Starting serial execution
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
 reallocating MSBCOORDS
 reallocating MSBE
 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     75 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 
keywords> Using guidesym inverse quadratic function
keywords> guide symmetry group C5  exponent, magnitude, RMS switch:        3.0000000000        6.0000000000        0.0075000000
keywords> Use guidesym analysis to suggest quench configurations; sigma=     3.000000000    
keywords> optimise orientation of point group reference frame for guide symmetry:
          BH steps, RMS convergence, maximum LBFGS iterations and step size:      5    0.1000000000E-05    50    0.2000000000    
io1> Initial coordinates:
 DU        1.5298761614       -0.1063839667        0.4042227295
 DU        0.8611668134       -1.3338924837       -0.8180240795
 DU       -0.9706275251       -0.8823088762       -0.7932907831
 DU       -0.1014536375       -0.5695554688       -1.3196167937
 DU       -1.1657678461        0.3747758140       -1.2060010819
 DU        1.1203687961       -0.1482252613        0.6681481551
 DU        0.9346791212        1.6281947324        1.4883186398
 DU       -0.5188955787        0.3461873682        0.5221095394
 DU        0.6381697964       -0.5488346779        0.9610920188
 DU       -0.1201723398        1.4577291701        0.4475493341
 DU       -0.3544867204       -0.3744824447        0.7211567740
 DU       -1.5365620107       -1.3726899172       -0.0322714655
 DU        0.9463111565        0.9575642751       -1.2074949994
 DU        0.5256368943       -0.2971686424       -1.0513926829
 DU        0.8537325915       -0.8016336615        0.5178062455
 DU        0.1265698204        0.7062906901        1.6445454165
 DU       -0.1652741088       -0.4333330577        1.3970517994
 DU       -0.8486057482        1.5738861259       -0.8104609452
 DU       -0.5980070851       -1.4781685738        0.4886066662
 DU        0.4241841997        0.5688442893        0.3964689319
 DU        0.1366988452        0.1427204482        0.7663879667
 DU        1.1248394359        0.9201646540       -1.6611937334
 DU        0.1173189808        1.1527504564       -1.1588075185
 DU        1.4774321703       -1.4871059869       -1.2087499510
 DU        0.9759414362       -0.5329052527        0.4578957238
 DU        1.4955469756        1.1406077336        1.2055485999
 DU       -1.3976451049       -1.3925848438       -1.3889881272
 DU       -0.1426697969       -0.6253124534       -1.0112507452
 DU        1.1969514440       -1.5840429524       -0.1919718682
 DU       -0.2448207742        0.3005805382        0.6140855751
 DU        0.7981205486       -0.4434129459       -1.0255083072
 DU        1.6695559432        1.2374511088        1.0036539488
 DU       -0.0522070100       -1.7029579960       -0.6741992601
 DU       -1.6209118658        1.7011526764        0.9440844731
 DU       -0.8986825276        0.4889252596        1.6515182569
 DU        0.3970340599        1.0106060931        0.8774580856
 DU        1.0917331543       -0.1004701332        0.7574684863
 DU        1.5442545815       -1.3462945039       -0.6929585560
 DU       -1.6944271885        0.1994142879       -0.1905806179
 DU       -1.4216988886       -0.1441591961       -1.1660076379
 DU        0.1249709161       -1.2977419990       -1.4765797690
 DU       -0.6675338084        1.4788791693       -0.7788981064
 DU        0.3400223963       -0.0350980375       -1.3526829189
 DU        1.4721302204        0.5187190945        1.3048209473
 DU       -1.3803585722       -1.3203314300       -1.3636210414
 DU        0.1174430280        1.4944722264        0.2246023489
 DU        0.6895855955        0.3570816886        0.8614458939
 DU       -1.6159827674        0.1416216364        0.0378862936
 DU       -1.5808445984       -1.1520215248        0.4959911322
 DU       -0.9790833059        0.2822216455        0.1064463404
 DU        0.0860427927        0.3311248670       -0.9352488061
 DU       -0.5871315928        0.6499662015        1.5672097003
 DU        1.6479421993       -1.1016634873        1.3585809070
 DU       -0.9704500521        0.2922081111       -1.2947673720
 DU       -0.6061018417       -0.9543671583       -0.9676452585
 DU        1.4951766179       -0.6397611095       -1.2922247843
 DU       -0.2026836504        0.9844139528       -0.9954419781
 DU       -1.4341949072        1.1691971279       -0.3358347245
 DU       -0.4096501140        0.2225112883        0.7432229274
 DU       -1.2583520972       -0.3365433020       -1.4825222237
 DU        1.6446447188        1.5000670391       -0.1958373914
 DU        0.5946614828       -1.0189010690       -1.7186588162
 DU        0.5931092227        1.3659504646        1.3790287536
 DU        0.5659980247        1.5778106659       -0.7833373102
 DU       -1.0319447457        0.9280554149        1.2174755998
 DU        1.6423418294       -0.5810219131       -0.5425032424
 DU        0.2537151854        0.5319038866       -1.6885437393
 DU       -1.0222149224       -1.6116953303        1.5908427945
 DU       -0.3643171575        0.3571894887        0.8873237140
 DU        1.5112142159        0.0671595527       -1.5956558208
 DU        0.0547536836       -1.5259220452       -1.4275562959
 DU       -0.0043628938       -1.6236121113        0.8088642766
 DU        1.3664450340        0.3057655273       -1.2110087528
 DU        1.4176502706        0.4677803739        1.6369829275
 DU        0.3545254057       -0.4834224547       -1.2657086807
  75 LJ atoms
io1> Container radius=        4.8610434366
In run   1 temperature will be fixed - see below for value
BH perturbation range and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.4500      0.4100
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     0.8000000000E-02
Final  quench tolerance for RMS gradient     0.1000000000E-04
Energy difference criterion for minima=        0.0030000000
Maximum number of iterations: sloppy quenches  1500 final quenches  1500
Run   1:  90000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -397.4923304165 
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     10 steps
Runs will be reseeded if the current minimum comes within       4.00 of up to     20 previous minima
CSMinit> Set up guide symmetry for point group C5 order=     5
main> point group order=       5
symmetry operation        1
     1.000000000         0.000000000         0.000000000    
     0.000000000         1.000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        2
    0.3090169944       -0.9510565163         0.000000000    
    0.9510565163        0.3090169944         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        3
   -0.8090169944       -0.5877852523         0.000000000    
    0.5877852523       -0.8090169944         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        4
   -0.8090169944        0.5877852523         0.000000000    
   -0.5877852523       -0.8090169944         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        5
    0.3090169944        0.9510565163         0.000000000    
   -0.9510565163        0.3090169944         0.000000000    
     0.000000000         0.000000000         1.000000000    
mc> Calculating initial energy
mc> calling guidesymopt
guidesymopt> initial guidesym value for identity orientation=    -3230.906789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -3247.023885    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -3247.023885     iterations=    11 aa     0.155523       -0.675686E-01    0.322959    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -3177.478764     iterations=    26 aa    -0.901127        -1.00375         1.99380    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -3247.023885     iterations=    22 aa     0.150861        0.205699         3.00909    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -3160.748948     iterations=    10 aa     -1.60382        0.114831         1.18443    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -3177.478764     iterations=     9 aa      1.56559        -1.37292       -0.524616    
guidesymopt> BEST orientation guidesym value     -3247.023885     for aa     0.1508610141        0.2056987702         3.009086507     acc/rej=     2     3
mc> initial energy=    0.7517217926E+14
guidesymcheck> called for configuration with energy=    0.7517217926E+14 RMS=     0.000000000    
guidesymcheck> mean and sd:         0.2638782373        0.2058609921 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2675968084        0.2236421641 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       7        1.0183735919        1.4394594466    67155.6357032371
      34        1.1286187133        1.9367703768       -2.6448653849
guidesymcheck> suggest replacing atom       34 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -392.1774548        0.1000000000E+11
guidesymcheck> suggest Qu          1 E=     -392.1774548450 steps=  296 RMS= 0.66318E-02                               t=        0.1
guidesymcheck> suggest replacing atom        7 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu          2 E=     -379.5784071064 steps=  506 RMS= 0.52032E-02                               t=        0.1
guidesymcheck> mean and sd:         0.3068374151        0.2894433525 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      34        1.2898944662        3.2266648430       -8.8607742244
       7        1.4336883671        2.8731478137       -8.8146338166
guidesymcheck> suggest replacing atom        7 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu          3 E=     -384.6956297131 steps=  410 RMS= 0.74895E-02                               t=        0.2
guidesymcheck> suggest replacing atom       34 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -392.2895573        -392.1774548    
guidesymcheck> suggest Qu          4 E=     -392.2895572511 steps=  369 RMS= 0.79221E-02                               t=        0.3
