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    150 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    99   100   101   102   103   104   105   106   107   108   109   110
   111   112   113   114   115   116   117   118   119   120   121   122   123   124   125   126   127   128   129   130   131   132
   133   134   135   136   137   138   139   140   141   142   143   144   145   146   147   148   149   150 
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
io1> Initial coordinates:
 LA        1.1575520975       -0.5344377684       -1.1778168285
 LA       -0.4821376609        0.1162495339        1.3501905147
 LA       -1.0594479492       -0.0878318216       -0.1327828078
 LA       -0.7992105883        0.4225524898       -1.1263188840
 LA        0.0526049726       -0.6776997021       -1.3745267519
 LA       -0.6014176502       -1.6908074062        0.5313471403
 LA       -0.1025760117       -0.4707227163        0.7858620376
 LA        0.7326361554       -1.4653778147        0.2220657474
 LA        1.2738441228       -0.6593797528        0.5718261962
 LA        1.1275749905       -0.9470714983        0.4313843547
 LA       -0.4235060404        0.1357568363       -0.6361920269
 LA        1.6508621922        1.0148572678        0.1199145555
 LA       -1.2534005767       -0.7539885242        1.4110288694
 LA        1.1605460074        0.8226920980       -1.1676806319
 LA        0.8627982572       -1.1823775115        1.3321307097
 LA        1.2022902015        0.5592621355       -0.0774486533
 LA       -1.5708629608        1.4215767351       -0.7684312602
 LA        0.9606565194       -0.7032059305        0.6999060304
 LA       -1.0727303854        0.7866963255        0.6320991859
 LA        1.7132711850        0.5004180555        0.3659590412
 LA        1.1827187011       -0.8533684217        0.0351692235
 LA        0.3209482978        1.5233970548       -0.5302536389
 LA       -1.5753731377       -0.5821464876       -0.7015708621
 LA        1.4242162764       -1.5130561544        1.2693199942
 LA       -0.8517533590        0.9813004494       -0.3124635651
 LA        1.4537064585       -0.0591443074        1.3361806762
 LA       -0.4771968223       -0.5870351683        1.6794005868
 LA       -1.1987656808        0.3988657423        0.6206758516
 LA        0.6691699398       -0.1392028411        0.5713958668
 LA       -1.3918901325        1.2649992547        1.4111877499
 LA       -1.2903253759       -1.2369176427        0.0116068040
 LA        0.1288637862        0.0029092812        1.2406577298
 LA        1.2813941248       -0.0854592722       -1.2224825786
 LA        1.0858646972        1.2890743620        1.2881824139
 LA        0.2129084867        1.3068440126       -0.6780195375
 LA        0.1857021724        1.1537224060        0.1873672444
 LA        0.5161054385       -0.4398031874        1.4199469141
 LA        0.0713149739        1.7230799098       -1.6281415824
 LA       -1.4130728098        0.1587891611        1.3341831253
 LA       -1.4283636321       -0.8067144815       -0.8712461048
 LA       -1.7075563255       -0.7181374869       -0.2833714295
 LA        0.3383569064       -0.8010287836       -0.0747636855
 LA       -0.1532636520       -0.3494999746        0.9381410812
 LA       -1.2722362738        1.3894030080       -0.9826261676
 LA       -1.3135606398       -1.1244634389       -0.7086367912
 LA       -1.6194559110       -0.5386733041        0.3843469504
 LA       -1.6740791023        1.3618827879        1.4609373962
 LA       -0.8303172349       -0.8141534943       -0.6348173948
 LA        0.8517584241       -0.2940800759       -0.7491056910
 LA        0.1059101805        1.7236399467       -1.0652225433
 LA        0.4225702371        0.1838497148        0.0434308809
 LA        0.3761957515       -1.7184113089       -0.0164841107
 LA       -0.2763995553       -1.4229876361       -1.6255991077
 LA        0.0473698710        0.2024258919       -1.1237031939
 LA        0.5313595451        0.4860317698        0.0439826023
 LA       -1.6556102527        1.3503384407        0.0796802001
 LA       -0.4355850974        1.1484594544        0.0736608829
 LA       -1.2460898955        1.2348958002       -0.0640317653
 LA       -0.5979489733       -1.2038312860       -0.7015609319
 LA        0.0043507068       -0.3450709624       -1.3747967764
 LA        0.7296632996       -0.4192498474        1.2481545142
 LA        0.6673154546        0.4615130510        1.3619532271
 LA       -1.6130960510       -0.5158266129        0.9254915521
 LA       -0.6516483853       -0.2869697221       -0.3696085384
 LA        0.5263311975        0.6124207838        1.0702656764
 LA       -0.2757559115       -0.2096367965       -0.0870604914
 LA       -1.1901844365        0.1529367157        1.2867578580
 LA       -1.2670879812       -1.5056553382       -0.8765082305
 LA        0.9156245170        0.5501917950        1.3635569869
 LA        1.1102140731        0.9202634998        1.7014508060
 LA        0.7365486666        1.3490306118       -0.6759061613
 LA        1.3862877269       -0.7851389761        0.0570210220
 LA       -1.0706705382       -1.5257332401        1.7166267934
 LA       -1.7016013564       -1.2320193044       -1.5016909191
 LA        0.5250906106        0.0120355477        1.0586981748
 LA       -1.1940071642        1.5432158158       -1.6487139796
 LA       -0.7375781796       -1.0677196674       -1.5497739319
 LA       -0.4704291615       -1.1558357628        1.0913346900
 LA       -1.1656575279        1.4607762929       -1.4222012234
 LA        1.0994230474        1.1790082643        1.1139125487
 LA        1.5230779372        1.0759775872       -1.2521973040
 LA       -1.2627759040       -0.2059669324       -1.1870640468
 LA        0.9306593632       -1.7114379313        1.3448764117
 LA       -1.1180832765        1.6677463682       -1.4230317802
 LA       -0.9540199003       -1.3330224190       -0.8664616932
 LA       -0.5681406189       -1.7070979492        0.9311632821
 LA       -1.6970596499        1.5937397846        1.4488202282
 LA        1.1731250297       -1.3400452122       -1.6753303727
 LA        1.6018979956        0.1018588929       -0.7076523497
 LA        0.0748131043       -1.0815659523       -0.0850415540
 LA       -1.2242322996       -1.0487188810        0.4354625810
 LA        0.4851423544       -0.7043769687        1.7263156489
 LA        1.3141762496       -0.7498145927       -0.2409192547
 LA       -0.1377525402       -0.4692147100        0.6656181883
 LA        0.8089375677        1.0251096832        1.1513218097
 LA       -0.5740048722       -0.5294034218       -0.3811686456
 LA       -0.3742962157       -0.6634519413        0.3542284860
 LA        0.4241785264        1.4901735057        0.6762148744
 LA       -1.1775403483        0.2678159204        0.7501446519
 LA        1.3105118587        1.2236999772        0.6073187225
 LA        0.1248628353       -0.3559169495        0.3063221074
 LA        0.9790662554       -0.7431097976        0.7006587472
 LA        0.6838832053       -0.3407595143       -0.7410280204
 LA        0.3705666653       -0.1085669352        0.2367984523
 LA       -1.0126324152        1.3159745603        0.1358718147
 LA       -1.2492807115        0.1354929931        0.6962290171
 LA       -0.9851873785        1.2644896206        0.7546251494
 LA       -0.9419684401       -1.0596463263       -0.7191922820
