origin for     38 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     4
Qu       1127 E=     -536.3590037820 steps=   20 RMS= 0.47579E-02                               t=       13.4
symmetry> no possibilities with complete orbits filled, number in core=      80
symmetry> number of core atoms=      18 core symmetry I    after     1127 quenches
 Qu       1128 E=    -524.543247366394     steps=  351 RMS= 0.53472E-02 Markov E=    -536.359003781968     t=       13.4
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     4
Qu       1129 E=     -536.9150887153 steps=   16 RMS= 0.63709E-02                               t=       13.4
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      18 core symmetry I    after     1129 quenches
 Qu       1130 E=    -527.696827050989     steps=  176 RMS= 0.36854E-02 Markov E=    -536.915088715298     t=       13.4
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     2
Qu       1131 E=     -532.3169099318 steps=   18 RMS= 0.49969E-02                               t=       13.4
Qu       1132 E=     -534.1824113909 steps=   15 RMS= 0.69871E-02                               t=       13.4
Qu       1133 E=     -533.1848853951 steps=   18 RMS= 0.48472E-02                               t=       13.4
symmetry> number of core atoms=      18 core symmetry I    after     1133 quenches
 Qu       1134 E=    -538.257486450058     steps=  152 RMS= 0.35147E-02 Markov E=    -536.915088715298     t=       13.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     8
Qu       1135 E=     -539.4946654195 steps=   18 RMS= 0.58043E-02                               t=       13.5
symmetry> no possibilities with complete orbits filled, number in core=      67
symmetry> number of core atoms=      18 core symmetry D5h  after     1135 quenches
 Qu       1136 E=    -533.547840477934     steps=  119 RMS= 0.51773E-02 Markov E=    -539.494665419455     t=       13.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     4
Qu       1137 E=     -539.2837497666 steps=   16 RMS= 0.56205E-02                               t=       13.5
symmetry> no possibilities with complete orbits filled, number in core=      84
symmetry> number of core atoms=      18 core symmetry I    after     1137 quenches
 Qu       1138 E=    -522.952532010127     steps=  192 RMS= 0.53483E-02 Markov E=    -539.494665419455     t=       13.5
 Qu       1139 E=    -535.090247228946     steps=  156 RMS= 0.69394E-02 Markov E=    -539.494665419455     t=       13.5
 Qu       1140 E=    -536.149357012628     steps=  154 RMS= 0.68748E-02 Markov E=    -539.494665419455     t=       13.5
 Qu       1141 E=    -524.924287512308     steps=  225 RMS= 0.66467E-02 Markov E=    -539.494665419455     t=       13.5
 Qu       1142 E=    -535.574002804095     steps=  159 RMS= 0.65321E-02 Markov E=    -539.494665419455     t=       13.5
 Qu       1143 E=    -530.329443176248     steps=  162 RMS= 0.55929E-02 Markov E=    -539.494665419455     t=       13.5
 Qu       1144 E=    -522.002017778519     steps=  222 RMS= 0.69561E-02 Markov E=    -539.494665419455     t=       13.5
newres> Moving current best minimum to position      9 in the AVOID list E=    -539.4946654    
newres> Energy has not improved since step      704 - reseeding
newres> Parallel run      1 has the highest energy      -539.4946654195
newres> Full reseeding
 Qu       1145 E=    -521.448317097786     steps=  404 RMS= 0.63839E-02 Markov E=    -511.075964441422     t=       13.6
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1146 E=     -527.4156072296 steps=  170 RMS= 0.69197E-02                               t=       13.6
Qu       1147 E=     -526.3435529651 steps=  246 RMS= 0.66436E-02                               t=       13.6
Qu       1148 E=     -533.4287422337 steps=  204 RMS= 0.63215E-02                               t=       13.6
symmetry> number of core atoms=       4 core symmetry C2v  after     1148 quenches
 Qu       1149 E=    -520.501318395240     steps=  306 RMS= 0.66696E-02 Markov E=    -533.428742233678     t=       13.7
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      45
symmetry> number of core atoms=      13 core symmetry I    after     1149 quenches
 Qu       1150 E=    -530.662894582705     steps=  130 RMS= 0.58892E-02 Markov E=    -533.428742233678     t=       13.7
 Qu       1151 E=    -530.157657808710     steps=  112 RMS= 0.68595E-02 Markov E=    -533.428742233678     t=       13.7
 Qu       1152 E=    -526.008402542606     steps=  294 RMS= 0.54825E-02 Markov E=    -533.428742233678     t=       13.7
 Qu       1153 E=    -523.521626948139     steps=  422 RMS= 0.66733E-02 Markov E=    -533.428742233678     t=       13.7
 Qu       1154 E=    -534.138779881842     steps=   90 RMS= 0.42406E-02 Markov E=    -533.428742233678     t=       13.7
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
Qu       1155 E=     -520.9546576825 steps=  342 RMS= 0.68325E-02                               t=       13.7
Qu       1156 E=     -518.5506915036 steps=  215 RMS= 0.62299E-02                               t=       13.8
Qu       1157 E=     -522.4906120958 steps=  167 RMS= 0.55903E-02                               t=       13.8
symmetry> number of core atoms=      18 core symmetry I    after     1157 quenches
 Qu       1158 E=    -532.822187402326     steps=  136 RMS= 0.59461E-02 Markov E=    -534.138779881842     t=       13.8
 Qu       1159 E=    -525.873077330295     steps=  172 RMS= 0.55130E-02 Markov E=    -534.138779881842     t=       13.8
 Qu       1160 E=    -514.971728100140     steps=  172 RMS= 0.66551E-02 Markov E=    -534.138779881842     t=       13.8
 Qu       1161 E=    -522.975812486645     steps=  233 RMS= 0.58680E-02 Markov E=    -534.138779881842     t=       13.8
 Qu       1162 E=    -532.941411424919     steps=  115 RMS= 0.46771E-02 Markov E=    -534.138779881842     t=       13.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      18 core symmetry I    after     1162 quenches
 Qu       1163 E=    -519.946358564027     steps=  180 RMS= 0.56009E-02 Markov E=    -532.941411424919     t=       13.8
 Qu       1164 E=    -522.252348790112     steps=  212 RMS= 0.68643E-02 Markov E=    -532.941411424919     t=       13.8
newres> Moving current best minimum to position     10 in the AVOID list E=    -534.1387799    
newres> Energy has not improved since step      718 - reseeding
newres> Parallel run      1 has the highest energy      -534.1387798818
newres> Full reseeding
 Qu       1165 E=    -522.498224035013     steps=  358 RMS= 0.56835E-02 Markov E=    -520.003217157429     t=       13.9
 Qu       1166 E=    -518.416965113246     steps=  277 RMS= 0.58679E-02 Markov E=    -522.498224035013     t=       13.9
 Qu       1167 E=    -520.085667296393     steps=  400 RMS= 0.55188E-02 Markov E=    -522.498224035013     t=       13.9
 Qu       1168 E=    -517.690022107222     steps=  264 RMS= 0.47985E-02 Markov E=    -522.498224035013     t=       13.9
 Qu       1169 E=    -516.482446004636     steps=  273 RMS= 0.54087E-02 Markov E=    -522.498224035013     t=       14.0
 Qu       1170 E=    -518.994632727633     steps=  268 RMS= 0.57433E-02 Markov E=    -522.498224035013     t=       14.0
 Qu       1171 E=    -528.426065270691     steps=  306 RMS= 0.50839E-02 Markov E=    -522.498224035013     t=       14.0
symmetry> symmetry analysis for point group O h number of generators=  11
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     1
Qu       1172 E=     -528.4294746596 steps=   14 RMS= 0.66526E-02                               t=       14.0
Qu       1173 E=     -526.9338239495 steps=   28 RMS= 0.44985E-02                               t=       14.0
Qu       1174 E=     -524.6657765282 steps=   31 RMS= 0.60003E-02                               t=       14.0
symmetry> number of core atoms=      13 core symmetry O h  after     1174 quenches
 Qu       1175 E=    -527.859165357167     steps=  160 RMS= 0.63050E-02 Markov E=    -528.429474659603     t=       14.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=  11
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu       1176 E=     -526.9336565473 steps=   26 RMS= 0.63067E-02                               t=       14.0
Qu       1177 E=     -525.3796424082 steps=   21 RMS= 0.66693E-02                               t=       14.0
Qu       1178 E=     -525.9728233403 steps=   28 RMS= 0.69442E-02                               t=       14.0
symmetry> number of core atoms=      13 core symmetry O h  after     1178 quenches
 Qu       1179 E=    -524.048412150301     steps=  372 RMS= 0.66202E-02 Markov E=    -528.429474659603     t=       14.0
 Qu       1180 E=    -526.149199794364     steps=  137 RMS= 0.66837E-02 Markov E=    -528.429474659603     t=       14.1
 Qu       1181 E=    -527.495259917900     steps=  188 RMS= 0.53209E-02 Markov E=    -528.429474659603     t=       14.1
 Qu       1182 E=    -519.799714156958     steps=  275 RMS= 0.65506E-02 Markov E=    -528.429474659603     t=       14.1
 Qu       1183 E=    -528.464342134954     steps=  318 RMS= 0.48365E-02 Markov E=    -528.429474659603     t=       14.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
Qu       1184 E=     -529.4155820800 steps=   73 RMS= 0.66727E-02                               t=       14.1
Qu       1185 E=     -515.9012120138 steps=  175 RMS= 0.55147E-02                               t=       14.1
Qu       1186 E=     -524.2858756517 steps=  169 RMS= 0.56360E-02                               t=       14.1
symmetry> number of core atoms=      13 core symmetry O h  after     1186 quenches
 Qu       1187 E=    -528.158349055215     steps=  208 RMS= 0.66794E-02 Markov E=    -529.415582080022     t=       14.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1188 E=     -528.3823948851 steps=   69 RMS= 0.61664E-02                               t=       14.1
Qu       1189 E=     -524.7088808995 steps=   30 RMS= 0.68234E-02                               t=       14.1
Qu       1190 E=     -529.1326389297 steps=   48 RMS= 0.58815E-02                               t=       14.1
symmetry> number of core atoms=      19 core symmetry O h  after     1190 quenches
 Qu       1191 E=    -522.862585392618     steps=  177 RMS= 0.66719E-02 Markov E=    -529.132638929713     t=       14.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      43
symmetry> number of core atoms=      13 core symmetry O h  after     1191 quenches
 Qu       1192 E=    -528.676048813329     steps=   67 RMS= 0.49132E-02 Markov E=    -529.132638929713     t=       14.2
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after     1192 quenches
 Qu       1193 E=    -530.849312816360     steps=  132 RMS= 0.51092E-02 Markov E=    -528.676048813329     t=       14.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=  10
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     1
Qu       1194 E=     -527.5053538330 steps=   18 RMS= 0.57009E-02                               t=       14.2
Qu       1195 E=     -528.3964611609 steps=   20 RMS= 0.62496E-02                               t=       14.2
symmetry> number of core atoms=      19 core symmetry O h  after     1195 quenches
 Qu       1196 E=    -530.743710352416     steps=  129 RMS= 0.63711E-02 Markov E=    -530.849312816360     t=       14.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
symmetry> no possibilities with complete orbits filled, number in core=      43
symmetry> number of core atoms=      13 core symmetry O h  after     1196 quenches
 Qu       1197 E=    -527.297729578300     steps=  151 RMS= 0.64497E-02 Markov E=    -530.743710352416     t=       14.2
 Qu       1198 E=    -527.008248356060     steps=  182 RMS= 0.57491E-02 Markov E=    -530.743710352416     t=       14.2
 Qu       1199 E=    -525.259880904524     steps=  173 RMS= 0.69844E-02 Markov E=    -530.743710352416     t=       14.2
 Qu       1200 E=    -525.424628818493     steps=  159 RMS= 0.58669E-02 Markov E=    -530.743710352416     t=       14.2
 Qu       1201 E=    -520.652706820549     steps=  187 RMS= 0.37241E-02 Markov E=    -530.743710352416     t=       14.2
 Qu       1202 E=    -514.516498249006     steps=  212 RMS= 0.56395E-02 Markov E=    -530.743710352416     t=       14.3
newres> Moving current best minimum to position      1 in the AVOID list E=    -530.8493128    
newres> Energy has not improved since step      742 - reseeding
newres> Parallel run      1 has the highest energy      -530.8493128164
newres> Full reseeding
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1203 E=    -512.230515544606     steps=  431 RMS= 0.65173E-02 Markov E=    -506.820914424017     t=       14.3
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
 Qu       1204 E=    -519.449165961130     steps=  504 RMS= 0.61522E-02 Markov E=    -512.230515544606     t=       14.3
 Qu       1205 E=    -519.610571606497     steps=  288 RMS= 0.67215E-02 Markov E=    -519.449165961130     t=       14.4
 Qu       1206 E=    -517.645437726048     steps=  261 RMS= 0.62768E-02 Markov E=    -519.610571606497     t=       14.4
 Qu       1207 E=    -514.919762979059     steps=  218 RMS= 0.66405E-02 Markov E=    -519.610571606497     t=       14.4
 Qu       1208 E=    -516.464420058210     steps=  322 RMS= 0.61996E-02 Markov E=    -519.610571606497     t=       14.4
 Qu       1209 E=    -518.177673849184     steps=  248 RMS= 0.61372E-02 Markov E=    -519.610571606497     t=       14.4
 Qu       1210 E=    -517.937847129901     steps=  294 RMS= 0.63964E-02 Markov E=    -518.177673849184     t=       14.4
 Qu       1211 E=    -518.729656362574     steps=  242 RMS= 0.61619E-02 Markov E=    -517.937847129901     t=       14.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1212 E=     -530.9660571688 steps=  209 RMS= 0.59791E-02                               t=       14.5
Qu       1213 E=     -525.7827078397 steps=  226 RMS= 0.65642E-02                               t=       14.5
Qu       1214 E=     -533.2410255041 steps=  145 RMS= 0.52626E-02                               t=       14.5
symmetry> number of core atoms=       6 core symmetry C s  after     1214 quenches
 Qu       1215 E=    -522.898441040067     steps=  286 RMS= 0.52618E-02 Markov E=    -533.241025504099     t=       14.5
symmetry> symmetry analysis for point group I number of generators=   2
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     9
symmetry> no possibilities with complete orbits filled, number in core=      35
symmetry> number of core atoms=      13 core symmetry I    after     1215 quenches
 Qu       1216 E=    -530.209795430266     steps=  169 RMS= 0.35547E-02 Markov E=    -533.241025504099     t=       14.5
 Qu       1217 E=    -524.465904208206     steps=  172 RMS= 0.58950E-02 Markov E=    -533.241025504099     t=       14.5
 Qu       1218 E=    -533.761905048223     steps=   99 RMS= 0.68593E-02 Markov E=    -533.241025504099     t=       14.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   2
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     9
symmetry> no possibilities with complete orbits filled, number in core=      35
symmetry> number of core atoms=      13 core symmetry I    after     1218 quenches
 Qu       1219 E=    -527.740062948824     steps=  151 RMS= 0.55086E-02 Markov E=    -533.761905048223     t=       14.5
 Qu       1220 E=    -528.507837414140     steps=  167 RMS= 0.59178E-02 Markov E=    -533.761905048223     t=       14.6
 Qu       1221 E=    -529.256392636385     steps=  137 RMS= 0.64443E-02 Markov E=    -533.761905048223     t=       14.6
 Qu       1222 E=    -530.351945261754     steps=  120 RMS= 0.56917E-02 Markov E=    -533.761905048223     t=       14.6
 Qu       1223 E=    -534.274108334844     steps=  128 RMS= 0.56014E-02 Markov E=    -533.761905048223     t=       14.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     9
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      13 core symmetry I    after     1223 quenches
 Qu       1224 E=    -528.065353706508     steps=  378 RMS= 0.67246E-02 Markov E=    -534.274108334844     t=       14.6