guidesymcheck> mean and sd:         0.2645931538        0.2313058507 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      34        1.3242037140        4.5508685570       -9.5882926749
guidesymcheck> new minimum improves the energy from     0.7517217926E+14 to     -392.2895573    
mc> calling initial quench
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu          4 E=    -392.289774506231     steps=   80 RMS= 0.73209E-02 Markov E=    -392.289774506231     t=        0.3
 mc> Starting run of   90000000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
guidesymopt> initial guidesym value for identity orientation=    -2588.843324    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2658.149424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2562.538622     iterations=    10 aa      1.51041       -0.780539        -1.78726    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2658.149424     iterations=     9 aa     0.566367         3.01653       -0.236530    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2555.422031     iterations=     8 aa     0.989962        -1.70202        -1.13830    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2658.149424     iterations=    10 aa     0.618687E-01   -0.167111        -1.27695    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2560.205287     iterations=    12 aa     -2.50233        0.181433        0.205509    
guidesymopt> BEST orientation guidesym value     -2658.149424     for aa     0.5663670509         3.016531011       -0.2365300282     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -392.2897745     RMS=    0.7320921501E-02
guidesymcheck> mean and sd:         0.0866204308        0.2815497119 atoms      3.0000     sigma from the mean for op        2 above threshold=       6
      64        1.0011679177        1.0011679177       -7.2771083605
      57        1.0018626441        1.0018626441       -6.4624060977
      73        1.0079602819        1.0079602819       -7.4724030109
      32        1.0369997259        1.0369997259       -5.1470267914
      67        1.0534564947        1.0534564947       -5.4341766997
      52        1.1399760518        1.1399760518       -4.4418679313
guidesymcheck> suggest replacing atom       52 with missing image for atom       64
guidesymcheck> suggest replacing atom       67 with missing image for atom       57
guidesymcheck> suggest replacing atom       32 with missing image for atom       73
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -396.2383972        -392.2897745    
guidesymcheck> suggest Qu          5 E=     -396.2383972269 steps=   73 RMS= 0.76213E-02                               t=        0.3
guidesymcheck> suggest replacing atom       64 with missing image for atom       52
guidesymcheck> suggest replacing atom       57 with missing image for atom       67
guidesymcheck> suggest replacing atom       73 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu          6 E=     -388.9035526187 steps=  122 RMS= 0.77394E-02                               t=        0.3
guidesymcheck> mean and sd:         0.0872171847        0.2666573216 atoms      3.0000     sigma from the mean for op        3 above threshold=       6
      57        0.9348010650        1.9366637091       -7.4000682726
      23        0.9370402984        0.9404277766       -8.3702184404
      64        0.9482992694        1.9494671871       -4.6379709485
      67        1.0019727248        2.0554292196       -5.3318082171
      32        1.0401749153        2.0771746411       -4.5643444327
      52        1.0771021231        2.2170781748       -4.5276738299
guidesymcheck> suggest replacing atom       52 with missing image for atom       57
guidesymcheck> suggest replacing atom       32 with missing image for atom       23
guidesymcheck> suggest replacing atom       67 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu          7 E=     -396.1928970361 steps=   69 RMS= 0.78769E-02                               t=        0.3
guidesymcheck> suggest replacing atom       57 with missing image for atom       52
guidesymcheck> suggest replacing atom       23 with missing image for atom       32
guidesymcheck> suggest replacing atom       64 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu          8 E=     -390.9904070368 steps=  128 RMS= 0.72035E-02                               t=        0.3
guidesymcheck> mean and sd:         0.0873610732        0.2676695329 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      64        0.9060607948        2.8555279819       -7.4131531223
      60        0.9706001783        0.9840897178       -7.4090627024
      67        1.0002714257        3.0557006453       -7.4127279691
      52        1.0821740876        3.2992522624       -4.4241309392
      32        1.1023872428        3.1795618840       -4.4570901579
guidesymcheck> suggest replacing atom       32 with missing image for atom       64
guidesymcheck> suggest replacing atom       52 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu          9 E=     -395.3119051355 steps=   79 RMS= 0.64661E-02                               t=        0.4
guidesymcheck> suggest replacing atom       64 with missing image for atom       32
guidesymcheck> suggest replacing atom       60 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         10 E=     -386.7834642459 steps=  131 RMS= 0.62327E-02                               t=        0.4
guidesymcheck> mean and sd:         0.0879406155        0.2866050965 atoms      3.0000     sigma from the mean for op        5 above threshold=       6
      57        0.9742726451        3.7996246645       -5.3753072032
      64        0.9778107369        3.8333387188       -4.4453593473
      67        1.0037176867        4.0594183320       -5.2832676161
      45        1.0798682349        1.0970573467       -7.3165764166
      52        1.1045626252        4.4038148876       -4.4265938521
      32        1.2002050366        4.3797669206       -4.4900763690
guidesymcheck> suggest replacing atom       32 with missing image for atom       57
guidesymcheck> suggest replacing atom       52 with missing image for atom       64
guidesymcheck> suggest replacing atom       45 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         11 E=     -392.4193556063 steps=   94 RMS= 0.76868E-02                               t=        0.4
guidesymcheck> suggest replacing atom       57 with missing image for atom       32
guidesymcheck> suggest replacing atom       64 with missing image for atom       52
guidesymcheck> suggest replacing atom       67 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         12 E=     -390.6733350231 steps=  101 RMS= 0.76320E-02                               t=        0.4
guidesymcheck> new minimum improves the energy from     -392.2897745     to     -396.2383972    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         13 E=    -389.500495659927     steps=  130 RMS= 0.57581E-02 Markov E=    -396.238397226852     t=        0.4
guidesymopt> initial guidesym value for identity orientation=    -2623.741763    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2693.197819    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2585.662476     iterations=     6 aa     0.319927         1.79439         1.93796    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2592.395905     iterations=     8 aa     0.243910        -1.59876         1.07493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2586.080939     iterations=     8 aa     0.565569        -1.38559        0.478080    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2591.388602     iterations=     8 aa     -1.34103        -1.67451        -1.93904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2592.036799     iterations=    13 aa     -1.45149       -0.625026        0.302419E-01
guidesymopt> BEST orientation guidesym value     -2693.197819     for aa     -1.374158716        -2.857180532        0.2382452694     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -396.2383972     RMS=    0.5758087457E-02
guidesymcheck> mean and sd:         0.0297737564        0.1658765808 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      67        1.0288630587        1.0288630587       -6.3904476470
      52        1.0348990956        1.0348990956       -6.3367172000
guidesymcheck> suggest replacing atom       52 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         14 E=     -395.1499169911 steps=   75 RMS= 0.66990E-02                               t=        0.4
guidesymcheck> suggest replacing atom       67 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         15 E=     -395.0929671751 steps=   75 RMS= 0.72021E-02                               t=        0.5
guidesymcheck> mean and sd:         0.0559552302        0.2123565534 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      57        0.9248989581        0.9309027979       -6.3296136098
      64        0.9418326371        0.9471876921       -6.3462348531
      67        0.9599140853        1.9887771439       -5.2805424331
      52        0.9747608828        2.0096599784       -5.2792766229
guidesymcheck> suggest replacing atom       52 with missing image for atom       57
guidesymcheck> suggest replacing atom       67 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         16 E=     -396.1928974661 steps=   66 RMS= 0.74196E-02                               t=        0.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       52
guidesymcheck> suggest replacing atom       64 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         17 E=     -396.1928658253 steps=   68 RMS= 0.74895E-02                               t=        0.5
guidesymcheck> mean and sd:         0.0578865687        0.2204535494 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      52        0.9756937383        2.9853537166       -6.3401902347