 LA       -1.1381195783        1.0147409602       -0.1817675408
 LA       -1.6685571048        1.6702732798        0.4048741163
 LA        0.3933659443        0.1992411863       -0.2871681751
 LA       -1.2725130347       -0.2141660467       -0.1131671617
 LA       -1.4609397933        0.2483295237       -1.5366857353
 LA        1.3805687057        0.0136447275       -1.1280176520
 LA        0.5755023224        0.9088736147        1.5508718064
 LA       -0.7964758855        1.1256332253       -1.3600455806
 LA        0.2231110978        0.0592393592        1.0223167621
 LA        0.6958228051        0.8386497444       -0.5081069549
 LA       -1.1056169760        0.1338094608       -0.9670489930
 LA       -0.2432185243        0.3723532053       -1.1396432962
 LA        0.5836930276        0.7336596096       -1.5123682149
 LA        1.1231004308        0.4531410577       -1.6284945428
 LA       -0.2086993462       -0.4628576859       -1.0919394695
 LA       -0.8015456396        1.0363512859       -0.4702283663
 LA       -1.3797884486       -1.6176944547        1.4387464536
 LA        0.8970715024       -1.5846905773        0.1828626730
 LA       -0.2070593078        1.2505972995       -1.2141479125
 LA       -1.4912974430       -0.3927844612        0.3614503548
 LA        1.2390895082        0.9631698068        0.3558990086
 LA        0.0107918346       -0.1150377182        0.0208744828
 LA        0.9621887254       -0.5652674365        1.3204851212
 LA        1.5823722506        1.5827853070       -1.6746362292
 LA        0.7589738052        1.2050639736        1.2450807752
 LA        1.3735752854       -0.2635090439       -1.1838258219
 LA       -1.4082431572       -1.0396293301       -0.1338320781
 LA        1.0795687595       -1.0059727175       -0.9523891534
 LA        1.3763364527       -0.3824809008       -0.1216046386
 LA        0.8090631732        0.9543740140        0.2589509902
 LA        1.1428766834        1.0492390777        1.3259124991
 LA       -1.4683818420       -0.4992566491        0.8965208859
 LA        0.2398882673       -0.4121713039       -0.8337116610
 LA       -1.6005090149       -0.9088510281       -1.2427284476
 LA        0.2480953600       -0.1875388038        0.0991475235
 LA       -0.6521186743       -1.1137876852       -0.4757330746
 LA       -1.2800544615        0.5370554410       -1.1801443966
 LA       -1.5214552477        0.0641284835       -1.2583117246
 LA        1.7098566242        1.5250245190        0.2145186312
 LA        1.6288936716       -0.9132281502        0.4718192213
 LA       -0.6267154728        1.2776642115        0.9066579713
 LA        1.6597978680        1.0514615944        0.3122607761
 150 LJ atoms
Searching for approximate symmetry elements every      1 steps
Distance tolerances:         0.01000        0.05000        0.35000        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=    5
io1> Container radius=        5.5410279220
In run   1 temperature=      0.9000 BH perturbation step range and angular threshold=      0.4200      0.4400 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:      -893.3102580000 
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     30 steps
mc> Calculating initial energy
mc calling initial quench
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -835.8478517        0.1000000000E+11
 Qu          0 E=    -835.847851699471     steps=  359 RMS= 0.61464E-02 Markov E=    -835.847851699471     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=    -845.8345704        -835.8478517    
 Qu          1 E=    -845.834570436463     steps=  434 RMS= 0.66414E-02 Markov E=    -835.847851699471     t=        0.1
 Qu          2 E=    -840.432154518729     steps=  229 RMS= 0.48066E-02 Markov E=    -845.834570436463     t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -846.6364451        -845.8345704    
 Qu          3 E=    -846.636445118729     steps=  204 RMS= 0.65971E-02 Markov E=    -845.834570436463     t=        0.2
 Qu          4 E=    -846.566108575268     steps=  286 RMS= 0.59595E-02 Markov E=    -846.636445118729     t=        0.2
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -847.2643562        -846.6364451    
 Qu          5 E=    -847.264356201846     steps=  284 RMS= 0.68913E-02 Markov E=    -846.566108575268     t=        0.2
 Qu          6 E=    -847.157868413740     steps=  285 RMS= 0.54859E-02 Markov E=    -847.264356201846     t=        0.3
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -850.9504254        -847.2643562    
 Qu          7 E=    -850.950425356828     steps=  280 RMS= 0.66687E-02 Markov E=    -847.157868413740     t=        0.3
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -851.4809535        -850.9504254    
 Qu          8 E=    -851.480953512504     steps=  150 RMS= 0.63576E-02 Markov E=    -850.950425356828     t=        0.3
 Qu          9 E=    -846.404921650295     steps=  178 RMS= 0.69679E-02 Markov E=    -851.480953512504     t=        0.4
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -855.3911895        -851.4809535    
 Qu         10 E=    -855.391189482744     steps=  423 RMS= 0.58198E-02 Markov E=    -851.480953512504     t=        0.4
 Qu         11 E=    -846.587673922788     steps=  231 RMS= 0.63764E-02 Markov E=    -855.391189482744     t=        0.5
 Qu         12 E=    -852.473514357388     steps=  130 RMS= 0.67457E-02 Markov E=    -855.391189482744     t=        0.5
 Qu         13 E=    -852.584220082700     steps=  183 RMS= 0.59676E-02 Markov E=    -855.391189482744     t=        0.5
 Qu         14 E=    -853.343899730687     steps=  187 RMS= 0.68863E-02 Markov E=    -855.391189482744     t=        0.5
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -856.9207360        -855.3911895    
 Qu         15 E=    -856.920736045135     steps=  143 RMS= 0.49846E-02 Markov E=    -855.391189482744     t=        0.5
 Qu         16 E=    -854.306446553716     steps=  133 RMS= 0.64021E-02 Markov E=    -856.920736045135     t=        0.6
 Qu         17 E=    -852.001155846127     steps=  208 RMS= 0.66539E-02 Markov E=    -856.920736045135     t=        0.6
 Qu         18 E=    -849.944382470057     steps=  256 RMS= 0.69432E-02 Markov E=    -856.920736045135     t=        0.6
 Qu         19 E=    -846.188181686410     steps=  218 RMS= 0.66696E-02 Markov E=    -856.920736045135     t=        0.6
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -857.7303254        -856.9207360    
 Qu         20 E=    -857.730325381396     steps=  135 RMS= 0.55083E-02 Markov E=    -856.920736045135     t=        0.7
 Qu         21 E=    -853.723655258590     steps=  231 RMS= 0.58906E-02 Markov E=    -857.730325381396     t=        0.7
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -860.2700166        -857.7303254    
 Qu         22 E=    -860.270016625182     steps=  361 RMS= 0.59113E-02 Markov E=    -857.730325381396     t=        0.7
 Qu         23 E=    -855.613323223927     steps=  133 RMS= 0.66696E-02 Markov E=    -860.270016625182     t=        0.8
 Qu         24 E=    -859.177252813971     steps=  145 RMS= 0.54429E-02 Markov E=    -860.270016625182     t=        0.8
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -861.6920339        -860.2700166    
 Qu         25 E=    -861.692033925771     steps=  559 RMS= 0.66561E-02 Markov E=    -859.177252813971     t=        0.9