 Qu       1225 E=    -534.219375069850     steps=  134 RMS= 0.63032E-02 Markov E=    -534.274108334844     t=       14.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      35
symmetry> number of core atoms=      18 core symmetry I    after     1225 quenches
 Qu       1226 E=    -520.732627726871     steps=  346 RMS= 0.53725E-02 Markov E=    -534.219375069850     t=       14.6
 Qu       1227 E=    -536.203814215749     steps=  113 RMS= 0.67606E-02 Markov E=    -534.219375069850     t=       14.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
Qu       1228 E=     -518.8477844804 steps=   35 RMS= 0.55873E-02                               t=       14.6
Qu       1229 E=     -513.1077439661 steps=   36 RMS= 0.55753E-02                               t=       14.6
Qu       1230 E=     -513.2091779026 steps=   32 RMS= 0.63180E-02                               t=       14.6
symmetry> number of core atoms=      18 core symmetry I    after     1230 quenches
 Qu       1231 E=    -534.924339949195     steps=  158 RMS= 0.63635E-02 Markov E=    -536.203814215749     t=       14.6
 Qu       1232 E=    -536.141416956210     steps=  210 RMS= 0.49198E-02 Markov E=    -536.203814215749     t=       14.7
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     1
Qu       1233 E=     -521.8138037707 steps=   28 RMS= 0.60595E-02                               t=       14.7
Qu       1234 E=     -522.5042576243 steps=   33 RMS= 0.39984E-02                               t=       14.7
Qu       1235 E=     -523.2247280133 steps=   32 RMS= 0.58656E-02                               t=       14.7
symmetry> number of core atoms=      55 core symmetry C s  after     1235 quenches
 Qu       1236 E=    -532.646384566295     steps=   93 RMS= 0.57948E-02 Markov E=    -536.141416956210     t=       14.7
 Qu       1237 E=    -537.583543622307     steps=  117 RMS= 0.63986E-02 Markov E=    -536.141416956210     t=       14.7
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
Qu       1238 E=     -518.8477899471 steps=   35 RMS= 0.65272E-02                               t=       14.7
Qu       1239 E=     -513.1077345471 steps=   38 RMS= 0.48000E-02                               t=       14.7
Qu       1240 E=     -513.2091510304 steps=   34 RMS= 0.63321E-02                               t=       14.7
symmetry> number of core atoms=      18 core symmetry I    after     1240 quenches
 Qu       1241 E=    -529.289521023243     steps=  206 RMS= 0.49112E-02 Markov E=    -537.583543622307     t=       14.7
 Qu       1242 E=    -527.655930234866     steps=  141 RMS= 0.61090E-02 Markov E=    -537.583543622307     t=       14.7
 Qu       1243 E=    -527.468509223699     steps=  267 RMS= 0.57709E-02 Markov E=    -537.583543622307     t=       14.7
 Qu       1244 E=    -533.918978346560     steps=  126 RMS= 0.67693E-02 Markov E=    -537.583543622307     t=       14.7
 Qu       1245 E=    -523.292857929908     steps=  221 RMS= 0.66366E-02 Markov E=    -537.583543622307     t=       14.7
 Qu       1246 E=    -531.116104098261     steps=  208 RMS= 0.62500E-02 Markov E=    -537.583543622307     t=       14.8
 Qu       1247 E=    -526.441407999891     steps=  139 RMS= 0.63317E-02 Markov E=    -537.583543622307     t=       14.8
newres> Moving current best minimum to position      2 in the AVOID list E=    -537.5835436    
newres> Energy has not improved since step      775 - reseeding
newres> Parallel run      1 has the highest energy      -537.5835436223
newres> Full reseeding
 Qu       1248 E=    -514.177728259810     steps=  471 RMS= 0.59859E-02 Markov E=    -509.935240423946     t=       14.8
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu       1249 E=     -521.1986406102 steps=  182 RMS= 0.60632E-02                               t=       14.8
Qu       1250 E=     -521.1861290928 steps=  272 RMS= 0.67053E-02                               t=       14.8
Qu       1251 E=     -516.2383271530 steps=  174 RMS= 0.57415E-02                               t=       14.8
symmetry> number of core atoms=       5 core symmetry C2   after     1251 quenches
 Qu       1252 E=    -522.269602043079     steps=  195 RMS= 0.61068E-02 Markov E=    -521.198640610165     t=       14.9
 Qu       1253 E=    -517.425962416354     steps=  197 RMS= 0.56546E-02 Markov E=    -522.269602043079     t=       14.9
 Qu       1254 E=    -523.031829578137     steps=  318 RMS= 0.63688E-02 Markov E=    -522.269602043079     t=       14.9
 Qu       1255 E=    -522.076202025903     steps=  224 RMS= 0.52257E-02 Markov E=    -523.031829578137     t=       14.9
 Qu       1256 E=    -518.065707334108     steps=  341 RMS= 0.60495E-02 Markov E=    -523.031829578137     t=       14.9
 Qu       1257 E=    -510.774599379967     steps=  207 RMS= 0.65790E-02 Markov E=    -523.031829578137     t=       14.9
 Qu       1258 E=    -521.613179649135     steps=  332 RMS= 0.59317E-02 Markov E=    -523.031829578137     t=       15.0
 Qu       1259 E=    -515.552699482085     steps=  266 RMS= 0.47721E-02 Markov E=    -523.031829578137     t=       15.0
 Qu       1260 E=    -517.059195949060     steps=  288 RMS= 0.61358E-02 Markov E=    -523.031829578137     t=       15.0
 Qu       1261 E=    -519.020759719084     steps=  181 RMS= 0.65974E-02 Markov E=    -523.031829578137     t=       15.0
newres> Moving current best minimum to position      3 in the AVOID list E=    -523.0318296    
newres> Energy has not improved since step      786 - reseeding
newres> Parallel run      1 has the highest energy      -523.0318295781
newres> Full reseeding
 Qu       1262 E=    -518.031465917455     steps=  328 RMS= 0.54860E-02 Markov E=    -510.627578553629     t=       15.0
 Qu       1263 E=    -516.615024886914     steps=  212 RMS= 0.65849E-02 Markov E=    -518.031465917455     t=       15.1
 Qu       1264 E=    -514.337861631648     steps=  397 RMS= 0.53614E-02 Markov E=    -518.031465917455     t=       15.1
 Qu       1265 E=    -519.683332779191     steps=  321 RMS= 0.69744E-02 Markov E=    -518.031465917455     t=       15.1
 Qu       1266 E=    -510.339209829929     steps=  250 RMS= 0.48987E-02 Markov E=    -519.683332779191     t=       15.1
 Qu       1267 E=    -518.209562283991     steps=  289 RMS= 0.58453E-02 Markov E=    -519.683332779191     t=       15.1
 Qu       1268 E=    -521.929129650262     steps=  352 RMS= 0.69460E-02 Markov E=    -519.683332779191     t=       15.1
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
 Qu       1269 E=    -520.161560040960     steps=  130 RMS= 0.58231E-02 Markov E=    -521.929129650262     t=       15.2
 Qu       1270 E=    -518.386322085989     steps=  315 RMS= 0.56475E-02 Markov E=    -521.929129650262     t=       15.2
 Qu       1271 E=    -520.165604053915     steps=  232 RMS= 0.63066E-02 Markov E=    -521.929129650262     t=       15.2
 Qu       1272 E=    -516.257293954445     steps=  155 RMS= 0.69682E-02 Markov E=    -520.165604053915     t=       15.2
 Qu       1273 E=    -523.047831283802     steps=  215 RMS= 0.57105E-02 Markov E=    -520.165604053915     t=       15.2
 Qu       1274 E=    -515.621299734015     steps=  273 RMS= 0.63025E-02 Markov E=    -523.047831283802     t=       15.2
 Qu       1275 E=    -520.173801866999     steps=  316 RMS= 0.69669E-02 Markov E=    -523.047831283802     t=       15.2
 Qu       1276 E=    -523.138231072382     steps=  254 RMS= 0.62161E-02 Markov E=    -523.047831283802     t=       15.3
 Qu       1277 E=    -520.212662186987     steps=  400 RMS= 0.69232E-02 Markov E=    -523.138231072382     t=       15.3
 Qu       1278 E=    -514.037368300532     steps=  271 RMS= 0.50323E-02 Markov E=    -523.138231072382     t=       15.3
 Qu       1279 E=    -512.911776836176     steps=  222 RMS= 0.65237E-02 Markov E=    -523.138231072382     t=       15.3
 Qu       1280 E=    -515.982902046445     steps=  201 RMS= 0.62576E-02 Markov E=    -523.138231072382     t=       15.3
 Qu       1281 E=    -517.350712392410     steps=  518 RMS= 0.65326E-02 Markov E=    -523.138231072382     t=       15.4
 Qu       1282 E=    -527.228319903369     steps=  237 RMS= 0.55399E-02 Markov E=    -523.138231072382     t=       15.4
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
Qu       1283 E=     -524.9090340774 steps=  199 RMS= 0.67847E-02                               t=       15.4
Qu       1284 E=     -529.9660299376 steps=  185 RMS= 0.67715E-02                               t=       15.4
Qu       1285 E=     -528.7751933675 steps=  153 RMS= 0.64995E-02                               t=       15.4
symmetry> number of core atoms=       7 core symmetry C2v  after     1285 quenches
 Qu       1286 E=    -529.688121273683     steps=  116 RMS= 0.69659E-02 Markov E=    -529.966029937581     t=       15.4
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
Qu       1287 E=     -522.4447280831 steps=   78 RMS= 0.50065E-02                               t=       15.4
Qu       1288 E=     -516.1705053460 steps=   39 RMS= 0.58871E-02                               t=       15.4
Qu       1289 E=     -522.4445967361 steps=   95 RMS= 0.69968E-02                               t=       15.4
symmetry> number of core atoms=      13 core symmetry I    after     1289 quenches
 Qu       1290 E=    -532.126014576450     steps=  139 RMS= 0.69259E-02 Markov E=    -529.966029937581     t=       15.4
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu       1291 E=     -533.9603260564 steps=   32 RMS= 0.50135E-02                               t=       15.5
Qu       1292 E=     -533.9602951516 steps=   32 RMS= 0.62278E-02                               t=       15.5
Qu       1293 E=     -531.1355957682 steps=   35 RMS= 0.68940E-02                               t=       15.5
symmetry> number of core atoms=      55 core symmetry I h  after     1293 quenches
 Qu       1294 E=    -532.835480512206     steps=  120 RMS= 0.69080E-02 Markov E=    -533.960326056361     t=       15.5
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  19
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     6 constructed from lost operation
symmetry> no possibilities with complete orbits filled, number in core=      73
symmetry> number of core atoms=      55 core symmetry I h  after     1294 quenches
 Qu       1295 E=    -531.663462455273     steps=   84 RMS= 0.56595E-02 Markov E=    -533.960326056361     t=       15.5
 Qu       1296 E=    -531.756469002356     steps=  120 RMS= 0.55210E-02 Markov E=    -533.960326056361     t=       15.5
 Qu       1297 E=    -533.236361191049     steps=   55 RMS= 0.60108E-02 Markov E=    -533.960326056361     t=       15.5
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
symmetry> no possibilities with complete orbits filled, number in core=      93
symmetry> number of core atoms=      55 core symmetry I h  after     1297 quenches
 Qu       1298 E=    -532.074702023974     steps=  119 RMS= 0.67941E-02 Markov E=    -533.236361191049     t=       15.5
 Qu       1299 E=    -533.816554442389     steps=   74 RMS= 0.66658E-02 Markov E=    -533.236361191049     t=       15.5
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     5 constructed from lost operation
Qu       1300 E=     -514.4367994957 steps=   60 RMS= 0.56832E-02                               t=       15.5
Qu       1301 E=     -514.4368247186 steps=   66 RMS= 0.43005E-02                               t=       15.5
Qu       1302 E=     -513.6621343483 steps=   51 RMS= 0.65796E-02                               t=       15.6
symmetry> number of core atoms=      43 core symmetry I h  after     1302 quenches
 Qu       1303 E=    -532.421364881402     steps=   63 RMS= 0.66595E-02 Markov E=    -533.816554442389     t=       15.6
 Qu       1304 E=    -533.336169060722     steps=  112 RMS= 0.65399E-02 Markov E=    -533.816554442389     t=       15.6
newres> Moving current best minimum to position      4 in the AVOID list E=    -533.9603261    
newres> Energy has not improved since step      817 - reseeding
newres> Parallel run      1 has the highest energy      -533.9603260564
newres> Full reseeding
 Qu       1305 E=    -517.025676440027     steps=  225 RMS= 0.61268E-02 Markov E=    -511.654154006800     t=       15.6
 Qu       1306 E=    -516.071376205372     steps=  315 RMS= 0.68212E-02 Markov E=    -517.025676440027     t=       15.6
symmetry> symmetry analysis for point group D2d number of generators=   3
symmetry> using point group of order     8 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1307 E=     -520.3807909168 steps=  295 RMS= 0.55551E-02                               t=       15.6
Qu       1308 E=     -518.5023157158 steps=  266 RMS= 0.59418E-02                               t=       15.6
Qu       1309 E=     -519.0689960990 steps=  167 RMS= 0.53223E-02                               t=       15.7
symmetry> number of core atoms=       4 core symmetry D2d  after     1309 quenches
 Qu       1310 E=    -515.514851829601     steps=  160 RMS= 0.57016E-02 Markov E=    -520.380790916796     t=       15.7
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1311 E=     -520.3966787737 steps=  195 RMS= 0.62340E-02                               t=       15.7
Qu       1312 E=     -517.3608776174 steps=  116 RMS= 0.57571E-02                               t=       15.7
Qu       1313 E=     -518.1165714441 steps=  182 RMS= 0.61934E-02                               t=       15.7
symmetry> number of core atoms=       6 core symmetry C2   after     1313 quenches
 Qu       1314 E=    -530.706841969416     steps=  572 RMS= 0.56025E-02 Markov E=    -520.396678773705     t=       15.7
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1315 E=     -526.1386444563 steps=   23 RMS= 0.60800E-02                               t=       15.7
Qu       1316 E=     -522.1677861551 steps=   28 RMS= 0.47637E-02                               t=       15.7
Qu       1317 E=     -526.2971901899 steps=   25 RMS= 0.64119E-02                               t=       15.7
symmetry> number of core atoms=      13 core symmetry I    after     1317 quenches
 Qu       1318 E=    -527.714336537808     steps=  159 RMS= 0.50486E-02 Markov E=    -530.706841969416     t=       15.7
 Qu       1319 E=    -524.295482487190     steps=  190 RMS= 0.67064E-02 Markov E=    -530.706841969416     t=       15.8
 Qu       1320 E=    -516.961764558134     steps=  138 RMS= 0.66028E-02 Markov E=    -530.706841969416     t=       15.8
 Qu       1321 E=    -530.128230542520     steps=  123 RMS= 0.66465E-02 Markov E=    -530.706841969416     t=       15.8
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      13 core symmetry I    after     1321 quenches
 Qu       1322 E=    -528.883981176552     steps=  291 RMS= 0.69179E-02 Markov E=    -530.128230542520     t=       15.8
 Qu       1323 E=    -515.933698874611     steps=  256 RMS= 0.61948E-02 Markov E=    -530.128230542520     t=       15.8
 Qu       1324 E=    -529.183359100845     steps=  189 RMS= 0.69442E-02 Markov E=    -530.128230542520     t=       15.8
newres> Moving current best minimum to position      5 in the AVOID list E=    -530.7068420    
newres> Energy has not improved since step      828 - reseeding
newres> Parallel run      1 has the highest energy      -530.7068419694
newres> Full reseeding
 Qu       1325 E=    -509.575855713262     steps=  191 RMS= 0.48650E-02 Markov E=    -512.202331218629     t=       15.8
 Qu       1326 E=    -513.571665618222     steps=  413 RMS= 0.66374E-02 Markov E=    -512.202331218629     t=       15.9
 Qu       1327 E=    -522.486405636324     steps=  218 RMS= 0.61634E-02 Markov E=    -513.571665618222     t=       15.9
 Qu       1328 E=    -521.783782354252     steps=  429 RMS= 0.67853E-02 Markov E=    -522.486405636324     t=       15.9
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1329 E=    -520.014168671617     steps=  210 RMS= 0.67659E-02 Markov E=    -521.783782354252     t=       15.9
 Qu       1330 E=    -519.483554840947     steps=  244 RMS= 0.66561E-02 Markov E=    -521.783782354252     t=       15.9