      64        0.9877881865        1.9349758786       -6.3401112755
      57        0.9901421405        1.9210449384       -6.3378731964
      67        0.9926328893        2.9814100332       -6.3372659699
guidesymcheck> suggest replacing atom       67 with missing image for atom       52
guidesymcheck> suggest replacing atom       57 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         18 E=     -394.0058289046 steps=   72 RMS= 0.77757E-02                               t=        0.5
guidesymcheck> suggest replacing atom       52 with missing image for atom       67
guidesymcheck> suggest replacing atom       64 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         19 E=     -394.0058987079 steps=   73 RMS= 0.39720E-02                               t=        0.5
guidesymcheck> mean and sd:         0.0295220694        0.1643587426 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      57        1.0159570089        2.9370019472       -5.2851198020
      64        1.0289286190        2.9639044976       -5.2797606897
guidesymcheck> suggest replacing atom       64 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         20 E=     -395.0930129189 steps=   74 RMS= 0.68498E-02                               t=        0.5
guidesymcheck> suggest replacing atom       57 with missing image for atom       64
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         21 E=     -395.1499355460 steps=   73 RMS= 0.74671E-02                               t=        0.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         22 E=    -391.419814784919     steps=  135 RMS= 0.76955E-02 Markov E=    -396.238397226852     t=        0.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         23 E=    -396.238452967105     steps=  116 RMS= 0.53816E-02 Markov E=    -396.238397226852     t=        0.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         24 E=    -393.315810597813     steps=  129 RMS= 0.73211E-02 Markov E=    -396.238452967105     t=        0.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         25 E=    -396.238352938984     steps=  145 RMS= 0.72571E-02 Markov E=    -396.238452967105     t=        0.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         26 E=    -395.088274163319     steps=  261 RMS= 0.76585E-02 Markov E=    -396.238352938984     t=        0.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         27 E=    -381.972459015474     steps=  372 RMS= 0.56004E-02 Markov E=    -396.238352938984     t=        0.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         28 E=    -396.238458693153     steps=  115 RMS= 0.63272E-02 Markov E=    -396.238352938984     t=        0.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         29 E=    -392.249577183789     steps=  265 RMS= 0.70096E-02 Markov E=    -396.238458693153     t=        0.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         30 E=    -396.238415575601     steps=  141 RMS= 0.78017E-02 Markov E=    -396.238458693153     t=        0.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         31 E=    -396.238479821756     steps=  114 RMS= 0.45512E-02 Markov E=    -396.238415575601     t=        0.8
newres> Moving current best minimum to position      1 in the AVOID list E=    -396.2384798    
newres> Energy has not improved since step        0 - reseeding
newres> Parallel run      1 has the highest energy      -396.2384798218
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2564.052539    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2574.051297    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2559.142115     iterations=     9 aa     0.245858        0.471503        0.831060    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2539.488836     iterations=    13 aa      1.29386         1.45113         1.22969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2538.348613     iterations=    21 aa      1.57691        0.292458       -0.419423    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2565.238709     iterations=    16 aa     -1.09186        -2.44338       -0.585421E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2557.772528     iterations=     9 aa     0.607082        0.703884       -0.436920    
guidesymopt> BEST orientation guidesym value     -2574.051297     for aa     0.1359967558       -0.7227653096E-01    0.4857753999E-03 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -381.9868816     RMS=    0.6113131891E-02
guidesymcheck> mean and sd:         0.2057469590        0.1475823497 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        0.7735455044        0.7735455044       -6.4269996535
guidesymcheck> mean and sd:         0.2099507579        0.1375349576 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        0.6747577231        1.0013156596       -6.6187576375
guidesymcheck> mean and sd:         0.2089599740        0.1348641997 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2066283694        0.1515397967 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      66        0.6935229659        2.1388405209       -6.3793956742
      30        0.7842099525        1.7318889922       -5.3961282905
guidesymcheck> suggest replacing atom       30 with missing image for atom       66
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         32 E=     -382.1435561224 steps=  299 RMS= 0.77912E-02                               t=        0.9
guidesymcheck> suggest replacing atom       66 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         33 E=     -382.9867395630 steps=  237 RMS= 0.69376E-02                               t=        1.0
guidesymcheck> new minimum improves the energy from     -381.9868816     to     -382.9867396    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         34 E=    -381.661480375304     steps=  640 RMS= 0.79778E-02 Markov E=    -382.986739562964     t=        1.0
guidesymopt> initial guidesym value for identity orientation=    -2560.138883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2584.564763    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2548.139070     iterations=    10 aa     0.158108        0.853037        -2.29603    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2544.647087     iterations=    11 aa     -2.18121         1.47654        0.487712    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2529.002701     iterations=     9 aa     -1.36502         1.46039         1.08103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2544.647087     iterations=    14 aa    -0.137337       -0.601767        -1.05183    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2547.441522     iterations=    10 aa     -2.76965       -0.610766        -1.07382    
guidesymopt> BEST orientation guidesym value     -2584.564763     for aa     0.1501495314       -0.8820079169E-01    0.3218824031E-03 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -381.6614804     RMS=    0.7977814428E-02
guidesymcheck> mean and sd:         0.1658310216        0.1353555796 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      37        0.6239437413        0.6239437413       -7.5894323016
      30        0.6685037298        0.6685037298       -6.2394495987
guidesymcheck> suggest replacing atom       30 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         35 E=     -384.5422722328 steps=  314 RMS= 0.69784E-02                               t=        1.1
guidesymcheck> suggest replacing atom       37 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         36 E=     -381.7942856444 steps=  260 RMS= 0.79458E-02                               t=        1.1
guidesymcheck> mean and sd:         0.1639345546        0.1300749189 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        0.6702670733        1.3387708031       -6.4031186871
guidesymcheck> mean and sd:         0.1638648495        0.1280602616 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      69        0.6373860422        1.2979530483      -11.2605095450
guidesymcheck> mean and sd:         0.1583682743        0.1149761052 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
guidesymcheck> new minimum improves the energy from     -381.6614804     to     -384.5422722    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         37 E=    -384.702672328210     steps=  359 RMS= 0.77745E-02 Markov E=    -384.542272232806     t=        1.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2571.435541    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2646.840197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2562.635291     iterations=    12 aa      1.68286         2.17522        0.276601    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2547.817896     iterations=    14 aa    -0.812790       -0.592965         1.31302    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2646.840197     iterations=    13 aa     0.840957E-01   -0.171368        -1.25329    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2541.476689     iterations=    11 aa     -1.40499       -0.469828       -0.849228    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2555.259344     iterations=     9 aa    -0.674842         2.74731        -1.00584    
guidesymopt> BEST orientation guidesym value     -2646.840197     for aa     0.8409569367E-01   -0.1713681756        -1.253294509     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -384.7026723     RMS=    0.7774542218E-02
guidesymcheck> mean and sd:         0.0714400590        0.2483019419 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      67        0.9821945566        0.9821945566       -6.3853784515
      12        1.0265404329        1.0265404329       -6.0026067811
       1        1.0585767852        1.0585767852       -6.4653853544
      63        1.1132754918        1.1132754918       -5.0421226519
guidesymcheck> suggest replacing atom       63 with missing image for atom       67