 Qu         26 E=    -858.386600646274     steps=  727 RMS= 0.67030E-02 Markov E=    -861.692033925771     t=        0.9
 Qu         27 E=    -848.742119390243     steps=  193 RMS= 0.64044E-02 Markov E=    -861.692033925771     t=        1.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -870.0328584        -861.6920339    
 Qu         28 E=    -870.032858383175     steps=  161 RMS= 0.46396E-02 Markov E=    -861.692033925771     t=        1.0
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    11 was     9
symmetry> no possibilities with complete orbits filled, number in core=      97
symmetry> number of core atoms=      85 core symmetry I    after       28 quenches
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -870.5623153        -870.0328584    
 Qu         29 E=    -870.562315310967     steps=   97 RMS= 0.64590E-02 Markov E=    -870.032858383175     t=        1.0
symmetry> initialising origin for     85 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      85 core symmetry I    after       29 quenches
 Qu         30 E=    -869.310820096957     steps=   78 RMS= 0.59770E-02 Markov E=    -870.562315310967     t=        1.0
 Qu         31 E=    -868.916842712534     steps=   95 RMS= 0.56321E-02 Markov E=    -870.562315310967     t=        1.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -874.7296947        -870.5623153    
 Qu         32 E=    -874.729694660012     steps=  116 RMS= 0.63595E-02 Markov E=    -870.562315310967     t=        1.1
symmetry> initialising origin for     85 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      85 core symmetry I    after       32 quenches
 Qu         33 E=    -873.325067850557     steps=   88 RMS= 0.52790E-02 Markov E=    -874.729694660012     t=        1.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -875.5737867        -874.7296947    
 Qu         34 E=    -875.573786714253     steps=  101 RMS= 0.51376E-02 Markov E=    -874.729694660012     t=        1.1
symmetry> initialising origin for     85 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      85 core symmetry I    after       34 quenches
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -875.7511192        -875.5737867    
 Qu         35 E=    -875.751119230694     steps=   81 RMS= 0.49051E-02 Markov E=    -875.573786714253     t=        1.1
symmetry> initialising origin for     85 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      75 core symmetry I    after       35 quenches
 Qu         36 E=    -875.427174136761     steps=   70 RMS= 0.61430E-02 Markov E=    -875.751119230694     t=        1.1
symmetry> initialising origin for     75 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      55 core symmetry I    after       36 quenches
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -875.8640527        -875.7511192    
 Qu         37 E=    -875.864052729048     steps=  156 RMS= 0.58516E-02 Markov E=    -875.427174136761     t=        1.1
symmetry> initialising origin for     55 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      55 core symmetry I    after       37 quenches
 Qu         38 E=    -873.855865588743     steps=  110 RMS= 0.61142E-02 Markov E=    -875.864052729048     t=        1.1
 Qu         39 E=    -874.761540010640     steps=  154 RMS= 0.60406E-02 Markov E=    -875.864052729048     t=        1.2
 Qu         40 E=    -873.643244200675     steps=  115 RMS= 0.48150E-02 Markov E=    -875.864052729048     t=        1.2
 Qu         41 E=    -873.539401703009     steps=   88 RMS= 0.61104E-02 Markov E=    -875.864052729048     t=        1.2
 Qu         42 E=    -874.805427919126     steps=  123 RMS= 0.64437E-02 Markov E=    -875.864052729048     t=        1.2
 Qu         43 E=    -874.918973608786     steps=  109 RMS= 0.63905E-02 Markov E=    -875.864052729048     t=        1.2
 Qu         44 E=    -873.917687091592     steps=  155 RMS= 0.68475E-02 Markov E=    -875.864052729048     t=        1.2
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -876.9361737        -875.8640527    
 Qu         45 E=    -876.936173704234     steps=  131 RMS= 0.56312E-02 Markov E=    -875.864052729048     t=        1.3
symmetry> initialising origin for     55 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      55 core symmetry I    after       45 quenches
 Qu         46 E=    -874.425127823041     steps=   97 RMS= 0.59928E-02 Markov E=    -876.936173704234     t=        1.3
 Qu         47 E=    -873.911873629969     steps=   95 RMS= 0.64115E-02 Markov E=    -876.936173704234     t=        1.3
 Qu         48 E=    -866.948963813769     steps=  163 RMS= 0.66423E-02 Markov E=    -876.936173704234     t=        1.3
 Qu         49 E=    -873.524262104240     steps=  115 RMS= 0.65259E-02 Markov E=    -876.936173704234     t=        1.3
 Qu         50 E=    -865.607032337836     steps=  116 RMS= 0.51704E-02 Markov E=    -876.936173704234     t=        1.3
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
 Qu         51 E=    -875.573533729370     steps=   99 RMS= 0.57438E-02 Markov E=    -876.936173704234     t=        1.4
symmetry> initialising origin for     55 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      55 core symmetry I    after       51 quenches
 Qu         52 E=    -874.703623919349     steps=  101 RMS= 0.60881E-02 Markov E=    -875.573533729370     t=        1.4
symmetry> initialising origin for     55 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     9
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      55 core symmetry I    after       52 quenches
 Qu         53 E=    -871.323261828701     steps=  120 RMS= 0.59318E-02 Markov E=    -874.703623919349     t=        1.4
 Qu         54 E=    -874.669994566911     steps=  131 RMS= 0.64766E-02 Markov E=    -874.703623919349     t=        1.4
symmetry> initialising origin for     55 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     4
Qu         55 E=     -870.8213978941 steps=  138 RMS= 0.48362E-02                               t=        1.4
Qu         56 E=     -868.4939611239 steps=   90 RMS= 0.47586E-02                               t=        1.4
Qu         57 E=     -867.5737318279 steps=  176 RMS= 0.64987E-02                               t=        1.5
Qu         58 E=     -863.6054082401 steps=   98 RMS= 0.56334E-02                               t=        1.5
Qu         59 E=     -860.1410304101 steps=  140 RMS= 0.57586E-02                               t=        1.5
symmetry> number of core atoms=      53 core symmetry I    after       59 quenches
 Qu         60 E=    -871.833403211008     steps=  117 RMS= 0.65522E-02 Markov E=    -874.669994566911     t=        1.5
 Qu         61 E=    -874.091977473973     steps=   75 RMS= 0.51144E-02 Markov E=    -874.669994566911     t=        1.5
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -880.2067991        -876.9361737    
 Qu         62 E=    -880.206799099158     steps=  121 RMS= 0.65713E-02 Markov E=    -874.669994566911     t=        1.5
symmetry> initialising origin for     53 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=      77
symmetry> number of core atoms=      43 core symmetry I    after       62 quenches
 Qu         63 E=    -873.749924801236     steps=   95 RMS= 0.69064E-02 Markov E=    -880.206799099158     t=        1.5
 Qu         64 E=    -876.282930630522     steps=   79 RMS= 0.65736E-02 Markov E=    -880.206799099158     t=        1.6