 Qu       1331 E=    -519.143483767693     steps=  255 RMS= 0.66224E-02 Markov E=    -521.783782354252     t=       16.0
 Qu       1332 E=    -522.990118638268     steps=  397 RMS= 0.57285E-02 Markov E=    -521.783782354252     t=       16.0
 Qu       1333 E=    -511.786237700876     steps=  259 RMS= 0.63183E-02 Markov E=    -522.990118638268     t=       16.0
 Qu       1334 E=    -518.631915377978     steps=  287 RMS= 0.56950E-02 Markov E=    -522.990118638268     t=       16.0
 Qu       1335 E=    -521.969698950464     steps=  195 RMS= 0.49781E-02 Markov E=    -522.990118638268     t=       16.0
 Qu       1336 E=    -515.787139393987     steps=  335 RMS= 0.53191E-02 Markov E=    -522.990118638268     t=       16.0
 Qu       1337 E=    -512.932169193483     steps=  143 RMS= 0.68960E-02 Markov E=    -522.990118638268     t=       16.0
 Qu       1338 E=    -518.666384543847     steps=  273 RMS= 0.60236E-02 Markov E=    -522.990118638268     t=       16.1
 Qu       1339 E=    -512.724792824355     steps=  139 RMS= 0.63269E-02 Markov E=    -522.990118638268     t=       16.1
newres> Moving current best minimum to position      6 in the AVOID list E=    -522.9901186    
newres> Energy has not improved since step      843 - reseeding
newres> Parallel run      1 has the highest energy      -522.9901186383
newres> Full reseeding
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
 Qu       1340 E=    -513.110224297878     steps=  308 RMS= 0.65084E-02 Markov E=    -496.950139620933     t=       16.1
 Qu       1341 E=    -510.153161990021     steps=  320 RMS= 0.66871E-02 Markov E=    -513.110224297878     t=       16.1
 Qu       1342 E=    -512.801537611629     steps=  285 RMS= 0.61109E-02 Markov E=    -513.110224297878     t=       16.1
 Qu       1343 E=    -524.351075754292     steps=  357 RMS= 0.65918E-02 Markov E=    -513.110224297878     t=       16.2
 Qu       1344 E=    -522.570577013290     steps=  186 RMS= 0.65324E-02 Markov E=    -524.351075754292     t=       16.2
 Qu       1345 E=    -521.849800469412     steps=  268 RMS= 0.57051E-02 Markov E=    -524.351075754292     t=       16.2
 Qu       1346 E=    -517.995088754103     steps=  257 RMS= 0.51141E-02 Markov E=    -524.351075754292     t=       16.2
 Qu       1347 E=    -515.824674647013     steps=  270 RMS= 0.63653E-02 Markov E=    -524.351075754292     t=       16.2
 Qu       1348 E=    -517.777741612134     steps=  243 RMS= 0.63816E-02 Markov E=    -515.824674647013     t=       16.2
 Qu       1349 E=    -518.430035686055     steps=  334 RMS= 0.64051E-02 Markov E=    -517.777741612134     t=       16.3
 Qu       1350 E=    -518.947015565430     steps=  297 RMS= 0.57851E-02 Markov E=    -518.430035686055     t=       16.3
newres> Moving current best minimum to position      7 in the AVOID list E=    -524.3510758    
newres> Energy has not improved since step      854 - reseeding
newres> Parallel run      1 has the highest energy      -524.3510757543
newres> Full reseeding
 Qu       1351 E=    -517.899498921442     steps=  259 RMS= 0.59678E-02 Markov E=    -497.123902520753     t=       16.3
 Qu       1352 E=    -521.570157740823     steps=  258 RMS= 0.69251E-02 Markov E=    -517.899498921442     t=       16.3
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    23
Qu       1353 E=     -523.4785989337 steps=  407 RMS= 0.56474E-02                               t=       16.4
Qu       1354 E=     -518.0051271503 steps=  266 RMS= 0.67487E-02                               t=       16.4
Qu       1355 E=     -513.9518205950 steps=  214 RMS= 0.55767E-02                               t=       16.4
symmetry> number of core atoms=       4 core symmetry T d  after     1355 quenches
 Qu       1356 E=    -526.850127457623     steps=  151 RMS= 0.53101E-02 Markov E=    -523.478598933693     t=       16.4
 Qu       1357 E=    -517.408070922876     steps=  245 RMS= 0.69282E-02 Markov E=    -526.850127457623     t=       16.4
 Qu       1358 E=    -518.244878993618     steps=  227 RMS= 0.63265E-02 Markov E=    -526.850127457623     t=       16.4
 Qu       1359 E=    -520.335556006719     steps=  269 RMS= 0.68390E-02 Markov E=    -526.850127457623     t=       16.4
 Qu       1360 E=    -522.018077926488     steps=  255 RMS= 0.67448E-02 Markov E=    -526.850127457623     t=       16.4
 Qu       1361 E=    -516.838409071866     steps=  263 RMS= 0.69270E-02 Markov E=    -526.850127457623     t=       16.5
 Qu       1362 E=    -520.278589184904     steps=  188 RMS= 0.52680E-02 Markov E=    -526.850127457623     t=       16.5
 Qu       1363 E=    -531.456933328087     steps=  368 RMS= 0.63568E-02 Markov E=    -526.850127457623     t=       16.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu       1364 E=     -533.5267061442 steps=   30 RMS= 0.59419E-02                               t=       16.5
Qu       1365 E=     -531.0061859118 steps=   25 RMS= 0.52586E-02                               t=       16.5
Qu       1366 E=     -530.9577152451 steps=   28 RMS= 0.61925E-02                               t=       16.5
symmetry> number of core atoms=      21 core symmetry C s  after     1366 quenches
 Qu       1367 E=    -530.583727248708     steps=  148 RMS= 0.69421E-02 Markov E=    -533.526706144223     t=       16.5
symmetry> initialising origin for     21 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1368 E=    -531.372667603235     steps=  114 RMS= 0.64326E-02 Markov E=    -533.526706144223     t=       16.5
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    22
symmetry> after adding the remaining     1 non-identity elements there are    23 in total
Qu       1369 E=     -507.5927596369 steps=  256 RMS= 0.48731E-02                               t=       16.5
Qu       1370 E=     -499.7524531272 steps=  144 RMS= 0.51847E-02                               t=       16.5
Qu       1371 E=     -515.7985098805 steps=  472 RMS= 0.63071E-02                               t=       16.6
symmetry> number of core atoms=       4 core symmetry T d  after     1371 quenches
 Qu       1372 E=    -530.549974106883     steps=   79 RMS= 0.69678E-02 Markov E=    -531.372667603235     t=       16.6
 Qu       1373 E=    -528.654979303880     steps=   76 RMS= 0.49201E-02 Markov E=    -531.372667603235     t=       16.6
 Qu       1374 E=    -533.417078534813     steps=   81 RMS= 0.65553E-02 Markov E=    -531.372667603235     t=       16.6
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1375 E=    -532.399025154749     steps=   53 RMS= 0.52501E-02 Markov E=    -533.417078534813     t=       16.6
 Qu       1376 E=    -532.399051924604     steps=   79 RMS= 0.39868E-02 Markov E=    -533.417078534813     t=       16.6
 Qu       1377 E=    -532.398992942701     steps=   54 RMS= 0.67434E-02 Markov E=    -533.417078534813     t=       16.6
newres> Moving current best minimum to position      8 in the AVOID list E=    -533.5267061    
newres> Energy has not improved since step      872 - reseeding
newres> Parallel run      1 has the highest energy      -533.5267061442
newres> Full reseeding
 Qu       1378 E=    -523.357271105472     steps=  443 RMS= 0.64858E-02 Markov E=    -513.628744484052     t=       16.7
 Qu       1379 E=    -518.001095946366     steps=  291 RMS= 0.69446E-02 Markov E=    -523.357271105472     t=       16.7
 Qu       1380 E=    -513.119253629008     steps=  211 RMS= 0.52756E-02 Markov E=    -523.357271105472     t=       16.7
 Qu       1381 E=    -518.639202900236     steps=  459 RMS= 0.69930E-02 Markov E=    -523.357271105472     t=       16.7
 Qu       1382 E=    -520.878303081098     steps=  331 RMS= 0.65440E-02 Markov E=    -523.357271105472     t=       16.7
 Qu       1383 E=    -522.891199239377     steps=  384 RMS= 0.56582E-02 Markov E=    -523.357271105472     t=       16.8
symmetry> symmetry analysis for point group D2h number of generators=   7
symmetry> using point group of order     8 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
Qu       1384 E=     -510.7619188079 steps=  460 RMS= 0.66181E-02                               t=       16.8
Qu       1385 E=     -520.0659871088 steps=  496 RMS= 0.50866E-02                               t=       16.8
Qu       1386 E=     -496.5601403768 steps=  380 RMS= 0.69096E-02                               t=       16.8
symmetry> number of core atoms=       4 core symmetry D2h  after     1386 quenches
 Qu       1387 E=    -525.359005837139     steps=  403 RMS= 0.65596E-02 Markov E=    -522.891199239377     t=       16.9
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1388 E=     -528.8446691141 steps=  110 RMS= 0.69629E-02                               t=       16.9
Qu       1389 E=     -532.0137557711 steps=  135 RMS= 0.69602E-02                               t=       16.9
Qu       1390 E=     -531.9545600901 steps=  128 RMS= 0.55352E-02                               t=       16.9
symmetry> number of core atoms=       8 core symmetry C s  after     1390 quenches
 Qu       1391 E=    -531.631089272929     steps=  136 RMS= 0.58373E-02 Markov E=    -532.013755771103     t=       16.9
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
Qu       1392 E=     -524.1402386436 steps=   30 RMS= 0.54650E-02                               t=       16.9
Qu       1393 E=     -523.6722674975 steps=   31 RMS= 0.53546E-02                               t=       16.9
Qu       1394 E=     -523.6721608863 steps=   73 RMS= 0.65579E-02                               t=       16.9
symmetry> number of core atoms=      12 core symmetry I    after     1394 quenches
 Qu       1395 E=    -529.628767623110     steps=  198 RMS= 0.65664E-02 Markov E=    -531.631089272929     t=       16.9
symmetry> initialising origin for     12 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1396 E=     -538.6949370243 steps=   46 RMS= 0.57660E-02                               t=       16.9
Qu       1397 E=     -535.5753459448 steps=   47 RMS= 0.66112E-02                               t=       16.9
Qu       1398 E=     -536.4670684403 steps=   52 RMS= 0.66986E-02                               t=       16.9
symmetry> number of core atoms=      43 core symmetry I h  after     1398 quenches
 Qu       1399 E=    -534.264690510235     steps=  155 RMS= 0.53148E-02 Markov E=    -538.694937024260     t=       16.9
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  21
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      55 core symmetry I h  after     1399 quenches
 Qu       1400 E=    -538.283202729102     steps=   63 RMS= 0.53333E-02 Markov E=    -538.694937024260     t=       17.0
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group C2h number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      77
symmetry> number of core atoms=      43 core symmetry C2h  after     1400 quenches
 Qu       1401 E=    -537.052885750384     steps=   75 RMS= 0.41714E-02 Markov E=    -538.283202729102     t=       17.0
 Qu       1402 E=    -537.371295225283     steps=   65 RMS= 0.57194E-02 Markov E=    -538.283202729102     t=       17.0
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group C2h number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      73
symmetry> number of core atoms=      13 core symmetry C2h  after     1402 quenches
 Qu       1403 E=    -535.315873112617     steps=   75 RMS= 0.58700E-02 Markov E=    -537.371295225283     t=       17.0
 Qu       1404 E=    -534.136872374543     steps=   81 RMS= 0.67316E-02 Markov E=    -537.371295225283     t=       17.0
 Qu       1405 E=    -537.453573543838     steps=  120 RMS= 0.55973E-02 Markov E=    -537.371295225283     t=       17.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C2h number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      73
symmetry> number of core atoms=      13 core symmetry C2h  after     1405 quenches
 Qu       1406 E=    -537.847554800001     steps=  157 RMS= 0.43577E-02 Markov E=    -537.453573543838     t=       17.0
newres> Moving current best minimum to position      9 in the AVOID list E=    -538.6949370    
newres> Energy has not improved since step      889 - reseeding
newres> Parallel run      1 has the highest energy      -538.6949370243
newres> Full reseeding
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1407 E=     -513.6678844506 steps=  144 RMS= 0.61062E-02                               t=       17.0
Qu       1408 E=     -519.2808110846 steps=  134 RMS= 0.59353E-02                               t=       17.0
Qu       1409 E=     -527.6139497613 steps=  212 RMS= 0.60008E-02                               t=       17.0
symmetry> number of core atoms=       4 core symmetry T d  after     1409 quenches
 Qu       1410 E=    -520.063868282322     steps=  316 RMS= 0.56704E-02 Markov E=    -527.613949761342     t=       17.1
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     1
Qu       1411 E=     -533.3357301652 steps=  183 RMS= 0.47351E-02                               t=       17.1
Qu       1412 E=     -532.4426876887 steps=   17 RMS= 0.63771E-02                               t=       17.1
Qu       1413 E=     -530.7168239757 steps=   18 RMS= 0.51425E-02                               t=       17.1
symmetry> number of core atoms=       4 core symmetry T d  after     1413 quenches
 Qu       1414 E=    -514.552432609695     steps=  171 RMS= 0.68964E-02 Markov E=    -533.335730165203     t=       17.1
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     1
Qu       1415 E=     -532.6617874865 steps=   95 RMS= 0.64586E-02                               t=       17.1
Qu       1416 E=     -532.4426823233 steps=   17 RMS= 0.63536E-02                               t=       17.1
Qu       1417 E=     -533.0786514142 steps=   19 RMS= 0.50902E-02                               t=       17.1
symmetry> number of core atoms=       4 core symmetry T d  after     1417 quenches
 Qu       1418 E=    -515.782797839977     steps=  235 RMS= 0.56674E-02 Markov E=    -533.335730165203     t=       17.1
 Qu       1419 E=    -529.355578734924     steps=  169 RMS= 0.51160E-02 Markov E=    -533.335730165203     t=       17.1
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
 Qu       1420 E=    -531.289720403408     steps=  157 RMS= 0.63762E-02 Markov E=    -533.335730165203     t=       17.1
 Qu       1421 E=    -531.480641091140     steps=   84 RMS= 0.42038E-02 Markov E=    -533.335730165203     t=       17.1
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     1
Qu       1422 E=     -532.6618191545 steps=   98 RMS= 0.60918E-02                               t=       17.1
Qu       1423 E=     -534.2944436548 steps=   49 RMS= 0.43442E-02                               t=       17.1
Qu       1424 E=     -529.4419625289 steps=   45 RMS= 0.65625E-02                               t=       17.1
symmetry> number of core atoms=       4 core symmetry T d  after     1424 quenches
 Qu       1425 E=    -515.668339945904     steps=  271 RMS= 0.47605E-02 Markov E=    -534.294443654791     t=       17.2
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
Qu       1426 E=     -531.8767371149 steps=  130 RMS= 0.56887E-02                               t=       17.2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu       1427 E=     -534.2098425904 steps=   17 RMS= 0.60066E-02                               t=       17.2
Qu       1428 E=     -534.5056920037 steps=   22 RMS= 0.48841E-02                               t=       17.2
symmetry> number of core atoms=       4 core symmetry T d  after     1428 quenches
 Qu       1429 E=    -520.136212595288     steps=  215 RMS= 0.66563E-02 Markov E=    -534.505692003749     t=       17.2
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    20
Qu       1430 E=     -534.2706452006 steps=  100 RMS= 0.37339E-02                               t=       17.2
symmetry> after adding the remaining     3 non-identity elements there are    23 in total
Qu       1431 E=     -509.6590354765 steps=  324 RMS= 0.55873E-02                               t=       17.2