guidesymcheck> suggest replacing atom        1 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         38 E=     -385.4767214414 steps=  150 RMS= 0.57440E-02                               t=        1.2
guidesymcheck> suggest replacing atom       67 with missing image for atom       63
guidesymcheck> suggest replacing atom       12 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         39 E=     -386.1015174469 steps=  128 RMS= 0.68354E-02                               t=        1.2
guidesymcheck> mean and sd:         0.0947875586        0.2651206135 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      30        0.9389592599        0.9396994033       -7.1608657354
      67        0.9554669567        1.9376615133       -5.0908463759
      52        1.0008726961        1.0019210698       -6.4540921864
       1        1.0031634876        2.0617402728       -6.3244146562
      19        1.0664503439        1.0773142870       -5.2063126251
guidesymcheck> suggest replacing atom       19 with missing image for atom       30
guidesymcheck> suggest replacing atom        1 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         40 E=     -384.9309814438 steps=  160 RMS= 0.75929E-02                               t=        1.2
guidesymcheck> suggest replacing atom       30 with missing image for atom       19
guidesymcheck> suggest replacing atom       67 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         41 E=     -383.7071334776 steps=  125 RMS= 0.77701E-02                               t=        1.3
guidesymcheck> mean and sd:         0.0943990997        0.2634476989 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      30        0.9122510696        1.8519504729       -5.7408834306
      52        0.9844659303        1.9863870001       -7.1305652187
      12        0.9927256611        2.0317422587       -5.7783856740
      37        1.0211878245        1.0234495123       -6.5045897564
       1        1.0398260196        3.1015662924       -7.1967790274
guidesymcheck> suggest replacing atom        1 with missing image for atom       30
guidesymcheck> suggest replacing atom       37 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         42 E=     -385.8666560796 steps=  147 RMS= 0.41404E-02                               t=        1.3
guidesymcheck> suggest replacing atom       30 with missing image for atom        1
guidesymcheck> suggest replacing atom       52 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         43 E=     -385.7265115384 steps=  134 RMS= 0.78378E-02                               t=        1.3
guidesymcheck> mean and sd:         0.0711640718        0.2483309746 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      19        0.9611168913        2.0570759457       -5.8754780546
      37        0.9934178020        2.0168673143       -6.0197257732
      52        1.0169776334        3.0033646335       -7.0743507705
      63        1.2114392715        2.3558356954       -5.0755532370
guidesymcheck> suggest replacing atom       63 with missing image for atom       19
guidesymcheck> suggest replacing atom       52 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         44 E=     -384.8340310429 steps=  139 RMS= 0.65816E-02                               t=        1.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       63
guidesymcheck> suggest replacing atom       37 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         45 E=     -386.7852245107 steps=  133 RMS= 0.71009E-02                               t=        1.3
guidesymcheck> new minimum improves the energy from     -384.7026723     to     -386.7852245    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         46 E=    -387.639250964935     steps=  169 RMS= 0.73466E-02 Markov E=    -386.785224510654     t=        1.3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2575.063474    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2645.278931    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2561.206587     iterations=     8 aa    -0.999464        -1.18884         1.19111    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2645.278931     iterations=    10 aa      1.86501        -2.71445        0.134901    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2577.530828     iterations=     9 aa     -1.03943        0.517237        -1.74565    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2583.344105     iterations=    11 aa     0.339877E-01     2.64468        0.374476    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2556.835414     iterations=     9 aa      1.34966        -2.64631        0.947626    
guidesymopt> BEST orientation guidesym value     -2645.278931     for aa      1.865011949        -2.714447718        0.1349009772     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -387.6392510     RMS=    0.7346638268E-02
guidesymcheck> mean and sd:         0.1036254260        0.3124689055 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      11        1.0508974633        1.0508974633       -6.0538842962
      12        1.0763194586        1.0763194586       -5.9739894007
      15        1.0779741053        1.0779741053       -6.3603773439
       6        1.0854293603        1.0854293603       -7.3854936235
      63        1.1852195199        1.1852195199       -5.3521490828
guidesymcheck> suggest replacing atom       63 with missing image for atom       11
guidesymcheck> suggest replacing atom        6 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         47 E=     -387.7471994365 steps=   78 RMS= 0.78389E-02                               t=        1.4
guidesymcheck> suggest replacing atom       11 with missing image for atom       63
guidesymcheck> suggest replacing atom       12 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         48 E=     -388.3030927719 steps=   65 RMS= 0.79514E-02                               t=        1.4
guidesymcheck> mean and sd:         0.1177621709        0.3210499349 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      73        1.0821105723        1.0851042507       -7.4409923960
      63        1.2647756424        2.4499951623       -5.3951732496
guidesymcheck> suggest replacing atom       63 with missing image for atom       73
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         49 E=     -390.4926765636 steps=   68 RMS= 0.68826E-02                               t=        1.4
guidesymcheck> suggest replacing atom       73 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         50 E=     -385.8790428938 steps=   71 RMS= 0.76598E-02                               t=        1.4
guidesymcheck> mean and sd:         0.1165682859        0.3171564650 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      63        1.2164701945        3.6664653568       -5.3323545587
guidesymcheck> mean and sd:         0.1013456651        0.3054124989 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
       1        1.0215150450        1.0407209123       -6.4202611197
      32        1.0232258459        2.0608916286       -7.2759291253
      67        1.0485716275        2.1031296285       -6.0922273819
      58        1.0968384307        2.1262496432       -5.3521953347
      63        1.1575742470        4.8240396038       -5.3323545587
guidesymcheck> suggest replacing atom       63 with missing image for atom        1
guidesymcheck> suggest replacing atom       58 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         51 E=     -388.4442197249 steps=   71 RMS= 0.75394E-02                               t=        1.4
guidesymcheck> suggest replacing atom        1 with missing image for atom       63
guidesymcheck> suggest replacing atom       32 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         52 E=     -389.1081973855 steps=   81 RMS= 0.66730E-02                               t=        1.4
guidesymcheck> new minimum improves the energy from     -387.6392510     to     -390.4926766    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         53 E=    -390.125764138807     steps=  172 RMS= 0.59323E-02 Markov E=    -390.492676563642     t=        1.4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2582.021333    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2653.275888    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2539.192256     iterations=    14 aa      1.99517        0.399158        -2.46245    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2559.813023     iterations=     8 aa      2.58749        -1.26538        0.414372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2582.250894     iterations=    26 aa    -0.128262       -0.545108        0.554957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2555.530291     iterations=    17 aa     -1.19417        0.796778        -1.70500    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2543.928037     iterations=    13 aa      1.98387        -1.16239        0.330577    
guidesymopt> BEST orientation guidesym value     -2653.275888     for aa     0.1537099433       -0.8314096987E-01   -0.1732707164E-02 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -390.1257641     RMS=    0.5932342038E-02
guidesymcheck> mean and sd:         0.0748144334        0.2620286601 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      12        0.9851666126        0.9851666126       -5.9745476078
      32        1.0019194951        1.0019194951       -7.2177986129
       1        1.0024214984        1.0024214984       -6.3918329370
      67        1.0264139197        1.0264139197       -7.2197877671
      56        1.2386104110        1.2386104110       -3.9730823571
guidesymcheck> suggest replacing atom       56 with missing image for atom       12
guidesymcheck> suggest replacing atom       67 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         54 E=     -389.7089927485 steps=   71 RMS= 0.46328E-02                               t=        1.5