 Qu         65 E=    -877.668607794431     steps=  104 RMS= 0.46068E-02 Markov E=    -880.206799099158     t=        1.6
 Qu         66 E=    -879.280150416010     steps=  118 RMS= 0.53218E-02 Markov E=    -880.206799099158     t=        1.6
 Qu         67 E=    -876.235423435952     steps=  141 RMS= 0.40305E-02 Markov E=    -880.206799099158     t=        1.6
 Qu         68 E=    -879.054052777470     steps=  102 RMS= 0.65330E-02 Markov E=    -880.206799099158     t=        1.6
symmetry> initialising origin for     43 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         69 E=     -875.4926461586 steps=   21 RMS= 0.65514E-02                               t=        1.6
Qu         70 E=     -876.6304582901 steps=   27 RMS= 0.47363E-02                               t=        1.6
Qu         71 E=     -871.6391105218 steps=   19 RMS= 0.52037E-02                               t=        1.6
Qu         72 E=     -870.6256021222 steps=   19 RMS= 0.54676E-02                               t=        1.6
Qu         73 E=     -870.3672043340 steps=   25 RMS= 0.61674E-02                               t=        1.6
symmetry> number of core atoms=      75 core symmetry I    after       73 quenches
 Qu         74 E=    -874.160931241653     steps=  133 RMS= 0.56712E-02 Markov E=    -879.054052777470     t=        1.7
 Qu         75 E=    -877.458187800542     steps=  159 RMS= 0.56783E-02 Markov E=    -879.054052777470     t=        1.7
 Qu         76 E=    -878.186262299469     steps=   80 RMS= 0.67482E-02 Markov E=    -879.054052777470     t=        1.7
symmetry> initialising origin for     75 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=      77
symmetry> number of core atoms=      43 core symmetry I    after       76 quenches
 Qu         77 E=    -877.940450770519     steps=   90 RMS= 0.56104E-02 Markov E=    -878.186262299469     t=        1.7
symmetry> initialising origin for     43 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     7 was     4
Qu         78 E=     -875.4928067161 steps=   22 RMS= 0.68325E-02                               t=        1.7
Qu         79 E=     -876.6304276836 steps=   27 RMS= 0.47094E-02                               t=        1.7
Qu         80 E=     -871.6390237911 steps=   19 RMS= 0.62702E-02                               t=        1.7
Qu         81 E=     -870.6255192785 steps=   19 RMS= 0.57964E-02                               t=        1.7
Qu         82 E=     -870.3668658962 steps=   19 RMS= 0.57928E-02                               t=        1.7
symmetry> number of core atoms=      43 core symmetry I    after       82 quenches
 Qu         83 E=    -879.322627183487     steps=  119 RMS= 0.56117E-02 Markov E=    -877.940450770519     t=        1.7
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after       83 quenches
 Qu         84 E=    -879.036501878080     steps=   89 RMS= 0.51440E-02 Markov E=    -879.322627183487     t=        1.7
symmetry> initialising origin for     43 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         85 E=     -875.4928312220 steps=   21 RMS= 0.59044E-02                               t=        1.7
Qu         86 E=     -876.6304288789 steps=   27 RMS= 0.56335E-02                               t=        1.7
Qu         87 E=     -871.6390762977 steps=   19 RMS= 0.56739E-02                               t=        1.7
Qu         88 E=     -870.6255950633 steps=   20 RMS= 0.41659E-02                               t=        1.8
Qu         89 E=     -870.3664974515 steps=   19 RMS= 0.69833E-02                               t=        1.8
symmetry> number of core atoms=      43 core symmetry I    after       89 quenches
 Qu         90 E=    -879.456103975087     steps=  111 RMS= 0.59365E-02 Markov E=    -879.036501878080     t=        1.8
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after       90 quenches
 Qu         91 E=    -879.291210866648     steps=  146 RMS= 0.45037E-02 Markov E=    -879.456103975087     t=        1.8
symmetry> initialising origin for     43 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         92 E=     -875.4929194853 steps=   23 RMS= 0.62195E-02                               t=        1.8
Qu         93 E=     -876.6304207474 steps=   27 RMS= 0.55929E-02                               t=        1.8
Qu         94 E=     -871.6390498889 steps=   19 RMS= 0.58304E-02                               t=        1.8
Qu         95 E=     -870.6255410921 steps=   19 RMS= 0.52518E-02                               t=        1.8
Qu         96 E=     -870.3667922350 steps=   19 RMS= 0.60049E-02                               t=        1.8
symmetry> number of core atoms=      43 core symmetry I    after       96 quenches
 Qu         97 E=    -879.478658359827     steps=  138 RMS= 0.69527E-02 Markov E=    -879.291210866648     t=        1.8
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after       97 quenches
 Qu         98 E=    -872.360559062921     steps=  100 RMS= 0.69643E-02 Markov E=    -879.478658359827     t=        1.8
 Qu         99 E=    -874.113210544353     steps=   84 RMS= 0.68546E-02 Markov E=    -879.478658359827     t=        1.8
 Qu        100 E=    -874.048895481935     steps=   78 RMS= 0.53899E-02 Markov E=    -879.478658359827     t=        1.9
 Qu        101 E=    -875.569805915968     steps=  135 RMS= 0.67107E-02 Markov E=    -879.478658359827     t=        1.9
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -880.2170354        -880.2067991    
 Qu        102 E=    -880.217035363672     steps=  158 RMS= 0.56269E-02 Markov E=    -879.478658359827     t=        1.9
symmetry> initialising origin for     43 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        103 E=     -875.4928780526 steps=   23 RMS= 0.62242E-02                               t=        1.9
Qu        104 E=     -876.6303900898 steps=   26 RMS= 0.67934E-02                               t=        1.9
Qu        105 E=     -871.6391364762 steps=   21 RMS= 0.29414E-02                               t=        1.9
Qu        106 E=     -870.6255899552 steps=   19 RMS= 0.45036E-02                               t=        1.9
Qu        107 E=     -870.3665417903 steps=   19 RMS= 0.67211E-02                               t=        1.9
symmetry> number of core atoms=      43 core symmetry I    after      107 quenches
 Qu        108 E=    -875.358926904336     steps=   99 RMS= 0.53582E-02 Markov E=    -880.217035363672     t=        1.9
 Qu        109 E=    -872.121606638121     steps=  111 RMS= 0.69297E-02 Markov E=    -880.217035363672     t=        1.9
 Qu        110 E=    -878.282298660403     steps=  134 RMS= 0.62415E-02 Markov E=    -880.217035363672     t=        2.0
 Qu        111 E=    -873.969208131962     steps=  141 RMS= 0.46929E-02 Markov E=    -880.217035363672     t=        2.0
 Qu        112 E=    -879.280089327834     steps=  117 RMS= 0.60394E-02 Markov E=    -880.217035363672     t=        2.0
symmetry> initialising origin for     43 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        113 E=     -875.4927056212 steps=   21 RMS= 0.68644E-02                               t=        2.0
Qu        114 E=     -876.6304247629 steps=   27 RMS= 0.49665E-02                               t=        2.0
Qu        115 E=     -871.6390474245 steps=   19 RMS= 0.57186E-02                               t=        2.0