Qu       1432 E=     -513.6934319404 steps=  209 RMS= 0.65946E-02                               t=       17.2
symmetry> number of core atoms=       4 core symmetry T d  after     1432 quenches
 Qu       1433 E=    -536.442440160169     steps=   47 RMS= 0.40276E-02 Markov E=    -534.505692003749     t=       17.2
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     2 was    20
Qu       1434 E=     -534.2706230812 steps=  105 RMS= 0.62004E-02                               t=       17.2
symmetry> after adding the remaining     3 non-identity elements there are    23 in total
Qu       1435 E=     -503.2872521198 steps=  416 RMS= 0.62602E-02                               t=       17.3
Qu       1436 E=     -517.1701437612 steps=  349 RMS= 0.48219E-02                               t=       17.3
symmetry> number of core atoms=       4 core symmetry T d  after     1436 quenches
 Qu       1437 E=    -534.053181388730     steps=   45 RMS= 0.39411E-02 Markov E=    -536.442440160169     t=       17.3
 Qu       1438 E=    -534.505679279723     steps=   45 RMS= 0.53511E-02 Markov E=    -536.442440160169     t=       17.3
 Qu       1439 E=    -532.153939881953     steps=   45 RMS= 0.55135E-02 Markov E=    -536.442440160169     t=       17.3
 Qu       1440 E=    -534.947894186471     steps=   52 RMS= 0.65643E-02 Markov E=    -536.442440160169     t=       17.3
 Qu       1441 E=    -536.442381323770     steps=   38 RMS= 0.56630E-02 Markov E=    -536.442440160169     t=       17.3
 Qu       1442 E=    -534.053121063051     steps=   42 RMS= 0.60907E-02 Markov E=    -536.442381323770     t=       17.3
 Qu       1443 E=    -534.113097803444     steps=   45 RMS= 0.69929E-02 Markov E=    -536.442381323770     t=       17.3
newres> Moving current best minimum to position     10 in the AVOID list E=    -536.4424402    
newres> Energy has not improved since step      905 - reseeding
newres> Parallel run      1 has the highest energy      -536.4424401602
newres> Full reseeding
 Qu       1444 E=    -517.845475645813     steps=  246 RMS= 0.69702E-02 Markov E=    -515.503139149358     t=       17.3
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1445 E=    -518.371750508218     steps=  281 RMS= 0.64428E-02 Markov E=    -517.845475645813     t=       17.4
 Qu       1446 E=    -518.964127889411     steps=  295 RMS= 0.66936E-02 Markov E=    -518.371750508218     t=       17.4
symmetry> symmetry analysis for point group T number of generators=   1
symmetry> using point group of order     3 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
Qu       1447 E=     -521.2978002554 steps=  108 RMS= 0.68221E-02                               t=       17.4
Qu       1448 E=     -530.3081098411 steps=  318 RMS= 0.52139E-02                               t=       17.4
Qu       1449 E=     -522.0865304243 steps=  246 RMS= 0.64700E-02                               t=       17.4
symmetry> number of core atoms=       4 core symmetry T    after     1449 quenches
 Qu       1450 E=    -521.562578523959     steps=  302 RMS= 0.68158E-02 Markov E=    -530.308109841104     t=       17.4
symmetry> symmetry analysis for point group I h number of generators=   6
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1451 E=     -535.4833208136 steps=   43 RMS= 0.54122E-02                               t=       17.5
Qu       1452 E=     -534.3046067412 steps=   60 RMS= 0.61771E-02                               t=       17.5
Qu       1453 E=     -534.3448557261 steps=   57 RMS= 0.43593E-02                               t=       17.5
symmetry> number of core atoms=      13 core symmetry I h  after     1453 quenches
 Qu       1454 E=    -533.951955687952     steps=  145 RMS= 0.63910E-02 Markov E=    -535.483320813555     t=       17.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  21
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu       1455 E=     -532.0162599317 steps=   25 RMS= 0.68851E-02                               t=       17.5
Qu       1456 E=     -533.8215119453 steps=   26 RMS= 0.62628E-02                               t=       17.5
Qu       1457 E=     -532.6363188973 steps=   48 RMS= 0.52411E-02                               t=       17.5
symmetry> number of core atoms=      55 core symmetry I h  after     1457 quenches
 Qu       1458 E=    -535.649839573555     steps=   60 RMS= 0.66635E-02 Markov E=    -535.483320813555     t=       17.5
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  21
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     6 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      43 core symmetry I h  after     1458 quenches
 Qu       1459 E=    -535.090658250163     steps=   70 RMS= 0.65050E-02 Markov E=    -535.649839573555     t=       17.5
 Qu       1460 E=    -535.090724433847     steps=   91 RMS= 0.55346E-02 Markov E=    -535.649839573555     t=       17.5
 Qu       1461 E=    -536.287908829211     steps=   53 RMS= 0.65416E-02 Markov E=    -535.649839573555     t=       17.5
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  19
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was     8
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
symmetry> no possibilities with complete orbits filled, number in core=      84
symmetry> number of core atoms=      43 core symmetry I h  after     1461 quenches
 Qu       1462 E=    -537.225366996821     steps=   60 RMS= 0.69309E-02 Markov E=    -536.287908829211     t=       17.5
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      88
symmetry> number of core atoms=      43 core symmetry I h  after     1462 quenches
 Qu       1463 E=    -537.319974937782     steps=  112 RMS= 0.64463E-02 Markov E=    -537.225366996821     t=       17.5
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=   6
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      43 core symmetry I h  after     1463 quenches
 Qu       1464 E=    -536.498991803259     steps=  113 RMS= 0.48016E-02 Markov E=    -537.319974937782     t=       17.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=   6
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1465 E=     -536.4989731499 steps=   25 RMS= 0.62455E-02                               t=       17.6
Qu       1466 E=     -533.9331955098 steps=   30 RMS= 0.58739E-02                               t=       17.6
Qu       1467 E=     -534.0045568530 steps=   28 RMS= 0.63836E-02                               t=       17.6
symmetry> number of core atoms=      43 core symmetry I h  after     1467 quenches
 Qu       1468 E=    -537.330222187793     steps=   83 RMS= 0.69198E-02 Markov E=    -536.498991803259     t=       17.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=   5
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1469 E=     -534.4431389524 steps=   31 RMS= 0.69611E-02                               t=       17.6
Qu       1470 E=     -536.0983041604 steps=   33 RMS= 0.45493E-02                               t=       17.6
Qu       1471 E=     -536.0654860566 steps=   32 RMS= 0.57104E-02                               t=       17.6
symmetry> number of core atoms=      43 core symmetry I h  after     1471 quenches
 Qu       1472 E=    -536.461327259376     steps=  136 RMS= 0.68684E-02 Markov E=    -537.330222187793     t=       17.6
 Qu       1473 E=    -534.163507159567     steps=  133 RMS= 0.55136E-02 Markov E=    -537.330222187793     t=       17.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=   5
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1474 E=     -536.6038016892 steps=   26 RMS= 0.67271E-02                               t=       17.6
Qu       1475 E=     -530.9101743628 steps=   49 RMS= 0.58152E-02                               t=       17.6
Qu       1476 E=     -532.9011171453 steps=   50 RMS= 0.67676E-02                               t=       17.6
symmetry> number of core atoms=      43 core symmetry I h  after     1476 quenches
 Qu       1477 E=    -535.755873368516     steps=  112 RMS= 0.63465E-02 Markov E=    -536.603801689229     t=       17.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group C i number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
symmetry> no possibilities with complete orbits filled, number in core=      77
symmetry> number of core atoms=      43 core symmetry C i  after     1477 quenches
 Qu       1478 E=    -536.583568371061     steps=  119 RMS= 0.63311E-02 Markov E=    -535.755873368516     t=       17.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group C i number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
symmetry> no possibilities with complete orbits filled, number in core=      77
symmetry> number of core atoms=      43 core symmetry C i  after     1478 quenches
 Qu       1479 E=    -536.810298620787     steps=   95 RMS= 0.37347E-02 Markov E=    -536.583568371061     t=       17.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group C i number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
symmetry> no possibilities with complete orbits filled, number in core=      75
symmetry> number of core atoms=      43 core symmetry C i  after     1479 quenches
 Qu       1480 E=    -533.373170869331     steps=  221 RMS= 0.66364E-02 Markov E=    -536.810298620787     t=       17.7
 Qu       1481 E=    -536.759264327934     steps=  120 RMS= 0.68495E-02 Markov E=    -536.810298620787     t=       17.7
newres> Moving current best minimum to position      1 in the AVOID list E=    -537.3302222    
newres> Energy has not improved since step      925 - reseeding
newres> Parallel run      1 has the highest energy      -537.3302221878
newres> Full reseeding
 Qu       1482 E=    -513.777616167802     steps=  196 RMS= 0.55396E-02 Markov E=    -510.228167894085     t=       17.7
 Qu       1483 E=    -511.431722049728     steps=  343 RMS= 0.60528E-02 Markov E=    -513.777616167802     t=       17.7
 Qu       1484 E=    -518.093349013093     steps=  284 RMS= 0.53122E-02 Markov E=    -513.777616167802     t=       17.7
 Qu       1485 E=    -517.109705171849     steps=  260 RMS= 0.66000E-02 Markov E=    -518.093349013093     t=       17.8
 Qu       1486 E=    -517.597256788245     steps=  379 RMS= 0.64090E-02 Markov E=    -517.109705171849     t=       17.8
 Qu       1487 E=    -521.353658464288     steps=  393 RMS= 0.56986E-02 Markov E=    -517.597256788245     t=       17.8
 Qu       1488 E=    -512.950791978381     steps=  230 RMS= 0.69608E-02 Markov E=    -521.353658464288     t=       17.8
 Qu       1489 E=    -524.153737532245     steps=  224 RMS= 0.55048E-02 Markov E=    -521.353658464288     t=       17.8
 Qu       1490 E=    -514.841223812257     steps=  197 RMS= 0.63785E-02 Markov E=    -524.153737532245     t=       17.8
 Qu       1491 E=    -524.610981205192     steps=  250 RMS= 0.66899E-02 Markov E=    -524.153737532245     t=       17.9
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     3
Qu       1492 E=     -525.0166772125 steps=  124 RMS= 0.55804E-02                               t=       17.9
Qu       1493 E=     -532.2390082039 steps=  133 RMS= 0.47979E-02                               t=       17.9
Qu       1494 E=     -532.6749766862 steps=  199 RMS= 0.69699E-02                               t=       17.9
symmetry> number of core atoms=       4 core symmetry T d  after     1494 quenches
 Qu       1495 E=    -518.928342149804     steps=  231 RMS= 0.69753E-02 Markov E=    -532.674976686185     t=       17.9
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     1
Qu       1496 E=     -535.5826429375 steps=   15 RMS= 0.60131E-02                               t=       17.9
Qu       1497 E=     -534.1882422337 steps=   15 RMS= 0.63654E-02                               t=       17.9
Qu       1498 E=     -531.1273050086 steps=   19 RMS= 0.46673E-02                               t=       17.9
symmetry> number of core atoms=       4 core symmetry T d  after     1498 quenches
 Qu       1499 E=    -533.478760971868     steps=  118 RMS= 0.51179E-02 Markov E=    -535.582642937469     t=       17.9
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     2
Qu       1500 E=     -533.8480830979 steps=   93 RMS= 0.64937E-02                               t=       17.9
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=       4 core symmetry T d  after     1500 quenches
 Qu       1501 E=    -535.677241729201     steps=   56 RMS= 0.42274E-02 Markov E=    -535.582642937469     t=       17.9
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     2
Qu       1502 E=     -533.8007694766 steps=  101 RMS= 0.55150E-02                               t=       17.9
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=       4 core symmetry T d  after     1502 quenches
 Qu       1503 E=    -533.953713880687     steps=   65 RMS= 0.61182E-02 Markov E=    -535.677241729201     t=       17.9
 Qu       1504 E=    -533.602693962249     steps=   61 RMS= 0.45899E-02 Markov E=    -535.677241729201     t=       17.9
 Qu       1505 E=    -534.684053717858     steps=  128 RMS= 0.64571E-02 Markov E=    -535.677241729201     t=       17.9
 Qu       1506 E=    -535.532736076133     steps=   65 RMS= 0.66814E-02 Markov E=    -535.677241729201     t=       17.9
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     2
Qu       1507 E=     -533.8007775583 steps=   96 RMS= 0.68176E-02                               t=       17.9
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=       4 core symmetry T d  after     1507 quenches
 Qu       1508 E=    -535.532706985613     steps=   50 RMS= 0.51731E-02 Markov E=    -535.532736076133     t=       17.9
Acceptance ratio for previous     50 steps=  0.5789  FAC=  1.0500
 Qu       1509 E=    -535.683400880625     steps=   55 RMS= 0.51831E-02 Markov E=    -535.532706985613     t=       18.0
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     2
Qu       1510 E=     -533.8008085668 steps=   99 RMS= 0.44477E-02                               t=       18.0
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=       4 core symmetry T d  after     1510 quenches
 Qu       1511 E=    -535.375293215258     steps=   76 RMS= 0.57721E-02 Markov E=    -535.683400880625     t=       18.0
 Qu       1512 E=    -535.483316441494     steps=   63 RMS= 0.44776E-02 Markov E=    -535.683400880625     t=       18.0
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
Qu       1513 E=     -533.8007742389 steps=  102 RMS= 0.59037E-02                               t=       18.0
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=       4 core symmetry T d  after     1513 quenches
 Qu       1514 E=    -533.808079365470     steps=   71 RMS= 0.68219E-02 Markov E=    -535.483316441494     t=       18.0
 Qu       1515 E=    -534.563217830007     steps=   63 RMS= 0.65466E-02 Markov E=    -535.483316441494     t=       18.0
 Qu       1516 E=    -532.222160742771     steps=   77 RMS= 0.68714E-02 Markov E=    -535.483316441494     t=       18.0
 Qu       1517 E=    -533.582345286335     steps=   68 RMS= 0.54395E-02 Markov E=    -535.483316441494     t=       18.0
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
Qu       1518 E=     -533.8008190077 steps=  105 RMS= 0.33864E-02                               t=       18.0
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      81
symmetry> number of core atoms=       4 core symmetry T d  after     1518 quenches
newres> Moving current best minimum to position      2 in the AVOID list E=    -535.6834009    
newres> Energy has not improved since step      951 - reseeding
newres> Parallel run      1 has the highest energy      -535.6834008806
newres> Full reseeding
 Qu       1519 E=    -515.233827253603     steps=  289 RMS= 0.66915E-02 Markov E=    -511.384742449995     t=       18.0
 Qu       1520 E=    -523.550649703763     steps=  374 RMS= 0.69671E-02 Markov E=    -515.233827253603     t=       18.1
 Qu       1521 E=    -527.146555156505     steps=  434 RMS= 0.45286E-02 Markov E=    -523.550649703763     t=       18.1
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