guidesymcheck> suggest replacing atom       12 with missing image for atom       56
guidesymcheck> suggest replacing atom       32 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         55 E=     -389.2736593871 steps=   96 RMS= 0.48852E-02                               t=        1.5
guidesymcheck> mean and sd:         0.1161487654        0.3016842196 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      67        1.0298910963        2.0563050160       -7.1142818924
      56        1.2412812647        2.4798916757       -4.0691413612
guidesymcheck> suggest replacing atom       56 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         56 E=     -393.1623122969 steps=   67 RMS= 0.69824E-02                               t=        1.5
guidesymcheck> suggest replacing atom       67 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         57 E=     -386.9013849329 steps=   92 RMS= 0.66062E-02                               t=        1.5
guidesymcheck> mean and sd:         0.1137820521        0.2946444200 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      11        1.0349797881        1.0480166375       -7.4340175268
      56        1.1683783351        3.6482700108       -3.9611448915
guidesymcheck> suggest replacing atom       56 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         58 E=     -393.1659911951 steps=   67 RMS= 0.73147E-02                               t=        1.5
guidesymcheck> suggest replacing atom       11 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         59 E=     -386.6991869520 steps=   84 RMS= 0.60464E-02                               t=        1.5
guidesymcheck> mean and sd:         0.0742652179        0.2591641122 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      37        0.9813822008        1.9102706538       -6.3464715176
      15        1.0029733937        1.9249728217       -6.2848816757
      11        1.0263167862        2.0743334237       -3.9781382252
      12        1.0848287784        3.9985615051       -5.9781475839
      56        1.1178396167        4.7661096275       -3.6829333031
guidesymcheck> suggest replacing atom       56 with missing image for atom       37
guidesymcheck> suggest replacing atom       12 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         60 E=     -391.7346571456 steps=   71 RMS= 0.49975E-02                               t=        1.5
guidesymcheck> suggest replacing atom       37 with missing image for atom       56
guidesymcheck> suggest replacing atom       15 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         61 E=     -390.8489975112 steps=  167 RMS= 0.65457E-02                               t=        1.5
guidesymcheck> new minimum improves the energy from     -390.1257641     to     -393.1659912    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         62 E=    -391.619665125218     steps=  155 RMS= 0.76739E-02 Markov E=    -393.165991195150     t=        1.6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2595.429385    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2673.407315    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2564.443019     iterations=    12 aa     0.108356         1.34163         2.56177    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2589.824488     iterations=     9 aa     -2.21647         1.11300        0.502832    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2554.601818     iterations=    16 aa     -2.42833       -0.307710        -1.30723    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2599.614523     iterations=    23 aa      2.74573        -1.04082       -0.851306    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2558.789000     iterations=    13 aa      2.40114       -0.754809         1.10575    
guidesymopt> BEST orientation guidesym value     -2673.407315     for aa     0.1487910852       -0.9714626195E-01   -0.9337891900E-03 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -393.1659912     RMS=    0.7673882856E-02
guidesymcheck> mean and sd:         0.0587120610        0.2278516992 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      32        0.9794221271        0.9794221271       -7.2178208701
       1        0.9797776838        0.9797776838       -6.3974626645
      12        0.9978809610        0.9978809610       -5.9743716814
      56        1.1114320715        1.1114320715       -7.0049910260
guidesymcheck> suggest replacing atom       56 with missing image for atom       32
guidesymcheck> suggest replacing atom       12 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         63 E=     -391.7345756166 steps=   67 RMS= 0.72255E-02                               t=        1.6
guidesymcheck> suggest replacing atom       32 with missing image for atom       56
guidesymcheck> suggest replacing atom        1 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         64 E=     -392.1801578630 steps=   72 RMS= 0.72956E-02                               t=        1.6
guidesymcheck> mean and sd:         0.0853775601        0.2501215295 atoms      3.0000     sigma from the mean for op        3 above threshold=       6
       1        0.9015813061        1.8813589899       -4.2509585173
      32        0.9115169714        1.8909390985       -7.0415318543
      12        0.9173447059        1.9152256669       -5.1715853433
      52        0.9314850512        0.9332902736       -7.2771782991
      49        0.9449168834        0.9466457083       -6.4749874534
      67        0.9909002595        0.9945322998       -7.1871778710
guidesymcheck> suggest replacing atom       67 with missing image for atom        1
guidesymcheck> suggest replacing atom       49 with missing image for atom       32
guidesymcheck> suggest replacing atom       52 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         65 E=     -390.0071531937 steps=   77 RMS= 0.73263E-02                               t=        1.6
guidesymcheck> suggest replacing atom        1 with missing image for atom       67
guidesymcheck> suggest replacing atom       32 with missing image for atom       49
guidesymcheck> suggest replacing atom       12 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         66 E=     -394.3378252767 steps=   65 RMS= 0.52319E-02                               t=        1.6
guidesymcheck> mean and sd:         0.0852254976        0.2495852656 atoms      3.0000     sigma from the mean for op        4 above threshold=       6
      52        0.8841087636        1.8173990372       -6.3438981030
      49        0.9051042123        1.8517499206       -6.3964538145
      15        0.9408875768        0.9601145406       -6.3444308691
      37        0.9437199843        0.9683584782       -6.3962575011
      30        0.9559890004        0.9658794412       -7.1644691144
      12        0.9565309510        2.8717566179       -6.3450302783
guidesymcheck> suggest replacing atom       12 with missing image for atom       52
guidesymcheck> suggest replacing atom       30 with missing image for atom       49
guidesymcheck> suggest replacing atom       37 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         67 E=     -390.5054139034 steps=   77 RMS= 0.53509E-02                               t=        1.6
guidesymcheck> suggest replacing atom       52 with missing image for atom       12
guidesymcheck> suggest replacing atom       49 with missing image for atom       30
guidesymcheck> suggest replacing atom       15 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         68 E=     -391.0664081583 steps=   76 RMS= 0.52106E-02                               t=        1.6
guidesymcheck> mean and sd:         0.0591001018        0.2292523535 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      37        0.9812732889        1.9496317671       -5.3537403131
      15        1.0058618324        1.9659763730       -5.3137919352
      11        1.0533885972        1.0695551274       -7.1800591942
      12        1.0570921881        3.9288488060       -5.1581946373
guidesymcheck> suggest replacing atom       12 with missing image for atom       37
guidesymcheck> suggest replacing atom       11 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         69 E=     -391.6150403796 steps=   70 RMS= 0.65445E-02                               t=        1.6
guidesymcheck> suggest replacing atom       37 with missing image for atom       12
guidesymcheck> suggest replacing atom       15 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         70 E=     -393.6956038065 steps=   69 RMS= 0.58214E-02                               t=        1.6
guidesymcheck> new minimum improves the energy from     -393.1659912     to     -394.3378253    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         71 E=    -394.029626519462     steps=  154 RMS= 0.52106E-02 Markov E=    -394.337825276696     t=        1.7
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2604.375754    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2691.014341    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2584.948093     iterations=     7 aa     -2.49950       -0.296455        0.116277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2567.838347     iterations=     9 aa     0.411131E-02    -1.82758       -0.630756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2564.398336     iterations=    11 aa     -1.23896        -1.70198        0.115723E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2691.014341     iterations=    12 aa      1.87442         2.52256       -0.280248    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2586.919326     iterations=     8 aa    -0.349019       -0.275528         2.18240    
guidesymopt> BEST orientation guidesym value     -2691.014341     for aa      1.874415331         2.522559627       -0.2802477083     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -394.3378253     RMS=    0.5210611736E-02