Qu        116 E=     -870.6254996809 steps=   19 RMS= 0.59740E-02                               t=        2.0
Qu        117 E=     -870.3667173316 steps=   19 RMS= 0.63393E-02                               t=        2.0
symmetry> number of core atoms=      43 core symmetry I    after      117 quenches
 Qu        118 E=    -878.135379571067     steps=  114 RMS= 0.62346E-02 Markov E=    -879.280089327834     t=        2.0
symmetry> initialising origin for     43 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        119 E=     -875.4928814136 steps=   21 RMS= 0.52700E-02                               t=        2.0
Qu        120 E=     -876.6304556290 steps=   27 RMS= 0.47933E-02                               t=        2.0
Qu        121 E=     -870.6255656804 steps=   19 RMS= 0.51454E-02                               t=        2.0
Qu        122 E=     -871.6390785917 steps=   19 RMS= 0.53536E-02                               t=        2.0
Qu        123 E=     -870.3672659706 steps=   26 RMS= 0.57187E-02                               t=        2.0
symmetry> number of core atoms=      43 core symmetry I    after      123 quenches
 Qu        124 E=    -878.652782233108     steps=  111 RMS= 0.39405E-02 Markov E=    -878.135379571067     t=        2.1
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after      124 quenches
 Qu        125 E=    -877.447398198019     steps=   96 RMS= 0.67987E-02 Markov E=    -878.652782233108     t=        2.1
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after      125 quenches
 Qu        126 E=    -876.225560721116     steps=  115 RMS= 0.56434E-02 Markov E=    -877.447398198019     t=        2.1
 Qu        127 E=    -875.002177362580     steps=  151 RMS= 0.66476E-02 Markov E=    -877.447398198019     t=        2.1
 Qu        128 E=    -874.787619196233     steps=  113 RMS= 0.67108E-02 Markov E=    -877.447398198019     t=        2.1
 Qu        129 E=    -877.673747162689     steps=  110 RMS= 0.55581E-02 Markov E=    -877.447398198019     t=        2.1
symmetry> initialising origin for     43 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=      87
symmetry> number of core atoms=      43 core symmetry I    after      129 quenches
 Qu        130 E=    -875.239684653341     steps=  107 RMS= 0.60700E-02 Markov E=    -877.673747162689     t=        2.2
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -881.3841128        -880.2170354    
 Qu        131 E=    -881.384112849898     steps=  132 RMS= 0.63782E-02 Markov E=    -877.673747162689     t=        2.2
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after      131 quenches
 Qu        132 E=    -874.835931167246     steps=  116 RMS= 0.56474E-02 Markov E=    -881.384112849898     t=        2.2
 Qu        133 E=    -881.316863906865     steps=  144 RMS= 0.52236E-02 Markov E=    -881.384112849898     t=        2.2
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after      133 quenches
 Qu        134 E=    -875.298985126400     steps=  144 RMS= 0.68691E-02 Markov E=    -881.316863906865     t=        2.2
 Qu        135 E=    -876.313470888520     steps=   80 RMS= 0.65831E-02 Markov E=    -881.316863906865     t=        2.2
 Qu        136 E=    -875.405166577753     steps=  103 RMS= 0.55134E-02 Markov E=    -881.316863906865     t=        2.3
 Qu        137 E=    -879.092873826626     steps=   84 RMS= 0.61323E-02 Markov E=    -881.316863906865     t=        2.3
 Qu        138 E=    -880.490435392401     steps=  125 RMS= 0.44995E-02 Markov E=    -881.316863906865     t=        2.3
 Qu        139 E=    -877.833675192573     steps=   77 RMS= 0.65494E-02 Markov E=    -881.316863906865     t=        2.3
 Qu        140 E=    -880.304497398995     steps=  100 RMS= 0.69746E-02 Markov E=    -881.316863906865     t=        2.3
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
 Qu        141 E=    -877.975094162021     steps=  139 RMS= 0.69359E-02 Markov E=    -881.316863906865     t=        2.3
 Qu        142 E=    -877.727037491640     steps=   84 RMS= 0.62546E-02 Markov E=    -881.316863906865     t=        2.3
 Qu        143 E=    -875.486562779260     steps=  131 RMS= 0.58654E-02 Markov E=    -881.316863906865     t=        2.4
 Qu        144 E=    -872.885617371247     steps=  176 RMS= 0.62829E-02 Markov E=    -881.316863906865     t=        2.4
 Qu        145 E=    -879.173490847996     steps=  136 RMS= 0.68391E-02 Markov E=    -881.316863906865     t=        2.4
 Qu        146 E=    -875.986758328868     steps=  140 RMS= 0.52194E-02 Markov E=    -881.316863906865     t=        2.4
 Qu        147 E=    -880.290528547763     steps=   88 RMS= 0.44380E-02 Markov E=    -881.316863906865     t=        2.4
 Qu        148 E=    -878.308436867321     steps=  122 RMS= 0.57952E-02 Markov E=    -881.316863906865     t=        2.4
 Qu        149 E=    -873.371400621512     steps=  127 RMS= 0.67654E-02 Markov E=    -881.316863906865     t=        2.5
 Qu        150 E=    -873.206790571872     steps=   97 RMS= 0.67169E-02 Markov E=    -881.316863906865     t=        2.5
 Qu        151 E=    -875.187047128038     steps=  115 RMS= 0.60651E-02 Markov E=    -881.316863906865     t=        2.5
 Qu        152 E=    -879.076846515324     steps=   76 RMS= 0.65754E-02 Markov E=    -881.316863906865     t=        2.5
 Qu        153 E=    -879.325951501718     steps=   87 RMS= 0.57611E-02 Markov E=    -881.316863906865     t=        2.5
 Qu        154 E=    -878.866760894826     steps=   90 RMS= 0.55801E-02 Markov E=    -881.316863906865     t=        2.5
 Qu        155 E=    -879.472737685864     steps=  138 RMS= 0.65975E-02 Markov E=    -881.316863906865     t=        2.5
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -881.7388925        -881.3841128    
 Qu        156 E=    -881.738892548099     steps=  143 RMS= 0.69968E-02 Markov E=    -881.316863906865     t=        2.6
symmetry> initialising origin for     43 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=      77
symmetry> number of core atoms=      43 core symmetry I    after      156 quenches
 Qu        157 E=    -877.899316843982     steps=  109 RMS= 0.51828E-02 Markov E=    -881.738892548099     t=        2.6
 Qu        158 E=    -879.553074304639     steps=  121 RMS= 0.49046E-02 Markov E=    -881.738892548099     t=        2.6
symmetry> initialising origin for     43 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
Qu        159 E=     -869.7277515244 steps=  117 RMS= 0.68837E-02                               t=        2.6
Qu        160 E=     -852.6827990061 steps=   77 RMS= 0.60540E-02                               t=        2.6
Qu        161 E=     -853.3852932985 steps=   77 RMS= 0.63041E-02                               t=        2.6
Qu        162 E=     -845.2230342468 steps=  107 RMS= 0.64885E-02                               t=        2.6
Qu        163 E=     -860.6002436522 steps=   76 RMS= 0.51562E-02                               t=        2.7
symmetry> number of core atoms=      43 core symmetry I    after      163 quenches
 Qu        164 E=    -880.371463697296     steps=   81 RMS= 0.66131E-02 Markov E=    -879.553074304639     t=        2.7
symmetry> initialising origin for     43 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
Qu        165 E=     -852.6829903327 steps=  100 RMS= 0.45904E-02                               t=        2.7