Qu       1522 E=     -527.3768241728 steps=   71 RMS= 0.69931E-02                               t=       18.1
Qu       1523 E=     -533.2198783158 steps=  150 RMS= 0.60641E-02                               t=       18.1
Qu       1524 E=     -529.4328691550 steps=  171 RMS= 0.60810E-02                               t=       18.1
symmetry> number of core atoms=       4 core symmetry T d  after     1524 quenches
 Qu       1525 E=    -533.547948486612     steps=  137 RMS= 0.43991E-02 Markov E=    -533.219878315770     t=       18.1
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     1
Qu       1526 E=     -537.9937018491 steps=   82 RMS= 0.59045E-02                               t=       18.1
symmetry> no possibilities with complete orbits filled, number in core=      95
symmetry> number of core atoms=       4 core symmetry T d  after     1526 quenches
 Qu       1527 E=    -519.735267269671     steps=  224 RMS= 0.62014E-02 Markov E=    -537.993701849110     t=       18.1
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    27 was     1
Qu       1528 E=     -536.8434106272 steps=  141 RMS= 0.52845E-02                               t=       18.1
Qu       1529 E=     -539.4626587609 steps=   15 RMS= 0.69659E-02                               t=       18.1
Qu       1530 E=     -538.1913240019 steps=   14 RMS= 0.66273E-02                               t=       18.1
symmetry> number of core atoms=       4 core symmetry T d  after     1530 quenches
 Qu       1531 E=    -528.206051219039     steps=  165 RMS= 0.68083E-02 Markov E=    -539.462658760940     t=       18.2
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    27 was     3
Qu       1532 E=     -536.5690214042 steps=  145 RMS= 0.64500E-02                               t=       18.2
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=       4 core symmetry T d  after     1532 quenches
 Qu       1533 E=    -519.116462598688     steps=  225 RMS= 0.54698E-02 Markov E=    -539.462658760940     t=       18.2
 Qu       1534 E=    -537.818223096433     steps=  150 RMS= 0.61695E-02 Markov E=    -539.462658760940     t=       18.2
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     3
Qu       1535 E=     -538.4071718635 steps=   95 RMS= 0.69260E-02                               t=       18.2
symmetry> no possibilities with complete orbits filled, number in core=      93
symmetry> number of core atoms=       4 core symmetry T d  after     1535 quenches
 Qu       1536 E=    -515.771603063713     steps=  150 RMS= 0.60612E-02 Markov E=    -538.407171863545     t=       18.2
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    27 was     2
Qu       1537 E=     -535.9934580975 steps=  111 RMS= 0.65540E-02                               t=       18.2
Qu       1538 E=     -538.4072856600 steps=   13 RMS= 0.38852E-02                               t=       18.2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=       4 core symmetry T d  after     1538 quenches
 Qu       1539 E=    -539.233792603692     steps=   96 RMS= 0.62423E-02 Markov E=    -538.407171863545     t=       18.2
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    27 was     2
Qu       1540 E=     -536.3638108164 steps=  111 RMS= 0.61235E-02                               t=       18.2
Qu       1541 E=     -539.2337929230 steps=   17 RMS= 0.47588E-02                               t=       18.2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=       4 core symmetry T d  after     1541 quenches
 Qu       1542 E=    -539.584280278381     steps=   56 RMS= 0.58070E-02 Markov E=    -539.233792603692     t=       18.2
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     2 was    20
Qu       1543 E=     -538.9091691784 steps=  359 RMS= 0.50368E-02                               t=       18.2
symmetry> after adding the remaining     3 non-identity elements there are    23 in total
symmetry> no possibilities with complete orbits filled, number in core=      24
symmetry> number of core atoms=       4 core symmetry T d  after     1543 quenches
 Qu       1544 E=    -538.889710599103     steps=   37 RMS= 0.63152E-02 Markov E=    -539.584280278381     t=       18.2
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    20
Qu       1545 E=     -537.0517780912 steps=   99 RMS= 0.69842E-02                               t=       18.3
symmetry> after adding the remaining     3 non-identity elements there are    23 in total
Qu       1546 E=     -515.0837657836 steps=  273 RMS= 0.69174E-02                               t=       18.3
Qu       1547 E=     -517.0417900689 steps=  200 RMS= 0.67976E-02                               t=       18.3
symmetry> number of core atoms=       4 core symmetry T d  after     1547 quenches
 Qu       1548 E=    -538.889757798812     steps=   40 RMS= 0.45732E-02 Markov E=    -538.889710599103     t=       18.3
 Qu       1549 E=    -539.584249673898     steps=   31 RMS= 0.59450E-02 Markov E=    -538.889757798812     t=       18.3
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     2 was    20
Qu       1550 E=     -536.7244248466 steps=  358 RMS= 0.54706E-02                               t=       18.3
symmetry> after adding the remaining     3 non-identity elements there are    23 in total
symmetry> no possibilities with complete orbits filled, number in core=      24
symmetry> number of core atoms=       4 core symmetry T d  after     1550 quenches
 Qu       1551 E=    -538.889680051337     steps=   40 RMS= 0.67954E-02 Markov E=    -539.584249673898     t=       18.3
 Qu       1552 E=    -538.889740001920     steps=   41 RMS= 0.51113E-02 Markov E=    -539.584249673898     t=       18.3
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    20
Qu       1553 E=     -537.0518065460 steps=  106 RMS= 0.68239E-02                               t=       18.3
symmetry> after adding the remaining     3 non-identity elements there are    23 in total
Qu       1554 E=     -521.0592463750 steps=  327 RMS= 0.56272E-02                               t=       18.3
Qu       1555 E=     -515.5436396919 steps=  196 RMS= 0.58076E-02                               t=       18.4
symmetry> number of core atoms=       4 core symmetry T d  after     1555 quenches
 Qu       1556 E=    -538.889738711079     steps=   37 RMS= 0.58645E-02 Markov E=    -538.889740001920     t=       18.4
 Qu       1557 E=    -538.889676199305     steps=   40 RMS= 0.69332E-02 Markov E=    -538.889738711079     t=       18.4
newres> Moving current best minimum to position      3 in the AVOID list E=    -539.5842803    
newres> Energy has not improved since step      968 - reseeding
newres> Parallel run      1 has the highest energy      -539.5842802784
newres> Full reseeding
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1558 E=     -520.9657058892 steps=  328 RMS= 0.64524E-02                               t=       18.4
Qu       1559 E=     -520.8720269294 steps=  204 RMS= 0.58709E-02                               t=       18.4
Qu       1560 E=     -516.8258771263 steps=  256 RMS= 0.67073E-02                               t=       18.4
symmetry> number of core atoms=       4 core symmetry C s  after     1560 quenches
 Qu       1561 E=    -518.992393136224     steps=  338 RMS= 0.65807E-02 Markov E=    -520.965705889164     t=       18.4
 Qu       1562 E=    -525.998855082630     steps=  271 RMS= 0.69896E-02 Markov E=    -520.965705889164     t=       18.5
 Qu       1563 E=    -517.972980227850     steps=  321 RMS= 0.64663E-02 Markov E=    -525.998855082630     t=       18.5
 Qu       1564 E=    -516.691506027564     steps=  244 RMS= 0.67151E-02 Markov E=    -525.998855082630     t=       18.5
 Qu       1565 E=    -517.463221352311     steps=  254 RMS= 0.63622E-02 Markov E=    -525.998855082630     t=       18.5
 Qu       1566 E=    -516.994545757565     steps=  310 RMS= 0.62636E-02 Markov E=    -525.998855082630     t=       18.5
 Qu       1567 E=    -521.220373649836     steps=  416 RMS= 0.54583E-02 Markov E=    -525.998855082630     t=       18.6
 Qu       1568 E=    -517.420394068317     steps=  247 RMS= 0.46875E-02 Markov E=    -525.998855082630     t=       18.6
 Qu       1569 E=    -523.048344372414     steps=  440 RMS= 0.53258E-02 Markov E=    -525.998855082630     t=       18.6
newres> Moving current best minimum to position      4 in the AVOID list E=    -525.9988551    
newres> Energy has not improved since step      977 - reseeding
newres> Parallel run      1 has the highest energy      -525.9988550826
newres> Full reseeding
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was    23
Qu       1570 E=     -525.7271373609 steps=  260 RMS= 0.57698E-02                               t=       18.6
Qu       1571 E=     -526.8617494604 steps=  305 RMS= 0.68891E-02                               t=       18.6
Qu       1572 E=     -520.4745303256 steps=  185 RMS= 0.69229E-02                               t=       18.7
symmetry> number of core atoms=       4 core symmetry T d  after     1572 quenches
 Qu       1573 E=    -521.023298584480     steps=  240 RMS= 0.67484E-02 Markov E=    -526.861749460436     t=       18.7
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     2
Qu       1574 E=     -527.4903836872 steps=  161 RMS= 0.44608E-02                               t=       18.7
symmetry> no possibilities with complete orbits filled, number in core=      82
symmetry> number of core atoms=       4 core symmetry T    after     1574 quenches
 Qu       1575 E=    -522.054706695135     steps=  210 RMS= 0.56044E-02 Markov E=    -527.490383687169     t=       18.7
symmetry> symmetry analysis for point group I h number of generators=   6
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu       1576 E=     -529.0228946220 steps=   37 RMS= 0.65708E-02                               t=       18.7
Qu       1577 E=     -534.8716131948 steps=   37 RMS= 0.60574E-02                               t=       18.7
Qu       1578 E=     -530.8691327447 steps=   39 RMS= 0.62760E-02                               t=       18.7
symmetry> number of core atoms=      13 core symmetry I h  after     1578 quenches
 Qu       1579 E=    -533.832321864107     steps=  131 RMS= 0.61876E-02 Markov E=    -534.871613194818     t=       18.7
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  15
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     3 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu       1580 E=     -524.1938180703 steps=   32 RMS= 0.45210E-02                               t=       18.7
Qu       1581 E=     -524.1937838933 steps=   31 RMS= 0.62045E-02                               t=       18.7
Qu       1582 E=     -524.1471848311 steps=   32 RMS= 0.58044E-02                               t=       18.7
symmetry> number of core atoms=      13 core symmetry I h  after     1582 quenches
 Qu       1583 E=    -533.587454651044     steps=   70 RMS= 0.63145E-02 Markov E=    -534.871613194818     t=       18.7
 Qu       1584 E=    -535.454129575078     steps=   91 RMS= 0.56910E-02 Markov E=    -534.871613194818     t=       18.7
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     5 was   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     5 constructed from lost operation
symmetry> no possibilities with complete orbits filled, number in core=      80
symmetry> number of core atoms=      55 core symmetry I h  after     1584 quenches
 Qu       1585 E=    -532.068704739347     steps=   56 RMS= 0.50581E-02 Markov E=    -535.454129575078     t=       18.8
 Qu       1586 E=    -530.467948425188     steps=   81 RMS= 0.49620E-02 Markov E=    -535.454129575078     t=       18.8
 Qu       1587 E=    -535.454069651925     steps=  106 RMS= 0.58640E-02 Markov E=    -535.454129575078     t=       18.8
 Qu       1588 E=    -535.454143565992     steps=   62 RMS= 0.57440E-02 Markov E=    -535.454069651925     t=       18.8
 Qu       1589 E=    -530.499458585587     steps=  100 RMS= 0.66776E-02 Markov E=    -535.454143565992     t=       18.8
 Qu       1590 E=    -532.003698080488     steps=   55 RMS= 0.62160E-02 Markov E=    -535.454143565992     t=       18.8
 Qu       1591 E=    -533.246470509494     steps=   97 RMS= 0.57417E-02 Markov E=    -535.454143565992     t=       18.8
newres> Moving current best minimum to position      5 in the AVOID list E=    -535.4541436    
newres> Energy has not improved since step      989 - reseeding
newres> Parallel run      1 has the highest energy      -535.4541435660
newres> Full reseeding
 Qu       1592 E=    -515.557442072405     steps=  315 RMS= 0.59940E-02 Markov E=    -516.487838300947     t=       18.8
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1593 E=    -516.703819580335     steps=  437 RMS= 0.66756E-02 Markov E=    -515.557442072405     t=       18.9
 Qu       1594 E=    -518.792416903174     steps=  393 RMS= 0.60281E-02 Markov E=    -516.703819580335     t=       18.9
 Qu       1595 E=    -519.361394661660     steps=  203 RMS= 0.64151E-02 Markov E=    -518.792416903174     t=       18.9
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
Qu       1596 E=     -528.8087419448 steps=  365 RMS= 0.67140E-02                               t=       18.9
Qu       1597 E=     -529.2696594616 steps=  272 RMS= 0.64058E-02                               t=       18.9
Qu       1598 E=     -528.1548463667 steps=  195 RMS= 0.59791E-02                               t=       19.0
symmetry> number of core atoms=       4 core symmetry T d  after     1598 quenches
 Qu       1599 E=    -530.487796454168     steps=  217 RMS= 0.68862E-02 Markov E=    -529.269659461626     t=       19.0
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu       1600 E=     -532.6243376747 steps=   18 RMS= 0.47047E-02                               t=       19.0
Qu       1601 E=     -530.9235848820 steps=   23 RMS= 0.62611E-02                               t=       19.0
Qu       1602 E=     -528.7413200059 steps=   24 RMS= 0.56202E-02                               t=       19.0
symmetry> number of core atoms=      19 core symmetry T    after     1602 quenches
 Qu       1603 E=    -522.945988328717     steps=  191 RMS= 0.58336E-02 Markov E=    -532.624337674665     t=       19.0
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu       1604 E=     -528.7029666962 steps=   20 RMS= 0.58197E-02                               t=       19.0
Qu       1605 E=     -528.7028883153 steps=   18 RMS= 0.69693E-02                               t=       19.0
Qu       1606 E=     -528.6522776797 steps=   19 RMS= 0.43325E-02                               t=       19.0
symmetry> number of core atoms=      19 core symmetry T    after     1606 quenches
 Qu       1607 E=    -523.677821781313     steps=  108 RMS= 0.66649E-02 Markov E=    -532.624337674665     t=       19.0
 Qu       1608 E=    -526.230184609920     steps=  197 RMS= 0.61726E-02 Markov E=    -532.624337674665     t=       19.0
 Qu       1609 E=    -532.137088153334     steps=  182 RMS= 0.44174E-02 Markov E=    -532.624337674665     t=       19.0
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     1
Qu       1610 E=     -536.2910600755 steps=   69 RMS= 0.63575E-02                               t=       19.0
Qu       1611 E=     -533.5056008244 steps=   21 RMS= 0.64444E-02                               t=       19.0
Qu       1612 E=     -530.7068008682 steps=   24 RMS= 0.39797E-02                               t=       19.0
symmetry> number of core atoms=      19 core symmetry T d  after     1612 quenches
 Qu       1613 E=    -535.673253650281     steps=  115 RMS= 0.49792E-02 Markov E=    -536.291060075548     t=       19.0
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    19 was     1
Qu       1614 E=     -533.9506304085 steps=   68 RMS= 0.58879E-02                               t=       19.0
Qu       1615 E=     -537.0846934658 steps=   19 RMS= 0.61870E-02                               t=       19.0
Qu       1616 E=     -535.8888315610 steps=   19 RMS= 0.64726E-02                               t=       19.0
symmetry> number of core atoms=      21 core symmetry C2v  after     1616 quenches