guidesymcheck> mean and sd:         0.0593228801        0.2457623252 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      15        1.0894034871        1.0894034871       -6.3444308691
      37        1.0914485390        1.0914485390       -6.3962575011
      32        1.0989717266        1.0989717266       -6.3454109055
      12        1.0990628465        1.0990628465       -6.3450302783
guidesymcheck> suggest replacing atom       12 with missing image for atom       15
guidesymcheck> suggest replacing atom       32 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         72 E=     -394.3874772473 steps=   61 RMS= 0.67885E-02                               t=        1.7
guidesymcheck> suggest replacing atom       15 with missing image for atom       12
guidesymcheck> suggest replacing atom       37 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         73 E=     -394.3874975608 steps=   61 RMS= 0.70327E-02                               t=        1.7
guidesymcheck> mean and sd:         0.0290951212        0.1706414254 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      52        1.0554169200        1.0567784055       -6.3996516385
      49        1.0645893701        1.0660087610       -6.3447081610
guidesymcheck> suggest replacing atom       49 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         74 E=     -393.2529652485 steps=   69 RMS= 0.67574E-02                               t=        1.7
guidesymcheck> suggest replacing atom       52 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         75 E=     -393.3037113728 steps=   76 RMS= 0.70918E-02                               t=        1.7
guidesymcheck> mean and sd:         0.0289034029        0.1694830588 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      15        1.0484046434        2.1384068130       -6.3550239071
      37        1.0572227716        2.1491078810       -6.3892958943
guidesymcheck> suggest replacing atom       37 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         76 E=     -393.2529904633 steps=   72 RMS= 0.79173E-02                               t=        1.7
guidesymcheck> suggest replacing atom       15 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         77 E=     -393.3037116148 steps=   70 RMS= 0.79208E-02                               t=        1.7
guidesymcheck> mean and sd:         0.0594004165        0.2461092680 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      52        1.0811889571        2.1387697682       -6.3553070833
      49        1.0824614925        2.1491542749       -6.3886354059
      12        1.1103651305        2.2106669531       -6.3479375340
      32        1.1106862520        2.2109406825       -6.3944550592
guidesymcheck> suggest replacing atom       32 with missing image for atom       52
guidesymcheck> suggest replacing atom       12 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         78 E=     -394.3874818709 steps=   60 RMS= 0.72490E-02                               t=        1.7
guidesymcheck> suggest replacing atom       52 with missing image for atom       32
guidesymcheck> suggest replacing atom       49 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         79 E=     -394.3874291406 steps=   69 RMS= 0.76673E-02                               t=        1.7
guidesymcheck> new minimum improves the energy from     -394.3378253     to     -394.3874772    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         80 E=    -389.546331464194     steps=  151 RMS= 0.78870E-02 Markov E=    -394.387477247257     t=        1.8
guidesymopt> initial guidesym value for identity orientation=    -2612.266294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2690.655496    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2580.257920     iterations=     9 aa     0.874830         2.49929         1.19698    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2690.655496     iterations=    14 aa      1.98641         2.43881       -0.265589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2590.473618     iterations=     8 aa    -0.616676        -2.71489       -0.264403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2582.761563     iterations=    13 aa     0.336210       -0.670528        -2.07999    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2582.761563     iterations=    13 aa     0.612660        0.874364E-01    0.323678    
guidesymopt> BEST orientation guidesym value     -2690.655496     for aa      1.986410838         2.438810792       -0.2655892003     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -394.3874772     RMS=    0.7886987023E-02
guidesymcheck> mean and sd:         0.0295635155        0.1678759732 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      32        1.0374723199        1.0374723199       -6.3993980778
      12        1.0500238338        1.0500238338       -6.3438363133
guidesymcheck> suggest replacing atom       12 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         81 E=     -393.3064357128 steps=   65 RMS= 0.78664E-02                               t=        1.8
guidesymcheck> suggest replacing atom       32 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         82 E=     -393.2525696407 steps=   69 RMS= 0.75395E-02                               t=        1.8
guidesymcheck> mean and sd:         0.0565989374        0.2199404888 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      12        0.9643207385        2.0143445723       -5.2984328490
      32        0.9843162369        2.0217885568       -5.2979459499
      37        0.9912293348        0.9941073181       -6.3914447223
      15        0.9924658031        0.9950279421       -6.3512987204
guidesymcheck> suggest replacing atom       15 with missing image for atom       12
guidesymcheck> suggest replacing atom       37 with missing image for atom       32
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         83 E=     -394.3377364169 steps=   77 RMS= 0.72457E-02                               t=        1.8
guidesymcheck> suggest replacing atom       12 with missing image for atom       15
guidesymcheck> suggest replacing atom       32 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         84 E=     -394.3378168186 steps=   62 RMS= 0.61925E-02                               t=        1.8
guidesymcheck> mean and sd:         0.0562918710        0.2186500076 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      52        0.9572553855        0.9699627598       -6.3439418591
      49        0.9772437140        0.9899988074       -6.3955902812
      15        0.9867215382        1.9817494803       -6.3440323529
      37        0.9880814905        1.9821888086       -6.3957219876
guidesymcheck> suggest replacing atom       37 with missing image for atom       52
guidesymcheck> suggest replacing atom       15 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         85 E=     -394.3378309597 steps=   63 RMS= 0.59840E-02                               t=        1.8
guidesymcheck> suggest replacing atom       52 with missing image for atom       37
guidesymcheck> suggest replacing atom       49 with missing image for atom       15
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         86 E=     -394.3378186198 steps=   71 RMS= 0.67687E-02                               t=        1.8
guidesymcheck> mean and sd:         0.0296488124        0.1683914966 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      49        1.0404521699        2.0304509773       -6.3443917904
      52        1.0534412538        2.0234040136       -6.3446088914
guidesymcheck> suggest replacing atom       52 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         87 E=     -393.3064577940 steps=   68 RMS= 0.77045E-02                               t=        1.8
guidesymcheck> suggest replacing atom       49 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         88 E=     -393.2525829992 steps=   78 RMS= 0.49745E-02                               t=        1.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         89 E=    -391.923455560800     steps=  151 RMS= 0.52678E-02 Markov E=    -394.387477247257     t=        1.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         90 E=    -394.387468952480     steps=  148 RMS= 0.59408E-02 Markov E=    -394.387477247257     t=        1.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         91 E=    -394.387471524960     steps=  122 RMS= 0.79370E-02 Markov E=    -394.387468952480     t=        1.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         92 E=    -394.387473613730     steps=  115 RMS= 0.77631E-02 Markov E=    -394.387471524960     t=        1.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         93 E=    -393.083704057358     steps=  130 RMS= 0.70468E-02 Markov E=    -394.387473613730     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         94 E=    -394.387501386833     steps=  145 RMS= 0.62252E-02 Markov E=    -394.387473613730     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         95 E=    -393.297529301978     steps=  142 RMS= 0.64391E-02 Markov E=    -394.387501386833     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         96 E=    -391.994278160562     steps=  163 RMS= 0.78113E-02 Markov E=    -394.387501386833     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         97 E=    -394.387465014573     steps=  113 RMS= 0.78690E-02 Markov E=    -394.387501386833     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         98 E=    -392.871569888618     steps=  142 RMS= 0.76368E-02 Markov E=    -394.387465014573     t=        2.1
newres> Moving current best minimum to position      2 in the AVOID list E=    -394.3875014    
newres> Energy has not improved since step       17 - reseeding
newres> Parallel run      1 has the highest energy      -394.3875013868