Qu        166 E=     -853.3856105049 steps=   98 RMS= 0.40098E-02                               t=        2.7
Qu        167 E=     -853.3856016832 steps=   84 RMS= 0.46569E-02                               t=        2.7
Qu        168 E=     -847.1878976506 steps=  117 RMS= 0.50245E-02                               t=        2.7
Qu        169 E=     -859.4014040361 steps=   84 RMS= 0.62326E-02                               t=        2.7
symmetry> number of core atoms=      43 core symmetry I    after      169 quenches
 Qu        170 E=    -878.486624338053     steps=   97 RMS= 0.58555E-02 Markov E=    -880.371463697296     t=        2.7
 Qu        171 E=    -878.764838844403     steps=   98 RMS= 0.63919E-02 Markov E=    -880.371463697296     t=        2.8
symmetry> initialising origin for     43 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        172 E=     -880.2554416208 steps=   22 RMS= 0.46240E-02                               t=        2.8
Qu        173 E=     -876.6302778993 steps=   19 RMS= 0.53095E-02                               t=        2.8
Qu        174 E=     -875.4928057402 steps=   20 RMS= 0.63595E-02                               t=        2.8
Qu        175 E=     -870.6255631361 steps=   23 RMS= 0.62599E-02                               t=        2.8
Qu        176 E=     -871.6391129515 steps=   24 RMS= 0.48422E-02                               t=        2.8
symmetry> number of core atoms=      75 core symmetry I    after      176 quenches
 Qu        177 E=    -878.058708544546     steps=  139 RMS= 0.66084E-02 Markov E=    -880.255441620797     t=        2.8
symmetry> initialising origin for     75 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=      55 core symmetry I    after      177 quenches
 Qu        178 E=    -880.260737212755     steps=  106 RMS= 0.62596E-02 Markov E=    -880.255441620797     t=        2.8
symmetry> initialising origin for     55 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     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      55 core symmetry I    after      178 quenches
 Qu        179 E=    -880.478790115494     steps=  107 RMS= 0.68112E-02 Markov E=    -880.260737212755     t=        2.8
symmetry> initialising origin for     55 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=      93
symmetry> number of core atoms=      55 core symmetry I    after      179 quenches
 Qu        180 E=    -878.961309510411     steps=  107 RMS= 0.69719E-02 Markov E=    -880.478790115494     t=        2.8
symmetry> initialising origin for     55 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    14 was     4
Qu        181 E=     -881.4567144223 steps=   13 RMS= 0.52700E-02                               t=        2.8
Qu        182 E=     -875.4928381445 steps=   20 RMS= 0.60911E-02                               t=        2.8
Qu        183 E=     -876.6302435074 steps=   21 RMS= 0.52858E-02                               t=        2.8
Qu        184 E=     -870.6255342273 steps=   22 RMS= 0.59344E-02                               t=        2.8
Qu        185 E=     -871.6390301595 steps=   24 RMS= 0.68867E-02                               t=        2.9
symmetry> number of core atoms=      53 core symmetry I    after      185 quenches
 Qu        186 E=    -881.385973791784     steps=  127 RMS= 0.67896E-02 Markov E=    -881.456714422323     t=        2.9
symmetry> initialising origin for     53 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     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      55 core symmetry I    after      186 quenches
 Qu        187 E=    -880.137322068513     steps=  107 RMS= 0.66559E-02 Markov E=    -881.385973791784     t=        2.9
 Qu        188 E=    -873.783801327911     steps=   76 RMS= 0.65255E-02 Markov E=    -881.385973791784     t=        2.9
 Qu        189 E=    -880.253671398225     steps=   78 RMS= 0.58786E-02 Markov E=    -881.385973791784     t=        2.9
 Qu        190 E=    -877.245675473770     steps=  133 RMS= 0.62397E-02 Markov E=    -881.385973791784     t=        2.9
 Qu        191 E=    -881.468255953742     steps=  124 RMS= 0.65832E-02 Markov E=    -881.385973791784     t=        2.9
symmetry> initialising origin for     55 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     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      55 core symmetry I    after      191 quenches
 Qu        192 E=    -874.312266771673     steps=  113 RMS= 0.64443E-02 Markov E=    -881.468255953742     t=        3.0
 Qu        193 E=    -881.456802976977     steps=   86 RMS= 0.61411E-02 Markov E=    -881.468255953742     t=        3.0
symmetry> initialising origin for     55 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=      55 core symmetry I    after      193 quenches
 Qu        194 E=    -872.280034546698     steps=  114 RMS= 0.64983E-02 Markov E=    -881.456802976977     t=        3.0
 Qu        195 E=    -876.480178810527     steps=   96 RMS= 0.65299E-02 Markov E=    -881.456802976977     t=        3.0
 Qu        196 E=    -879.080968345495     steps=  111 RMS= 0.57706E-02 Markov E=    -881.456802976977     t=        3.0
 Qu        197 E=    -875.749666016186     steps=  110 RMS= 0.65678E-02 Markov E=    -881.456802976977     t=        3.0
 Qu        198 E=    -877.705508867441     steps=  128 RMS= 0.60750E-02 Markov E=    -881.456802976977     t=        3.0
 Qu        199 E=    -874.959813787167     steps=   87 RMS= 0.65594E-02 Markov E=    -881.456802976977     t=        3.1
 Qu        200 E=    -879.249608172387     steps=  104 RMS= 0.41487E-02 Markov E=    -881.456802976977     t=        3.1
symmetry> initialising origin for     55 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     8 was     4
Qu        201 E=     -875.4929063101 steps=   20 RMS= 0.59281E-02                               t=        3.1
Qu        202 E=     -876.6304040153 steps=   27 RMS= 0.42527E-02                               t=        3.1
Qu        203 E=     -871.6391232564 steps=   21 RMS= 0.41006E-02                               t=        3.1
Qu        204 E=     -870.6256146675 steps=   21 RMS= 0.37861E-02                               t=        3.1
Qu        205 E=     -870.3670403626 steps=   25 RMS= 0.62974E-02                               t=        3.1
symmetry> number of core atoms=      53 core symmetry I    after      205 quenches
 Qu        206 E=    -876.164107171148     steps=  103 RMS= 0.53010E-02 Markov E=    -879.249608172387     t=        3.1
 Qu        207 E=    -880.253575815924     steps=  120 RMS= 0.60925E-02 Markov E=    -879.249608172387     t=        3.1
symmetry> initialising origin for     53 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     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      55 core symmetry I    after      207 quenches
 Qu        208 E=    -870.776934559609     steps=  141 RMS= 0.64790E-02 Markov E=    -880.253575815924     t=        3.1
 Qu        209 E=    -880.229265718218     steps=   88 RMS= 0.62247E-02 Markov E=    -880.253575815924     t=        3.1
symmetry> initialising origin for     55 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    13 was     4
Qu        210 E=     -881.4566228488 steps=   12 RMS= 0.66120E-02                               t=        3.1
Qu        211 E=     -875.4929455577 steps=   20 RMS= 0.52803E-02                               t=        3.2