 Qu       1617 E=    -526.305453776786     steps=  123 RMS= 0.56451E-02 Markov E=    -537.084693465798     t=       19.0
symmetry> initialising origin for     21 atoms
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    20 was     1
Qu       1618 E=     -535.3198533064 steps=   73 RMS= 0.62159E-02                               t=       19.0
Qu       1619 E=     -537.0546573119 steps=   19 RMS= 0.47593E-02                               t=       19.0
Qu       1620 E=     -535.8889071216 steps=   18 RMS= 0.52226E-02                               t=       19.0
symmetry> number of core atoms=      19 core symmetry T d  after     1620 quenches
 Qu       1621 E=    -528.488652777151     steps=  120 RMS= 0.48076E-02 Markov E=    -537.084693465798     t=       19.1
 Qu       1622 E=    -535.077493511015     steps=  188 RMS= 0.63103E-02 Markov E=    -537.084693465798     t=       19.1
 Qu       1623 E=    -534.079486818124     steps=  246 RMS= 0.46149E-02 Markov E=    -537.084693465798     t=       19.1
 Qu       1624 E=    -532.906422633664     steps=  136 RMS= 0.59476E-02 Markov E=    -537.084693465798     t=       19.1
 Qu       1625 E=    -532.301306797130     steps=  270 RMS= 0.58645E-02 Markov E=    -537.084693465798     t=       19.1
 Qu       1626 E=    -531.416906420873     steps=  144 RMS= 0.46922E-02 Markov E=    -537.084693465798     t=       19.1
 Qu       1627 E=    -528.429765108385     steps=  184 RMS= 0.51941E-02 Markov E=    -537.084693465798     t=       19.1
newres> Moving current best minimum to position      6 in the AVOID list E=    -537.0846935    
newres> Energy has not improved since step     1007 - reseeding
newres> Parallel run      1 has the highest energy      -537.0846934658
newres> Full reseeding
 Qu       1628 E=    -513.639591748551     steps=  376 RMS= 0.66451E-02 Markov E=    -513.467187171175     t=       19.2
 Qu       1629 E=    -517.355709138377     steps=  391 RMS= 0.57968E-02 Markov E=    -513.639591748551     t=       19.2
 Qu       1630 E=    -527.124654254313     steps=  453 RMS= 0.67961E-02 Markov E=    -517.355709138377     t=       19.2
symmetry> symmetry analysis for point group D2h number of generators=   7
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1631 E=     -526.3574540158 steps=   97 RMS= 0.47039E-02                               t=       19.2
Qu       1632 E=     -526.1960340099 steps=   92 RMS= 0.59123E-02                               t=       19.2
Qu       1633 E=     -526.1302420586 steps=   87 RMS= 0.65890E-02                               t=       19.3
symmetry> number of core atoms=       4 core symmetry D2h  after     1633 quenches
 Qu       1634 E=    -522.182707047104     steps=  311 RMS= 0.67655E-02 Markov E=    -527.124654254313     t=       19.3
 Qu       1635 E=    -521.355591003544     steps=  217 RMS= 0.62274E-02 Markov E=    -527.124654254313     t=       19.3
 Qu       1636 E=    -519.980249495364     steps=  257 RMS= 0.64430E-02 Markov E=    -527.124654254313     t=       19.3
 Qu       1637 E=    -521.469656364130     steps=  319 RMS= 0.56887E-02 Markov E=    -527.124654254313     t=       19.3
 Qu       1638 E=    -516.588731305674     steps=  357 RMS= 0.69573E-02 Markov E=    -527.124654254313     t=       19.3
 Qu       1639 E=    -519.064421221727     steps=  251 RMS= 0.66586E-02 Markov E=    -527.124654254313     t=       19.4
 Qu       1640 E=    -521.638533175116     steps=  173 RMS= 0.66364E-02 Markov E=    -527.124654254313     t=       19.4
newres> Moving current best minimum to position      7 in the AVOID list E=    -527.1246543    
newres> Energy has not improved since step     1017 - reseeding
newres> Parallel run      1 has the highest energy      -527.1246542543
newres> Full reseeding
 Qu       1641 E=    -513.067415724901     steps=  274 RMS= 0.53804E-02 Markov E=    -510.554016326807     t=       19.4
 Qu       1642 E=    -515.951383130622     steps=  510 RMS= 0.55967E-02 Markov E=    -513.067415724901     t=       19.4
 Qu       1643 E=    -511.694512767996     steps=  226 RMS= 0.62191E-02 Markov E=    -515.951383130622     t=       19.4
 Qu       1644 E=    -520.440564658211     steps=  286 RMS= 0.63659E-02 Markov E=    -515.951383130622     t=       19.5
 Qu       1645 E=    -520.700870785264     steps=  200 RMS= 0.59474E-02 Markov E=    -520.440564658211     t=       19.5
 Qu       1646 E=    -521.471083965769     steps=  231 RMS= 0.69658E-02 Markov E=    -520.700870785264     t=       19.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu       1647 E=     -525.1952869801 steps=   72 RMS= 0.68145E-02                               t=       19.5
Qu       1648 E=     -525.9958835696 steps=   78 RMS= 0.67606E-02                               t=       19.5
Qu       1649 E=     -523.2201835389 steps=   77 RMS= 0.63628E-02                               t=       19.5
symmetry> number of core atoms=       7 core symmetry C s  after     1649 quenches
 Qu       1650 E=    -528.360568170611     steps=  190 RMS= 0.58678E-02 Markov E=    -525.995883569594     t=       19.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu       1651 E=     -530.8593237006 steps=   87 RMS= 0.55144E-02                               t=       19.5
Qu       1652 E=     -529.7471563902 steps=   90 RMS= 0.64229E-02                               t=       19.5
Qu       1653 E=     -532.2579727177 steps=  131 RMS= 0.61653E-02                               t=       19.5
symmetry> number of core atoms=      15 core symmetry C s  after     1653 quenches
 Qu       1654 E=    -530.594689919474     steps=  178 RMS= 0.69955E-02 Markov E=    -532.257972717689     t=       19.5
symmetry> initialising origin for     15 atoms
symmetry> symmetry analysis for point group I h number of generators=   6
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1655 E=     -531.7833108849 steps=   87 RMS= 0.60137E-02                               t=       19.6
Qu       1656 E=     -533.1907027627 steps=   31 RMS= 0.52581E-02                               t=       19.6
Qu       1657 E=     -534.7520869176 steps=   30 RMS= 0.66107E-02                               t=       19.6
symmetry> number of core atoms=      43 core symmetry I h  after     1657 quenches
 Qu       1658 E=    -534.864441018204     steps=  136 RMS= 0.63286E-02 Markov E=    -534.752086917627     t=       19.6
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
Qu       1659 E=     -533.5710621683 steps=   32 RMS= 0.50644E-02                               t=       19.6
Qu       1660 E=     -517.9534587903 steps=   41 RMS= 0.46659E-02                               t=       19.6
Qu       1661 E=     -527.5296205283 steps=   34 RMS= 0.57456E-02                               t=       19.6
symmetry> number of core atoms=      13 core symmetry I    after     1661 quenches
 Qu       1662 E=    -520.555574610389     steps=  161 RMS= 0.55746E-02 Markov E=    -534.864441018204     t=       19.6
 Qu       1663 E=    -532.234823381776     steps=  145 RMS= 0.55833E-02 Markov E=    -534.864441018204     t=       19.6
 Qu       1664 E=    -532.438197845181     steps=  171 RMS= 0.68277E-02 Markov E=    -534.864441018204     t=       19.6
 Qu       1665 E=    -521.714312308523     steps=  380 RMS= 0.65536E-02 Markov E=    -534.864441018204     t=       19.6
 Qu       1666 E=    -530.985040031591     steps=  184 RMS= 0.59460E-02 Markov E=    -534.864441018204     t=       19.6
 Qu       1667 E=    -528.844840850519     steps=  148 RMS= 0.69386E-02 Markov E=    -534.864441018204     t=       19.7
 Qu       1668 E=    -531.693681160310     steps=  157 RMS= 0.55962E-02 Markov E=    -534.864441018204     t=       19.7
newres> Moving current best minimum to position      8 in the AVOID list E=    -534.8644410    
newres> Energy has not improved since step     1033 - reseeding
newres> Parallel run      1 has the highest energy      -534.8644410182
newres> Full reseeding
 Qu       1669 E=    -514.032238054876     steps=  228 RMS= 0.50992E-02 Markov E=    -509.611339241253     t=       19.7
 Qu       1670 E=    -513.619526804416     steps=  179 RMS= 0.60167E-02 Markov E=    -514.032238054876     t=       19.7
 Qu       1671 E=    -519.145422527276     steps=  408 RMS= 0.67912E-02 Markov E=    -514.032238054876     t=       19.7
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1672 E=     -522.3926767019 steps=  105 RMS= 0.46294E-02                               t=       19.7
Qu       1673 E=     -521.9634478753 steps=  221 RMS= 0.65040E-02                               t=       19.8
Qu       1674 E=     -520.7810907580 steps=   76 RMS= 0.65798E-02                               t=       19.8
symmetry> number of core atoms=       5 core symmetry C s  after     1674 quenches
 Qu       1675 E=    -521.468198548744     steps=  225 RMS= 0.51007E-02 Markov E=    -522.392676701920     t=       19.8
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1676 E=     -520.0266976822 steps=   76 RMS= 0.62743E-02                               t=       19.8
Qu       1677 E=     -517.4420600650 steps=  120 RMS= 0.52928E-02                               t=       19.8
Qu       1678 E=     -519.5739171754 steps=   64 RMS= 0.41077E-02                               t=       19.8
symmetry> number of core atoms=       4 core symmetry T d  after     1678 quenches
 Qu       1679 E=    -518.650978987186     steps=  197 RMS= 0.53639E-02 Markov E=    -522.392676701920     t=       19.8
 Qu       1680 E=    -518.968385287748     steps=  170 RMS= 0.56369E-02 Markov E=    -522.392676701920     t=       19.8
 Qu       1681 E=    -518.312325714232     steps=  393 RMS= 0.62744E-02 Markov E=    -522.392676701920     t=       19.8
 Qu       1682 E=    -519.605682064720     steps=  202 RMS= 0.63644E-02 Markov E=    -522.392676701920     t=       19.8
 Qu       1683 E=    -517.832282457924     steps=  227 RMS= 0.67870E-02 Markov E=    -522.392676701920     t=       19.9
 Qu       1684 E=    -520.502212304384     steps=  217 RMS= 0.68537E-02 Markov E=    -522.392676701920     t=       19.9
Acceptance ratio for previous     50 steps=  0.2727  FAC=  1.0500
 Qu       1685 E=    -514.463026160961     steps=  201 RMS= 0.56319E-02 Markov E=    -522.392676701920     t=       19.9
newres> Moving current best minimum to position      9 in the AVOID list E=    -522.3926767    
newres> Energy has not improved since step     1044 - reseeding
newres> Parallel run      1 has the highest energy      -522.3926767019
newres> Full reseeding
 Qu       1686 E=    -520.346575277772     steps=  217 RMS= 0.66765E-02 Markov E=    -512.785784919832     t=       19.9
 Qu       1687 E=    -517.158500841055     steps=  278 RMS= 0.69712E-02 Markov E=    -520.346575277772     t=       19.9
 Qu       1688 E=    -515.782748397209     steps=  188 RMS= 0.62929E-02 Markov E=    -520.346575277772     t=       19.9
 Qu       1689 E=    -514.357331258457     steps=  207 RMS= 0.60109E-02 Markov E=    -520.346575277772     t=       20.0
 Qu       1690 E=    -528.761863809666     steps=  324 RMS= 0.47255E-02 Markov E=    -520.346575277772     t=       20.0
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1691 E=     -529.6931411735 steps=   78 RMS= 0.54819E-02                               t=       20.0
Qu       1692 E=     -530.1770762401 steps=   64 RMS= 0.66360E-02                               t=       20.0
Qu       1693 E=     -528.9170752981 steps=  131 RMS= 0.52907E-02                               t=       20.0
symmetry> number of core atoms=       4 core symmetry T d  after     1693 quenches
 Qu       1694 E=    -529.446367825633     steps=  137 RMS= 0.62894E-02 Markov E=    -530.177076240099     t=       20.0
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1695 E=     -530.1768671455 steps=   52 RMS= 0.67736E-02                               t=       20.0
symmetry> number of core atoms=       6 core symmetry C2v  after     1695 quenches
 Qu       1696 E=    -529.274174628654     steps=  158 RMS= 0.45798E-02 Markov E=    -530.177076240099     t=       20.0
symmetry> symmetry analysis for point group T h number of generators=  15
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu       1697 E=     -537.8536440944 steps=   20 RMS= 0.64131E-02                               t=       20.0
Qu       1698 E=     -534.5243550742 steps=   21 RMS= 0.39612E-02                               t=       20.0
Qu       1699 E=     -532.4362701406 steps=   20 RMS= 0.51878E-02                               t=       20.0
symmetry> number of core atoms=       6 core symmetry T h  after     1699 quenches
 Qu       1700 E=    -534.088028784029     steps=  198 RMS= 0.60137E-02 Markov E=    -537.853644094400     t=       20.0
symmetry> symmetry analysis for point group T h number of generators=  15
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
Qu       1701 E=     -536.2683136833 steps=   20 RMS= 0.63979E-02                               t=       20.0
Qu       1702 E=     -536.8423475259 steps=   20 RMS= 0.68630E-02                               t=       20.0
symmetry> number of core atoms=       6 core symmetry T h  after     1702 quenches
 Qu       1703 E=    -537.476386476396     steps=   79 RMS= 0.67260E-02 Markov E=    -537.853644094400     t=       20.0
symmetry> symmetry analysis for point group T h number of generators=  15
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
Qu       1704 E=     -536.2683150218 steps=   20 RMS= 0.68969E-02                               t=       20.0
Qu       1705 E=     -536.8424654586 steps=   23 RMS= 0.45362E-02                               t=       20.0
Qu       1706 E=     -533.3510395312 steps=   26 RMS= 0.40074E-02                               t=       20.0
symmetry> number of core atoms=       6 core symmetry T h  after     1706 quenches
 Qu       1707 E=    -538.034974973693     steps=   96 RMS= 0.69375E-02 Markov E=    -537.476386476396     t=       20.1
symmetry> symmetry analysis for point group T h number of generators=  15
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
Qu       1708 E=     -536.8424143675 steps=   20 RMS= 0.62188E-02                               t=       20.1
symmetry> number of core atoms=       6 core symmetry T h  after     1708 quenches
 Qu       1709 E=    -535.715202862728     steps=   54 RMS= 0.57511E-02 Markov E=    -538.034974973693     t=       20.1
 Qu       1710 E=    -538.035085646496     steps=   57 RMS= 0.33083E-02 Markov E=    -538.034974973693     t=       20.1
 Qu       1711 E=    -538.035037890712     steps=   97 RMS= 0.53286E-02 Markov E=    -538.035085646496     t=       20.1
 Qu       1712 E=    -535.871250247750     steps=   64 RMS= 0.40956E-02 Markov E=    -538.035037890712     t=       20.1
 Qu       1713 E=    -538.035021772656     steps=   72 RMS= 0.51561E-02 Markov E=    -538.035037890712     t=       20.1
 Qu       1714 E=    -535.733414645832     steps=   74 RMS= 0.59668E-02 Markov E=    -538.035021772656     t=       20.1
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu       1715 E=     -535.8779348231 steps=  181 RMS= 0.51409E-02                               t=       20.1
Qu       1716 E=     -521.4095159533 steps=  137 RMS= 0.64459E-02                               t=       20.1
Qu       1717 E=     -535.3040394229 steps=  109 RMS= 0.60507E-02                               t=       20.1
symmetry> number of core atoms=       6 core symmetry C2v  after     1717 quenches
newres> Moving current best minimum to position     10 in the AVOID list E=    -538.0350856    
newres> Energy has not improved since step     1061 - reseeding
newres> Parallel run      1 has the highest energy      -538.0350856465
newres> Full reseeding
 Qu       1718 E=    -521.864514571408     steps=  276 RMS= 0.64429E-02 Markov E=    -514.729580612812     t=       20.1
 Qu       1719 E=    -519.357298857041     steps=  353 RMS= 0.65702E-02 Markov E=    -521.864514571408     t=       20.2
 Qu       1720 E=    -519.020510882214     steps=  307 RMS= 0.61420E-02 Markov E=    -521.864514571408     t=       20.2