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2566.964442    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2579.630682    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2563.117139     iterations=     8 aa     0.462467         1.20436        0.509386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2576.527520     iterations=    15 aa     0.424236        -1.08398        -1.84879    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2562.274454     iterations=     7 aa      1.22543        -1.04877        0.748758    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2566.914672     iterations=     7 aa     -1.88833        -2.14423       -0.841200    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2565.041335     iterations=    10 aa     0.451818E-01    -1.51330        -1.67153    
guidesymopt> BEST orientation guidesym value     -2579.630682     for aa     0.1139388376       -0.1113615906       -0.6940658737E-03 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -380.6981879     RMS=    0.7218079310E-02
guidesymcheck> mean and sd:         0.2033868540        0.1536158842 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       8        0.7035579808        0.7035579808       -5.7638339247
guidesymcheck> mean and sd:         0.1812466192        0.1374232063 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        0.8188129684        0.9691835854       -7.2496996130
guidesymcheck> mean and sd:         0.1803987401        0.1330741380 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
       8        0.6236398794        1.4792116876       -5.7638339247
      42        0.6808493149        0.9499782701       -7.7844683565
guidesymcheck> suggest replacing atom       42 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu         99 E=     -381.5922177525 steps=  458 RMS= 0.67777E-02                               t=        2.2
guidesymcheck> suggest replacing atom        8 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        100 E=     -382.0823063261 steps=  175 RMS= 0.61863E-02                               t=        2.2
guidesymcheck> mean and sd:         0.2068384365        0.1627474299 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      29        0.8402351791        1.5569273756       -6.2766805499
guidesymcheck> new minimum improves the energy from     -380.6981879     to     -382.0823063    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        101 E=    -381.106693013566     steps=  513 RMS= 0.64098E-02 Markov E=    -382.082306326111     t=        2.3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
guidesymopt> initial guidesym value for identity orientation=    -2549.559936    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2557.732431    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2550.527665     iterations=     9 aa      1.67786       -0.291971         2.65762    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2558.443483     iterations=     9 aa     -1.41524       -0.544307         2.55619    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2559.097282     iterations=     7 aa     -2.93214        0.385986        0.138965    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2562.971498     iterations=     8 aa      1.35412       -0.123843       -0.598283E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2551.829184     iterations=     8 aa     -1.49225        -1.60527         1.91679    
guidesymopt> BEST orientation guidesym value     -2562.971498     for aa      1.354118402       -0.1238427233       -0.5982825775E-01 acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -381.1066930     RMS=    0.6409795902E-02
guidesymcheck> mean and sd:         0.2385331228        0.1291782181 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2130431221        0.1469207491 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      74        0.6574400076        1.1606279580       -7.4127631780
guidesymcheck> mean and sd:         0.2122401251        0.1458650983 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2407620594        0.1389784578 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      74        0.6750100053        2.2275932477       -7.4127631780
      75        0.6847448061        1.9256503522       -6.2078993108
guidesymcheck> suggest replacing atom       75 with missing image for atom       74
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        102 E=     -381.5046280703 steps=  279 RMS= 0.77863E-02                               t=        2.4
guidesymcheck> suggest replacing atom       74 with missing image for atom       75
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        103 E=     -381.5590937745 steps=  252 RMS= 0.60631E-02                               t=        2.4
guidesymcheck> new minimum improves the energy from     -381.1066930     to     -381.5590938    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        104 E=    -383.460671586601     steps=  305 RMS= 0.78142E-02 Markov E=    -381.559093774542     t=        2.4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
guidesymopt> initial guidesym value for identity orientation=    -2560.024887    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2572.712309    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2574.123947     iterations=    10 aa     -1.79255        0.603411       -0.962482    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2568.720144     iterations=    16 aa      2.21711         1.56881       -0.724361    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2556.860245     iterations=    13 aa      1.39684        -1.02375         1.88354    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2565.328486     iterations=    11 aa    -0.903520E-01    0.463672        -2.26921    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2568.525846     iterations=    10 aa     -1.41016       -0.783677         2.37593    
guidesymopt> BEST orientation guidesym value     -2574.123947     for aa     -1.792553213        0.6034109345       -0.9624824362     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -383.4606716     RMS=    0.7814199052E-02
guidesymcheck> mean and sd:         0.2240696555        0.2055934345 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      74        0.9604308998        0.9604308998       -6.3912688918
      58        1.2519660158        1.2519660158       -5.7728740733
guidesymcheck> suggest replacing atom       58 with missing image for atom       74
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        105 E=     -383.5594940909 steps=  143 RMS= 0.71593E-02                               t=        2.5
guidesymcheck> suggest replacing atom       74 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        106 E=     -385.0652359427 steps=  531 RMS= 0.73874E-02                               t=        2.6
guidesymcheck> mean and sd:         0.2174747383        0.1802906971 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.2048623394        2.4568283553       -7.6113782754
guidesymcheck> mean and sd:         0.2056559736        0.1350412420 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2110359943        0.1554032925 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
guidesymcheck> new minimum improves the energy from     -383.4606716     to     -385.0652359    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        107 E=    -381.483897421502     steps=  214 RMS= 0.71566E-02 Markov E=    -385.065235942684     t=        2.6
guidesymopt> initial guidesym value for identity orientation=    -2546.380380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2568.659312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2551.013469     iterations=     9 aa    -0.813883       -0.816433         2.69604    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2550.274509     iterations=    12 aa    -0.519478         2.75316       -0.960650    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2561.656610     iterations=    16 aa    -0.860730        -2.09049         1.36446    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2550.274509     iterations=    11 aa     0.221533       -0.856458        -2.34557    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2547.508042     iterations=     9 aa     0.407520         2.06381         1.75241    
guidesymopt> BEST orientation guidesym value     -2568.659312     for aa      2.416692436        0.7122437875        -1.059625526     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -385.0652359     RMS=    0.7156587933E-02
guidesymcheck> mean and sd:         0.2010889056        0.1261167507 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        0.6016259937        0.6016259937       -7.6113782754
guidesymcheck> mean and sd:         0.2140271976        0.1493305673 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        0.6887925086        0.8042364417       -7.0220629232
guidesymcheck> mean and sd:         0.2088383537        0.1427932394 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      63        0.6786359669        0.9799161664       -6.9149668482
      42        0.6815031336        1.3736851381       -6.8467911694
guidesymcheck> suggest replacing atom       42 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        108 E=     -392.2643862993 steps=  191 RMS= 0.68653E-02                               t=        2.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        109 E=     -382.2721170865 steps=  274 RMS= 0.57228E-02                               t=        2.7
guidesymcheck> mean and sd:         0.2092866020        0.1507476621 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      58        0.7306498953        2.0848233683      -10.2075416852
      30        0.7703906139        2.2477993357       -6.9462992596
guidesymcheck> suggest replacing atom       30 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        110 E=     -391.3505131723 steps=  232 RMS= 0.57220E-02                               t=        2.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        111 E=     -381.5018674256 steps=  172 RMS= 0.79421E-02                               t=        2.7