Qu        212 E=     -876.6302257920 steps=   24 RMS= 0.59364E-02                               t=        3.2
Qu        213 E=     -871.6391172661 steps=   21 RMS= 0.41437E-02                               t=        3.2
Qu        214 E=     -870.6256066418 steps=   21 RMS= 0.40546E-02                               t=        3.2
symmetry> number of core atoms=      75 core symmetry I    after      214 quenches
 Qu        215 E=    -879.091715120209     steps=   71 RMS= 0.69989E-02 Markov E=    -881.456622848835     t=        3.2
symmetry> initialising origin for     75 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=      55 core symmetry I    after      215 quenches
 Qu        216 E=    -879.010471657992     steps=   85 RMS= 0.62031E-02 Markov E=    -881.456622848835     t=        3.2
 Qu        217 E=    -880.004176042199     steps=   73 RMS= 0.67782E-02 Markov E=    -881.456622848835     t=        3.2
newres> Moving current best minimum to position      1 in the AVOID list E=    -881.7388925    
newres> Energy has not improved since step      116 - reseeding
newres> Parallel run      1 has the highest energy      -881.7388925481
newres> Full reseeding
 Qu        218 E=    -845.107861806171     steps=  450 RMS= 0.67303E-02 Markov E=    -834.033769291613     t=        3.3
 Qu        219 E=    -854.379191566757     steps=  296 RMS= 0.47289E-02 Markov E=    -845.107861806171     t=        3.4
 Qu        220 E=    -841.725223579052     steps=  178 RMS= 0.60014E-02 Markov E=    -854.379191566757     t=        3.4
Acceptance ratio for previous     50 steps=  0.7500  FAC=  1.0500
 Qu        221 E=    -840.530070946705     steps=  263 RMS= 0.51510E-02 Markov E=    -854.379191566757     t=        3.4
 Qu        222 E=    -848.094146329930     steps=  326 RMS= 0.58093E-02 Markov E=    -854.379191566757     t=        3.5
 Qu        223 E=    -851.760659859089     steps=  303 RMS= 0.66267E-02 Markov E=    -854.379191566757     t=        3.5
 Qu        224 E=    -855.908266921190     steps=  157 RMS= 0.68287E-02 Markov E=    -854.379191566757     t=        3.5
 Qu        225 E=    -843.633007101134     steps=  300 RMS= 0.66521E-02 Markov E=    -855.908266921190     t=        3.6
 Qu        226 E=    -857.140865953014     steps=  438 RMS= 0.57100E-02 Markov E=    -855.908266921190     t=        3.6
 Qu        227 E=    -856.754562786950     steps=  158 RMS= 0.53963E-02 Markov E=    -857.140865953014     t=        3.6
 Qu        228 E=    -872.564763016949     steps=  283 RMS= 0.51167E-02 Markov E=    -856.754562786950     t=        3.7
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     6 was     4
Qu        229 E=     -881.5372096438 steps=   27 RMS= 0.69882E-02                               t=        3.7
Qu        230 E=     -876.4978649966 steps=   31 RMS= 0.55959E-02                               t=        3.7
Qu        231 E=     -874.4901153565 steps=   27 RMS= 0.65884E-02                               t=        3.7
Qu        232 E=     -879.8008595416 steps=   30 RMS= 0.41130E-02                               t=        3.7
Qu        233 E=     -874.9247471065 steps=   32 RMS= 0.49557E-02                               t=        3.7
symmetry> number of core atoms=      23 core symmetry I    after      233 quenches
 Qu        234 E=    -877.020953788824     steps=  110 RMS= 0.61672E-02 Markov E=    -881.537209643846     t=        3.7
symmetry> initialising origin for     23 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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu        235 E=     -872.6227840252 steps=  196 RMS= 0.56783E-02                               t=        3.7
Qu        236 E=     -873.9965400446 steps=  353 RMS= 0.55323E-02                               t=        3.8
Qu        237 E=     -844.7585672596 steps=  108 RMS= 0.48077E-02                               t=        3.8
Qu        238 E=     -844.7584957504 steps=  111 RMS= 0.48364E-02                               t=        3.8
Qu        239 E=     -879.2425520755 steps=  139 RMS= 0.67473E-02                               t=        3.8
symmetry> number of core atoms=      18 core symmetry I    after      239 quenches
 Qu        240 E=    -877.397512216376     steps=   63 RMS= 0.55170E-02 Markov E=    -881.537209643846     t=        3.8
 Qu        241 E=    -879.304034550902     steps=   54 RMS= 0.36963E-02 Markov E=    -881.537209643846     t=        3.8
 Qu        242 E=    -881.537090962389     steps=   38 RMS= 0.62195E-02 Markov E=    -881.537209643846     t=        3.8
 Qu        243 E=    -880.622874993220     steps=   53 RMS= 0.43826E-02 Markov E=    -881.537090962389     t=        3.9
 Qu        244 E=    -879.173513638906     steps=   65 RMS= 0.37814E-02 Markov E=    -881.537090962389     t=        3.9
 Qu        245 E=    -877.397528215593     steps=   65 RMS= 0.59353E-02 Markov E=    -881.537090962389     t=        3.9
 Qu        246 E=    -879.747297748589     steps=   51 RMS= 0.65939E-02 Markov E=    -881.537090962389     t=        3.9
 Qu        247 E=    -879.472557054939     steps=   68 RMS= 0.62336E-02 Markov E=    -881.537090962389     t=        3.9
 Qu        248 E=    -875.963265556385     steps=   66 RMS= 0.47810E-02 Markov E=    -881.537090962389     t=        3.9
 Qu        249 E=    -880.622815354243     steps=   75 RMS= 0.61495E-02 Markov E=    -881.537090962389     t=        3.9
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    11 was     4
Qu        250 E=     -881.5372082242 steps=   12 RMS= 0.64864E-02                               t=        3.9
Qu        251 E=     -879.2423783095 steps=   16 RMS= 0.65710E-02                               t=        3.9
Qu        252 E=     -879.2424721278 steps=   18 RMS= 0.56540E-02                               t=        3.9
symmetry> number of core atoms=      18 core symmetry I    after      252 quenches
 Qu        253 E=    -880.274311779966     steps=  181 RMS= 0.58325E-02 Markov E=    -881.537208224167     t=        3.9
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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu        254 E=     -865.5997732209 steps=  224 RMS= 0.66760E-02                               t=        4.0
Qu        255 E=     -853.9839704780 steps=  273 RMS= 0.44022E-02                               t=        4.0
Qu        256 E=     -844.7582216944 steps=  109 RMS= 0.63821E-02                               t=        4.0
Qu        257 E=     -844.7580501150 steps=  116 RMS= 0.63038E-02                               t=        4.0
Qu        258 E=     -876.7428008705 steps=  199 RMS= 0.65793E-02                               t=        4.1
symmetry> number of core atoms=      18 core symmetry I    after      258 quenches
 Qu        259 E=    -878.556321240733     steps=   68 RMS= 0.51784E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        260 E=    -879.747338616271     steps=   53 RMS= 0.49607E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        261 E=    -879.747363913123     steps=   42 RMS= 0.54517E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        262 E=    -877.800631341508     steps=   56 RMS= 0.68856E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        263 E=    -879.173339312724     steps=   59 RMS= 0.55785E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        264 E=    -879.747329859918     steps=   43 RMS= 0.65056E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        265 E=    -878.553209208636     steps=   58 RMS= 0.61930E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        266 E=    -881.537270611467     steps=   42 RMS= 0.47986E-02 Markov E=    -881.537208224167     t=        4.1