 Qu       1721 E=    -520.656212875110     steps=  282 RMS= 0.67804E-02 Markov E=    -521.864514571408     t=       20.2
 Qu       1722 E=    -512.589037155612     steps=  210 RMS= 0.48138E-02 Markov E=    -521.864514571408     t=       20.2
 Qu       1723 E=    -514.709007832131     steps=  192 RMS= 0.64409E-02 Markov E=    -521.864514571408     t=       20.2
 Qu       1724 E=    -526.981466620574     steps=  272 RMS= 0.54955E-02 Markov E=    -521.864514571408     t=       20.2
 Qu       1725 E=    -516.221948819226     steps=  350 RMS= 0.60934E-02 Markov E=    -526.981466620574     t=       20.3
 Qu       1726 E=    -523.103991148662     steps=  422 RMS= 0.67443E-02 Markov E=    -526.981466620574     t=       20.3
 Qu       1727 E=    -516.856718778431     steps=  299 RMS= 0.62725E-02 Markov E=    -526.981466620574     t=       20.3
 Qu       1728 E=    -518.368747474706     steps=  266 RMS= 0.66225E-02 Markov E=    -526.981466620574     t=       20.3
 Qu       1729 E=    -517.714276171984     steps=  317 RMS= 0.66231E-02 Markov E=    -526.981466620574     t=       20.3
 Qu       1730 E=    -526.885196779386     steps=  201 RMS= 0.65077E-02 Markov E=    -526.981466620574     t=       20.4
 Qu       1731 E=    -522.826840905219     steps=  345 RMS= 0.65628E-02 Markov E=    -526.885196779386     t=       20.4
newres> Moving current best minimum to position      1 in the AVOID list E=    -526.9814666    
newres> Energy has not improved since step     1074 - reseeding
newres> Parallel run      1 has the highest energy      -526.9814666206
newres> Full reseeding
 Qu       1732 E=    -519.638730483830     steps=  350 RMS= 0.67069E-02 Markov E=    -503.585944160163     t=       20.4
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1733 E=     -522.1988213225 steps=  132 RMS= 0.68908E-02                               t=       20.4
Qu       1734 E=     -521.2775224343 steps=   80 RMS= 0.67602E-02                               t=       20.4
Qu       1735 E=     -517.8375594608 steps=   87 RMS= 0.68530E-02                               t=       20.4
symmetry> number of core atoms=      15 core symmetry C s  after     1735 quenches
 Qu       1736 E=    -525.358028765274     steps=  222 RMS= 0.50832E-02 Markov E=    -522.198821322532     t=       20.4
symmetry> initialising origin for     15 atoms
 Qu       1737 E=    -521.061345935235     steps=  325 RMS= 0.63649E-02 Markov E=    -525.358028765274     t=       20.5
 Qu       1738 E=    -515.670870602560     steps=  193 RMS= 0.67813E-02 Markov E=    -525.358028765274     t=       20.5
 Qu       1739 E=    -519.737376461954     steps=  296 RMS= 0.53154E-02 Markov E=    -525.358028765274     t=       20.5
 Qu       1740 E=    -516.826425686386     steps=  189 RMS= 0.69039E-02 Markov E=    -525.358028765274     t=       20.5
 Qu       1741 E=    -526.339306989915     steps=  198 RMS= 0.55980E-02 Markov E=    -525.358028765274     t=       20.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1742 E=     -526.4183714182 steps=   44 RMS= 0.61150E-02                               t=       20.5
Qu       1743 E=     -527.6627373820 steps=   43 RMS= 0.68588E-02                               t=       20.5
Qu       1744 E=     -525.2719565254 steps=   41 RMS= 0.69199E-02                               t=       20.5
symmetry> number of core atoms=      13 core symmetry C s  after     1744 quenches
 Qu       1745 E=    -525.347961329529     steps=  275 RMS= 0.50785E-02 Markov E=    -527.662737382023     t=       20.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1746 E=    -527.662786126919     steps=   59 RMS= 0.59349E-02 Markov E=    -527.662737382023     t=       20.5
 Qu       1747 E=    -528.536015542228     steps=   50 RMS= 0.42926E-02 Markov E=    -527.662786126919     t=       20.5
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1748 E=    -527.171257330251     steps=   74 RMS= 0.69717E-02 Markov E=    -528.536015542228     t=       20.6
 Qu       1749 E=    -524.315855501799     steps=   70 RMS= 0.67685E-02 Markov E=    -528.536015542228     t=       20.6
 Qu       1750 E=    -528.928163228670     steps=   58 RMS= 0.67644E-02 Markov E=    -528.536015542228     t=       20.6
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1751 E=    -528.345590288407     steps=   67 RMS= 0.67257E-02 Markov E=    -528.928163228670     t=       20.6
 Qu       1752 E=    -525.117245952581     steps=   62 RMS= 0.57169E-02 Markov E=    -528.928163228670     t=       20.6
 Qu       1753 E=    -528.345586802917     steps=   91 RMS= 0.69916E-02 Markov E=    -528.928163228670     t=       20.6
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1754 E=    -528.345748970274     steps=   55 RMS= 0.57089E-02 Markov E=    -528.345586802917     t=       20.6
 Qu       1755 E=    -525.514828674192     steps=  106 RMS= 0.65815E-02 Markov E=    -528.345748970274     t=       20.6
 Qu       1756 E=    -528.536000277039     steps=   69 RMS= 0.69667E-02 Markov E=    -528.345748970274     t=       20.6
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1757 E=    -524.368363610936     steps=   60 RMS= 0.66837E-02 Markov E=    -528.536000277039     t=       20.6
newres> Moving current best minimum to position      2 in the AVOID list E=    -528.9281632    
newres> Energy has not improved since step     1094 - reseeding
newres> Parallel run      1 has the highest energy      -528.9281632287
newres> Full reseeding
 Qu       1758 E=    -518.938761148785     steps=  264 RMS= 0.59021E-02 Markov E=    -505.336049111696     t=       20.6
 Qu       1759 E=    -518.587198390460     steps=  321 RMS= 0.48798E-02 Markov E=    -518.938761148785     t=       20.6
 Qu       1760 E=    -518.245091857270     steps=  183 RMS= 0.56557E-02 Markov E=    -518.938761148785     t=       20.7
 Qu       1761 E=    -520.640398925794     steps=  311 RMS= 0.55376E-02 Markov E=    -518.245091857270     t=       20.7
 Qu       1762 E=    -519.245185971302     steps=  298 RMS= 0.67882E-02 Markov E=    -520.640398925794     t=       20.7
 Qu       1763 E=    -521.366971390429     steps=  296 RMS= 0.64811E-02 Markov E=    -520.640398925794     t=       20.7
symmetry> symmetry analysis for point group D2 number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     3
Qu       1764 E=     -513.9339789738 steps=  143 RMS= 0.60752E-02                               t=       20.7
Qu       1765 E=     -514.9952942322 steps=  156 RMS= 0.69294E-02                               t=       20.7
Qu       1766 E=     -515.5560295882 steps=  278 RMS= 0.65167E-02                               t=       20.7
symmetry> number of core atoms=       5 core symmetry D2   after     1766 quenches
 Qu       1767 E=    -516.802629498808     steps=  359 RMS= 0.57208E-02 Markov E=    -521.366971390429     t=       20.8
 Qu       1768 E=    -516.813825122596     steps=  355 RMS= 0.50139E-02 Markov E=    -521.366971390429     t=       20.8
 Qu       1769 E=    -517.452014061416     steps=  277 RMS= 0.69980E-02 Markov E=    -521.366971390429     t=       20.8
 Qu       1770 E=    -519.573418241830     steps=  333 RMS= 0.68880E-02 Markov E=    -521.366971390429     t=       20.8
 Qu       1771 E=    -534.777919326939     steps=  313 RMS= 0.54734E-02 Markov E=    -521.366971390429     t=       20.8
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     5
symmetry> no possibilities with complete orbits filled, number in core=      58
symmetry> number of core atoms=      13 core symmetry T    after     1771 quenches
 Qu       1772 E=    -521.756126510847     steps=  198 RMS= 0.65327E-02 Markov E=    -534.777919326939     t=       20.8
 Qu       1773 E=    -527.905352524482     steps=  157 RMS= 0.50961E-02 Markov E=    -534.777919326939     t=       20.9
 Qu       1774 E=    -535.496223796527     steps=   83 RMS= 0.61762E-02 Markov E=    -534.777919326939     t=       20.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     5
symmetry> no possibilities with complete orbits filled, number in core=      58
symmetry> number of core atoms=      19 core symmetry T    after     1774 quenches
 Qu       1775 E=    -535.063714424352     steps=  119 RMS= 0.50196E-02 Markov E=    -535.496223796527     t=       20.9
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu       1776 E=     -532.5554981685 steps=   23 RMS= 0.57141E-02                               t=       20.9
Qu       1777 E=     -532.4056726539 steps=   24 RMS= 0.53777E-02                               t=       20.9
Qu       1778 E=     -532.3878042021 steps=   24 RMS= 0.54245E-02                               t=       20.9
symmetry> number of core atoms=      13 core symmetry T    after     1778 quenches
 Qu       1779 E=    -534.009407337975     steps=  120 RMS= 0.65160E-02 Markov E=    -535.063714424352     t=       20.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1780 E=     -530.1546651834 steps=   24 RMS= 0.55089E-02                               t=       20.9
Qu       1781 E=     -527.7826960601 steps=   28 RMS= 0.59952E-02                               t=       20.9
Qu       1782 E=     -532.5554600361 steps=   24 RMS= 0.65768E-02                               t=       20.9
symmetry> number of core atoms=      13 core symmetry T    after     1782 quenches
 Qu       1783 E=    -530.598934986151     steps=  137 RMS= 0.65866E-02 Markov E=    -534.009407337975     t=       20.9
 Qu       1784 E=    -532.531250533426     steps=  151 RMS= 0.56563E-02 Markov E=    -534.009407337975     t=       20.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu       1785 E=     -528.9285121724 steps=   23 RMS= 0.55036E-02                               t=       20.9
Qu       1786 E=     -526.5542630548 steps=   25 RMS= 0.57092E-02                               t=       20.9
Qu       1787 E=     -528.9974806788 steps=   25 RMS= 0.46500E-02                               t=       20.9
symmetry> number of core atoms=      13 core symmetry T    after     1787 quenches
 Qu       1788 E=    -530.143268720138     steps=  116 RMS= 0.54373E-02 Markov E=    -532.531250533426     t=       20.9
 Qu       1789 E=    -529.062268045977     steps=  140 RMS= 0.51340E-02 Markov E=    -532.531250533426     t=       20.9
 Qu       1790 E=    -534.536732941109     steps=  251 RMS= 0.61944E-02 Markov E=    -532.531250533426     t=       20.9
newres> Moving current best minimum to position      3 in the AVOID list E=    -535.4962238    
newres> Energy has not improved since step     1115 - reseeding
newres> Parallel run      1 has the highest energy      -535.4962237965
newres> Full reseeding
 Qu       1791 E=    -508.585415323656     steps=  268 RMS= 0.52545E-02 Markov E=    -508.512842812246     t=       21.0
symmetry> symmetry analysis for point group T d number of generators=   4
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     5
Qu       1792 E=     -518.2138568175 steps=  172 RMS= 0.68417E-02                               t=       21.0
Qu       1793 E=     -515.2301143093 steps=  165 RMS= 0.62275E-02                               t=       21.0
Qu       1794 E=     -518.7722870540 steps=  316 RMS= 0.59018E-02                               t=       21.0
symmetry> number of core atoms=       4 core symmetry T d  after     1794 quenches
 Qu       1795 E=    -520.754190158362     steps=  320 RMS= 0.47876E-02 Markov E=    -518.772287053962     t=       21.1
 Qu       1796 E=    -519.569372841763     steps=  403 RMS= 0.65440E-02 Markov E=    -520.754190158362     t=       21.1
 Qu       1797 E=    -517.309885177622     steps=  227 RMS= 0.54969E-02 Markov E=    -519.569372841763     t=       21.1
 Qu       1798 E=    -519.835377341924     steps=  516 RMS= 0.67705E-02 Markov E=    -517.309885177622     t=       21.1
 Qu       1799 E=    -517.716637030998     steps=  209 RMS= 0.57537E-02 Markov E=    -519.835377341924     t=       21.1
 Qu       1800 E=    -515.161322530302     steps=  301 RMS= 0.69790E-02 Markov E=    -519.835377341924     t=       21.2
 Qu       1801 E=    -516.399029210272     steps=  203 RMS= 0.57914E-02 Markov E=    -519.835377341924     t=       21.2
 Qu       1802 E=    -516.910318646598     steps=  277 RMS= 0.49226E-02 Markov E=    -519.835377341924     t=       21.2
newres> Moving current best minimum to position      4 in the AVOID list E=    -520.7541902    
newres> Energy has not improved since step     1124 - reseeding
newres> Parallel run      1 has the highest energy      -520.7541901584
newres> Full reseeding
 Qu       1803 E=    -516.856112793706     steps=  314 RMS= 0.67882E-02 Markov E=    -511.189235469575     t=       21.2
 Qu       1804 E=    -514.278055528913     steps=  216 RMS= 0.68785E-02 Markov E=    -516.856112793706     t=       21.2
 Qu       1805 E=    -514.828301532690     steps=  224 RMS= 0.64732E-02 Markov E=    -516.856112793706     t=       21.3
 Qu       1806 E=    -520.353923120860     steps=  258 RMS= 0.67870E-02 Markov E=    -516.856112793706     t=       21.3
 Qu       1807 E=    -528.501252169857     steps=  177 RMS= 0.51869E-02 Markov E=    -520.353923120860     t=       21.3
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu       1808 E=     -532.1078257652 steps=   52 RMS= 0.52752E-02                               t=       21.3
Qu       1809 E=     -529.5413336482 steps=   55 RMS= 0.56976E-02                               t=       21.3
Qu       1810 E=     -530.2804621076 steps=   62 RMS= 0.41508E-02                               t=       21.3
symmetry> number of core atoms=      17 core symmetry D5h  after     1810 quenches
 Qu       1811 E=    -530.467788594957     steps=   91 RMS= 0.51123E-02 Markov E=    -532.107825765197     t=       21.3
symmetry> initialising origin for     17 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu       1812 E=     -534.0423864767 steps=   21 RMS= 0.47162E-02                               t=       21.3
Qu       1813 E=     -536.3462010720 steps=   25 RMS= 0.63855E-02                               t=       21.3
Qu       1814 E=     -535.8892998069 steps=   26 RMS= 0.54871E-02                               t=       21.3
symmetry> number of core atoms=      49 core symmetry D5h  after     1814 quenches
 Qu       1815 E=    -535.138438178477     steps=   92 RMS= 0.62292E-02 Markov E=    -536.346201072033     t=       21.3
symmetry> initialising origin for     49 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu       1816 E=     -540.3533161565 steps=   14 RMS= 0.57276E-02                               t=       21.3
Qu       1817 E=     -540.3533019030 steps=   14 RMS= 0.66946E-02                               t=       21.3
Qu       1818 E=     -540.1861513419 steps=   14 RMS= 0.51811E-02                               t=       21.3
symmetry> number of core atoms=      29 core symmetry D5h  after     1818 quenches
 Qu       1819 E=    -536.345831128840     steps=  111 RMS= 0.45433E-02 Markov E=    -540.353316156513     t=       21.3
symmetry> initialising origin for     29 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was    18
Qu       1820 E=     -541.4022175420 steps=   15 RMS= 0.67783E-02                               t=       21.3
symmetry> after adding the remaining     1 non-identity elements there are    19 in total
symmetry> no possibilities with complete orbits filled, number in core=      89
symmetry> number of core atoms=      69 core symmetry D5h  after     1820 quenches
 Qu       1821 E=    -539.223383035108     steps=   56 RMS= 0.68885E-02 Markov E=    -541.402217541969     t=       21.3
symmetry> initialising origin for     69 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was    19
Qu       1822 E=     -541.4022703971 steps=   19 RMS= 0.63023E-02                               t=       21.3
symmetry> no possibilities with complete orbits filled, number in core=      79
symmetry> number of core atoms=      79 core symmetry D5h  after     1822 quenches
 Qu       1823 E=    -539.128159935684     steps=   49 RMS= 0.49006E-02 Markov E=    -541.402217541969     t=       21.3
 Qu       1824 E=    -539.070901047043     steps=   52 RMS= 0.64268E-02 Markov E=    -541.402217541969     t=       21.3
 Qu       1825 E=    -540.767527993335     steps=   88 RMS= 0.42982E-02 Markov E=    -541.402217541969     t=       21.3
 Qu       1826 E=    -539.126016855200     steps=   75 RMS= 0.59545E-02 Markov E=    -541.402217541969     t=       21.3
 Qu       1827 E=    -539.669821728575     steps=   88 RMS= 0.69607E-02 Markov E=    -541.402217541969     t=       21.3
 Qu       1828 E=    -540.767506802169     steps=  114 RMS= 0.57079E-02 Markov E=    -541.402217541969     t=       21.3
symmetry> initialising origin for     79 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     1
Qu       1829 E=     -541.4023331692 steps=   19 RMS= 0.49723E-02                               t=       21.4
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      79 core symmetry D5h  after     1829 quenches
newres> Moving current best minimum to position      5 in the AVOID list E=    -541.4023332    
newres> Energy has not improved since step     1140 - reseeding
newres> Parallel run      1 has the highest energy      -541.4023331692
newres> Full reseeding
 Qu       1830 E=    -514.701870250545     steps=  231 RMS= 0.41822E-02 Markov E=    -509.636198551632     t=       21.4
 Qu       1831 E=    -516.571652093260     steps=  314 RMS= 0.63927E-02 Markov E=    -514.701870250545     t=       21.4
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    11
Qu       1832 E=     -519.1926840074 steps=  188 RMS= 0.69183E-02                               t=       21.4
Qu       1833 E=     -526.8844272627 steps=  485 RMS= 0.66071E-02                               t=       21.5
Qu       1834 E=     -519.7820801565 steps=  248 RMS= 0.58688E-02                               t=       21.5
symmetry> number of core atoms=       4 core symmetry T    after     1834 quenches
 Qu       1835 E=    -530.243548147119     steps=  275 RMS= 0.68531E-02 Markov E=    -526.884427262725     t=       21.5
symmetry> symmetry analysis for point group T number of generators=   1
symmetry> using point group of order     3 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
Qu       1836 E=     -534.4796890519 steps=   49 RMS= 0.69468E-02                               t=       21.5
Qu       1837 E=     -535.7374551752 steps=   51 RMS= 0.59118E-02                               t=       21.5
Qu       1838 E=     -532.4082571450 steps=   51 RMS= 0.65484E-02                               t=       21.5
symmetry> number of core atoms=       4 core symmetry T    after     1838 quenches
 Qu       1839 E=    -519.073286898434     steps=  350 RMS= 0.58482E-02 Markov E=    -535.737455175172     t=       21.5
Acceptance ratio for previous     50 steps=  0.7500  FAC=  1.0500
symmetry> symmetry analysis for point group T d number of generators=   5
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     3
Qu       1840 E=     -529.6825921521 steps=   61 RMS= 0.62201E-02                               t=       21.5
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
Qu       1841 E=     -534.4797632738 steps=   28 RMS= 0.60804E-02                               t=       21.5
Qu       1842 E=     -532.2019551997 steps=   29 RMS= 0.58116E-02                               t=       21.5
symmetry> number of core atoms=       4 core symmetry T d  after     1842 quenches
 Qu       1843 E=    -530.047395089405     steps=   81 RMS= 0.68219E-02 Markov E=    -535.737455175172     t=       21.5
 Qu       1844 E=    -532.433007160412     steps=  104 RMS= 0.68572E-02 Markov E=    -535.737455175172     t=       21.5
 Qu       1845 E=    -535.315894139249     steps=   91 RMS= 0.63355E-02 Markov E=    -535.737455175172     t=       21.5
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     1
Qu       1846 E=     -530.3510469186 steps=   50 RMS= 0.54379E-02                               t=       21.5
Qu       1847 E=     -534.4331402520 steps=   29 RMS= 0.55753E-02                               t=       21.6
Qu       1848 E=     -533.8344210768 steps=   29 RMS= 0.65393E-02                               t=       21.6
symmetry> number of core atoms=       4 core symmetry T d  after     1848 quenches
 Qu       1849 E=    -521.286965078888     steps=  194 RMS= 0.57026E-02 Markov E=    -535.315894139249     t=       21.6
 Qu       1850 E=    -529.018632424489     steps=  319 RMS= 0.69340E-02 Markov E=    -535.315894139249     t=       21.6
 Qu       1851 E=    -534.901001047695     steps=  196 RMS= 0.43490E-02 Markov E=    -535.315894139249     t=       21.6
 Qu       1852 E=    -525.147839625594     steps=  287 RMS= 0.66534E-02 Markov E=    -535.315894139249     t=       21.6
newres> Moving current best minimum to position      6 in the AVOID list E=    -535.7374552    
newres> Energy has not improved since step     1150 - reseeding
newres> Parallel run      1 has the highest energy      -535.7374551752
newres> Full reseeding
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu       1853 E=    -512.555165096704     steps=  315 RMS= 0.50156E-02 Markov E=    -509.890318455051     t=       21.7
 Qu       1854 E=    -519.988087630270     steps=  347 RMS= 0.61180E-02 Markov E=    -512.555165096704     t=       21.7
 Qu       1855 E=    -515.360197584465     steps=  200 RMS= 0.64235E-02 Markov E=    -519.988087630270     t=       21.7
 Qu       1856 E=    -517.163181118109     steps=  253 RMS= 0.66826E-02 Markov E=    -519.988087630270     t=       21.7
 Qu       1857 E=    -516.884445706235     steps=  459 RMS= 0.63291E-02 Markov E=    -519.988087630270     t=       21.7
 Qu       1858 E=    -521.006412172339     steps=  360 RMS= 0.57620E-02 Markov E=    -519.988087630270     t=       21.8
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu       1859 E=     -517.4988361913 steps=  136 RMS= 0.69535E-02                               t=       21.8
Qu       1860 E=     -523.6682366287 steps=  255 RMS= 0.66199E-02                               t=       21.8
Qu       1861 E=     -515.7685471467 steps=  203 RMS= 0.48478E-02                               t=       21.8
symmetry> number of core atoms=       5 core symmetry C s  after     1861 quenches
 Qu       1862 E=    -528.382629785332     steps=  314 RMS= 0.63809E-02 Markov E=    -523.668236628706     t=       21.8
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu       1863 E=     -526.5513833460 steps=  130 RMS= 0.66083E-02                               t=       21.8
Qu       1864 E=     -528.5387668553 steps=  226 RMS= 0.64701E-02                               t=       21.8
Qu       1865 E=     -529.4524157423 steps=  215 RMS= 0.34587E-02                               t=       21.8
symmetry> number of core atoms=       4 core symmetry T d  after     1865 quenches
 Qu       1866 E=    -514.139010833724     steps=  270 RMS= 0.59931E-02 Markov E=    -529.452415742283     t=       21.9
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    11 was     5
Qu       1867 E=     -525.3087713039 steps=   21 RMS= 0.50696E-02                               t=       21.9
Qu       1868 E=     -531.1416420283 steps=   20 RMS= 0.57527E-02                               t=       21.9
Qu       1869 E=     -524.7168302818 steps=   27 RMS= 0.58712E-02                               t=       21.9
symmetry> number of core atoms=       4 core symmetry T d  after     1869 quenches
 Qu       1870 E=    -526.032049478075     steps=  230 RMS= 0.54689E-02 Markov E=    -531.141642028292     t=       21.9
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    18
Qu       1871 E=     -518.1462518432 steps=   64 RMS= 0.59463E-02                               t=       21.9
symmetry> after adding the remaining     5 non-identity elements there are    23 in total
Qu       1872 E=     -522.6193129002 steps=  216 RMS= 0.67777E-02                               t=       21.9
Qu       1873 E=     -509.3598523126 steps=  120 RMS= 0.63665E-02                               t=       21.9
symmetry> number of core atoms=       4 core symmetry T d  after     1873 quenches
 Qu       1874 E=    -531.240317763015     steps=   85 RMS= 0.48705E-02 Markov E=    -531.141642028292     t=       21.9
symmetry> symmetry analysis for point group T d number of generators=   7
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    26 was     1
Qu       1875 E=     -520.0119525063 steps=   59 RMS= 0.66105E-02                               t=       21.9
Qu       1876 E=     -531.2403347173 steps=   18 RMS= 0.55012E-02                               t=       21.9
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=       4 core symmetry T d  after     1876 quenches
 Qu       1877 E=    -522.385039120835     steps=  215 RMS= 0.67790E-02 Markov E=    -531.240317763015     t=       21.9
 Qu       1878 E=    -520.630667655444     steps=  289 RMS= 0.53233E-02 Markov E=    -531.240317763015     t=       21.9
 Qu       1879 E=    -523.486016158117     steps=  174 RMS= 0.61406E-02 Markov E=    -531.240317763015     t=       22.0
 Qu       1880 E=    -515.291321552927     steps=  280 RMS= 0.55030E-02 Markov E=    -531.240317763015     t=       22.0
 Qu       1881 E=    -528.290700393607     steps=  117 RMS= 0.50607E-02 Markov E=    -531.240317763015     t=       22.0
 Qu       1882 E=    -525.329769736698     steps=  309 RMS= 0.58938E-02 Markov E=    -531.240317763015     t=       22.0
 Qu       1883 E=    -509.407338865413     steps=  173 RMS= 0.57036E-02 Markov E=    -531.240317763015     t=       22.0
newres> Moving current best minimum to position      7 in the AVOID list E=    -531.2403178    
newres> Energy has not improved since step     1167 - reseeding
newres> Parallel run      1 has the highest energy      -531.2403177630
newres> Full reseeding
symmetry> symmetry analysis for point group T number of generators=   1
symmetry> using point group of order     3 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     2
symmetry> no possibilities with complete orbits filled, number in core=      64
symmetry> number of core atoms=       4 core symmetry T    after     1883 quenches
 Qu       1884 E=    -516.532714982666     steps=  474 RMS= 0.69713E-02 Markov E=    -517.437875467636     t=       22.1
 Qu       1885 E=    -518.867962735450     steps=  245 RMS= 0.63191E-02 Markov E=    -516.532714982666     t=       22.1
 Qu       1886 E=    -519.355378773372     steps=  326 RMS= 0.64612E-02 Markov E=    -518.867962735450     t=       22.1
 Qu       1887 E=    -517.980814597557     steps=  262 RMS= 0.65900E-02 Markov E=    -519.355378773372     t=       22.1
 Qu       1888 E=    -516.866996279021     steps=  320 RMS= 0.60572E-02 Markov E=    -519.355378773372     t=       22.1
 Qu       1889 E=    -516.274092141322     steps=  331 RMS= 0.48558E-02 Markov E=    -519.355378773372     t=       22.1
 Qu       1890 E=    -521.772728926702     steps=  321 RMS= 0.58089E-02 Markov E=    -519.355378773372     t=       22.2
 Qu       1891 E=    -519.018415520134     steps=  285 RMS= 0.69771E-02 Markov E=    -521.772728926702     t=       22.2
 Qu       1892 E=    -520.167248686132     steps=  279 RMS= 0.63734E-02 Markov E=    -521.772728926702     t=       22.2
 Qu       1893 E=    -519.715727128299     steps=  266 RMS= 0.47590E-02 Markov E=    -520.167248686132     t=       22.2
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu       1894 E=     -522.0718076728 steps=  259 RMS= 0.66067E-02                               t=       22.2
Qu       1895 E=     -517.4907694342 steps=  226 RMS= 0.64789E-02                               t=       22.2
Qu       1896 E=     -516.3781536051 steps=  191 RMS= 0.63012E-02                               t=       22.3
symmetry> number of core atoms=       4 core symmetry C2   after     1896 quenches
 Qu       1897 E=    -517.402427898737     steps=  213 RMS= 0.61856E-02 Markov E=    -522.071807672783     t=       22.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu       1898 E=     -511.9377782071 steps=  120 RMS= 0.59253E-02                               t=       22.3
Qu       1899 E=     -515.0797957571 steps=  141 RMS= 0.60419E-02                               t=       22.3
Qu       1900 E=     -512.9254076150 steps=  124 RMS= 0.55546E-02                               t=       22.3
symmetry> number of core atoms=       4 core symmetry C2   after     1900 quenches
 Qu       1901 E=    -519.955343989490     steps=  308 RMS= 0.69505E-02 Markov E=    -522.071807672783     t=       22.3
 Qu       1902 E=    -518.533751205882     steps=  354 RMS= 0.62235E-02 Markov E=    -522.071807672783     t=       22.3
 Qu       1903 E=    -520.061995392515     steps=  241 RMS= 0.55632E-02 Markov E=    -522.071807672783     t=       22.3
 Qu       1904 E=    -518.720406023541     steps=  320 RMS= 0.56103E-02 Markov E=    -522.071807672783     t=       22.4
 Qu       1905 E=    -522.312566488078     steps=  213 RMS= 0.66853E-02 Markov E=    -522.071807672783     t=       22.4
 Qu       1906 E=    -521.183520432451     steps=  178 RMS= 0.65458E-02 Markov E=    -522.312566488078     t=       22.4
 Qu       1907 E=    -517.587535770299     steps=  328 RMS= 0.54937E-02 Markov E=    -521.183520432451     t=       22.4
 Qu       1908 E=    -526.577947496877     steps=  231 RMS= 0.48608E-02 Markov E=    -521.183520432451     t=       22.4
 Qu       1909 E=    -529.995282554953     steps=  208 RMS= 0.69656E-02 Markov E=    -526.577947496877     t=       22.4
symmetry> symmetry analysis for point group T h number of generators=  14
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1910 E=     -536.0678355778 steps=   23 RMS= 0.65005E-02                               t=       22.4
Qu       1911 E=     -534.9362403727 steps=   24 RMS= 0.66074E-02                               t=       22.4
Qu       1912 E=     -533.7635013153 steps=   23 RMS= 0.56609E-02                               t=       22.4
symmetry> number of core atoms=       6 core symmetry T h  after     1912 quenches
 Qu       1913 E=    -526.289527511865     steps=  250 RMS= 0.63079E-02 Markov E=    -536.067835577775     t=       22.5
symmetry> symmetry analysis for point group T h number of generators=  14
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
Qu       1914 E=     -537.5007073838 steps=   21 RMS= 0.60032E-02                               t=       22.5
Qu       1915 E=     -538.9262430670 steps=   20 RMS= 0.60648E-02                               t=       22.5
Qu       1916 E=     -532.0987930247 steps=   15 RMS= 0.66468E-02                               t=       22.5
symmetry> number of core atoms=       6 core symmetry T h  after     1916 quenches
 Qu       1917 E=    -520.297416938596     steps=  315 RMS= 0.56512E-02 Markov E=    -538.926243067023     t=       22.5
symmetry> symmetry analysis for point group T d number of generators=   8
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    18
symmetry> after adding the remaining     5 non-identity elements there are    23 in total
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -543.6653175        -543.6428691    
gsaveit> Target hit after            1918 quenches          382633 function calls.
gsaveit> Energy=     -543.6653175046 target=     -543.6653610000
Qu       1918 E=     -543.6653175046 steps=   15 RMS= 0.56130E-02                               t=       22.5
symmetry> number of core atoms=       4 core symmetry T d  after     1918 quenches
Acceptance ratio for run=     0.51502 Step=     0.46000 Angular step factor=     0.47000 T=     1.30000
1 1919 382633        22.4746020000
Tightly converging the SAVE lowest energy minima found
NOTE: these may NOT match the other output files - see below for a sorted list of Lowest minima
Final Quench      1 energy=    -543.6653608     steps=   19 RMS force=  0.9388666E-05 time=       22.48
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -543.6653608    
time elapsed               22.5 seconds
Number of potential calls             382658