 Qu        267 E=    -877.493026190586     steps=  100 RMS= 0.48720E-02 Markov E=    -881.537270611467     t=        4.1
 Qu        268 E=    -877.995144473529     steps=   69 RMS= 0.50701E-02 Markov E=    -881.537270611467     t=        4.1
 Qu        269 E=    -876.574035725192     steps=   70 RMS= 0.62266E-02 Markov E=    -881.537270611467     t=        4.2
 Qu        270 E=    -877.183370143491     steps=   73 RMS= 0.68618E-02 Markov E=    -881.537270611467     t=        4.2
 Qu        271 E=    -879.747279571031     steps=   61 RMS= 0.62093E-02 Markov E=    -881.537270611467     t=        4.2
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    11 was     4
Qu        272 E=     -881.5372484018 steps=   14 RMS= 0.54494E-02                               t=        4.2
Qu        273 E=     -879.2424704490 steps=   18 RMS= 0.67860E-02                               t=        4.2
Qu        274 E=     -879.2424288431 steps=   17 RMS= 0.67306E-02                               t=        4.2
symmetry> number of core atoms=      18 core symmetry I    after      274 quenches
 Qu        275 E=    -876.510757208368     steps=  111 RMS= 0.54092E-02 Markov E=    -881.537248401755     t=        4.2
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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu        276 E=     -863.2170846186 steps=  201 RMS= 0.55771E-02                               t=        4.2
Qu        277 E=     -865.4520190623 steps=  123 RMS= 0.63413E-02                               t=        4.2
Qu        278 E=     -844.7575364763 steps=   93 RMS= 0.66381E-02                               t=        4.2
Qu        279 E=     -844.7585046048 steps=  115 RMS= 0.59964E-02                               t=        4.3
Qu        280 E=     -870.6696885299 steps=  231 RMS= 0.56770E-02                               t=        4.3
symmetry> number of core atoms=      18 core symmetry I    after      280 quenches
 Qu        281 E=    -879.472629254141     steps=   42 RMS= 0.55451E-02 Markov E=    -881.537248401755     t=        4.3
 Qu        282 E=    -881.537272072859     steps=   54 RMS= 0.60823E-02 Markov E=    -881.537248401755     t=        4.3
 Qu        283 E=    -879.173311480625     steps=   61 RMS= 0.67038E-02 Markov E=    -881.537272072859     t=        4.3
 Qu        284 E=    -879.170743989569     steps=   61 RMS= 0.61359E-02 Markov E=    -881.537272072859     t=        4.3
 Qu        285 E=    -879.149007592317     steps=   49 RMS= 0.68244E-02 Markov E=    -881.537272072859     t=        4.3
 Qu        286 E=    -881.537189102243     steps=   42 RMS= 0.64507E-02 Markov E=    -881.537272072859     t=        4.3
newres> Moving current best minimum to position      2 in the AVOID list E=    -881.5372721    
newres> Energy has not improved since step      159 - reseeding
newres> Parallel run      1 has the highest energy      -881.5372720729
newres> Full reseeding
 Qu        287 E=    -838.089505446576     steps=  415 RMS= 0.62704E-02 Markov E=    -828.699826422041     t=        4.5
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        288 E=    -848.042263268621     steps=  308 RMS= 0.61359E-02 Markov E=    -838.089505446576     t=        4.5
 Qu        289 E=    -851.747004479483     steps=  409 RMS= 0.67710E-02 Markov E=    -848.042263268621     t=        4.5
 Qu        290 E=    -844.714337796213     steps=  243 RMS= 0.66765E-02 Markov E=    -851.747004479483     t=        4.6
 Qu        291 E=    -852.498467981585     steps=  417 RMS= 0.69232E-02 Markov E=    -851.747004479483     t=        4.6
 Qu        292 E=    -852.840218734210     steps=  265 RMS= 0.61748E-02 Markov E=    -852.498467981585     t=        4.7
 Qu        293 E=    -855.551546634376     steps=  231 RMS= 0.69856E-02 Markov E=    -852.840218734210     t=        4.7
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     9
Qu        294 E=     -876.9671798431 steps=  302 RMS= 0.68099E-02                               t=        4.7
Qu        295 E=     -863.0093883332 steps=  168 RMS= 0.57629E-02                               t=        4.8
Qu        296 E=     -856.1038112742 steps=  139 RMS= 0.67723E-02                               t=        4.8
Qu        297 E=     -880.3643101749 steps=  226 RMS= 0.58818E-02                               t=        4.8
Qu        298 E=     -854.7704298195 steps=  324 RMS= 0.49416E-02                               t=        4.9
symmetry> number of core atoms=      13 core symmetry I    after      298 quenches
 Qu        299 E=    -880.425679211349     steps=  156 RMS= 0.41516E-02 Markov E=    -880.364310174882     t=        4.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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     5
symmetry> no possibilities with complete orbits filled, number in core=     139
symmetry> number of core atoms=      55 core symmetry I h  after      299 quenches
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -883.4752491        -881.7388925    
 Qu        300 E=    -883.475249060797     steps=  149 RMS= 0.57689E-02 Markov E=    -880.425679211349     t=        4.9
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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     5
symmetry> no possibilities with complete orbits filled, number in core=     142
symmetry> number of core atoms=      55 core symmetry I h  after      300 quenches
 Qu        301 E=    -882.956390047512     steps=  137 RMS= 0.58401E-02 Markov E=    -883.475249060797     t=        4.9
Acceptance ratio for previous     50 steps=  0.8182  FAC=  1.0500
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -886.5071207        -883.4752491    
 Qu        302 E=    -886.507120707918     steps=  132 RMS= 0.69372E-02 Markov E=    -883.475249060797     t=        5.0
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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     5
symmetry> no possibilities with complete orbits filled, number in core=     142
symmetry> number of core atoms=      55 core symmetry I h  after      302 quenches
 Qu        303 E=    -886.154827414489     steps=   93 RMS= 0.68274E-02 Markov E=    -886.507120707918     t=        5.0
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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     5
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -893.3100875        -886.5071207    
gsaveit> Target hit after             304 quenches           38394 function calls.
gsaveit> Energy=     -893.3100875267 target=     -893.3102580000
Qu        304 E=     -893.3100875267 steps=   20 RMS= 0.62481E-02                               t=        5.0
symmetry> number of core atoms=      55 core symmetry I h  after      304 quenches
Acceptance ratio for run=     0.46087 Step=     0.42000 Angular step factor=     0.44000 T=     0.90000
1 305 38394         4.9954980000
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=    -893.3102579     steps=   41 RMS force=  0.8173288E-05 time=        5.00
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -893.3102579    
time elapsed                5.0 seconds
Number of potential calls              38439