guidesymcheck> new minimum improves the energy from     -385.0652359     to     -392.2643863    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        112 E=    -392.361562218592     steps=  165 RMS= 0.77068E-02 Markov E=    -392.264386299305     t=        2.7
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -392.3615622     is too close to saved structure      1 with energy     -396.2384798     dist=     2.803
newres> Moving current best minimum to position      3 in the AVOID list E=    -392.3615622    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -392.3615622186
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2541.250777    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2558.041314    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2558.041314     iterations=    24 aa    -0.223147       -0.355639       -0.675972    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2547.585825     iterations=     6 aa    -0.840333        0.925303E-01   -0.492303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2536.035002     iterations=    10 aa     -1.21520       -0.370596        0.671661    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2547.713882     iterations=    12 aa     -1.72996        -2.48704        0.272976    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2544.301056     iterations=     9 aa     -1.74660       -0.364504       -0.491074    
guidesymopt> BEST orientation guidesym value     -2558.041314     for aa    -0.2231470368       -0.3556390093       -0.6759724646     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -379.3468408     RMS=    0.6399166312E-02
guidesymcheck> mean and sd:         0.2115762881        0.1495328766 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      19        0.6861449387        0.6861449387       -6.3790392852
guidesymcheck> mean and sd:         0.2103566754        0.1474193655 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      51        0.6569697784        0.9079099042       -7.1104190525
       6        0.7383035896        1.0542139902       -7.4343918124
guidesymcheck> suggest replacing atom        6 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        113 E=     -385.2171639003 steps=  274 RMS= 0.50910E-02                               t=        2.9
guidesymcheck> suggest replacing atom       51 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        114 E=     -379.9576434358 steps=  315 RMS= 0.74829E-02                               t=        2.9
guidesymcheck> mean and sd:         0.2160204880        0.1748962425 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      62        1.1886316114        2.2967954449       -7.5531018449
guidesymcheck> mean and sd:         0.2102559019        0.1445648362 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
guidesymcheck> new minimum improves the energy from     -379.3468408     to     -385.2171639    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        115 E=    -393.292991452038     steps=  246 RMS= 0.66245E-02 Markov E=    -385.217163900279     t=        3.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
newres> Minimum energy     -393.2929915     is too close to saved structure      2 with energy     -394.3875014     dist=     3.173
newres> Moving current best minimum to position      4 in the AVOID list E=    -393.2929915    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -393.2929914520
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2553.974637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2568.945910    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2558.985272     iterations=     8 aa      1.63620        0.169417        -1.32769    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2568.945910     iterations=    26 aa     0.612716       -0.241764        0.163702    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2562.658410     iterations=    10 aa      2.32344        0.138602        0.215008    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2573.411370     iterations=     7 aa    -0.250540        -1.27339        0.160250    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2566.486228     iterations=     9 aa     -2.59122         1.15766        0.506211    
guidesymopt> BEST orientation guidesym value     -2573.411370     for aa    -0.2505402453        -1.273386907        0.1602496381     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -382.7949380     RMS=    0.7240540177E-02
guidesymcheck> mean and sd:         0.2103555842        0.1504900093 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        0.6709508759        0.6709508759       -6.2289082612
guidesymcheck> mean and sd:         0.1981909439        0.1483863792 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        0.7844341711        1.0179984502       -8.1502087432
guidesymcheck> mean and sd:         0.2062148679        0.1681045020 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      40        0.7464671685        1.1162540205       -5.7195498927
      61        0.7754518972        1.5177853567       -6.9912889441
      63        0.7938506282        1.0246628792       -7.3410613067
guidesymcheck> suggest replacing atom       63 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        116 E=     -384.4904795067 steps=  345 RMS= 0.75738E-02                               t=        3.1
guidesymcheck> suggest replacing atom       40 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        117 E=     -382.4099034771 steps=  233 RMS= 0.75630E-02                               t=        3.1
guidesymcheck> mean and sd:         0.2086927016        0.1488238860 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      46        0.7077355374        0.9381803194       -7.8784521259
guidesymcheck> new minimum improves the energy from     -382.7949380     to     -384.4904795    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        118 E=    -384.832274756818     steps=  456 RMS= 0.75192E-02 Markov E=    -384.490479506654     t=        3.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -384.8322748     is too close to saved structure      1 with energy     -396.2384798     dist=     3.841
newres> Moving current best minimum to position      5 in the AVOID list E=    -384.8322748    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -384.8322747568
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2555.959915    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2569.055059    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2551.865058     iterations=    11 aa     0.566021         1.75565         1.20665    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2555.621126     iterations=     9 aa      1.48626        0.459086         1.03645    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2558.592893     iterations=     9 aa     0.196299        -2.92313       -0.481247    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2556.566406     iterations=     9 aa     -1.02213        0.541181E-01    0.553079    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2555.621126     iterations=    17 aa    -0.671286        -1.97548        -2.31526    
guidesymopt> BEST orientation guidesym value     -2569.055059     for aa      1.361073099        -1.652238916         1.450910698     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -387.7357107     RMS=    0.7900609475E-02
guidesymcheck> mean and sd:         0.2601040094        0.1748378160 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2141420657        0.1458053575 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> mean and sd:         0.2164812253        0.1512859175 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2558182787        0.1668400227 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        119 E=    -388.576818246040     steps=  323 RMS= 0.74127E-02 Markov E=    -387.735710714737     t=        3.3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2560.901699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2576.436696    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2559.771647     iterations=     9 aa     -1.48198         1.65165        0.240958    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2556.571182     iterations=    14 aa     0.357057        0.275762        -1.95522    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2556.299760     iterations=    10 aa      1.42116       -0.723383        0.591358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2558.965379     iterations=    11 aa      1.90970        0.633407        0.159855    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2556.571182     iterations=     8 aa    -0.283458        0.299289         1.34223    
guidesymopt> BEST orientation guidesym value     -2576.436696     for aa     -1.482620500         2.604655958       -0.3671185040     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -388.5768182     RMS=    0.7412697063E-02
guidesymcheck> mean and sd:         0.2352644318        0.1639942722 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2058148999        0.1945995237 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      75        0.7937995715        1.4574546766       -8.3612013240
      55        0.8561323166        0.9914737582       -6.5829852069
      25        1.0573220577        1.1137939812       -5.3145630975
guidesymcheck> suggest replacing atom       25 with missing image for atom       75
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        120 E=     -389.5351737021 steps=  108 RMS= 0.75685E-02                               t=        3.3
guidesymcheck> suggest replacing atom       75 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        121 E=     -386.3622730933 steps=  108 RMS= 0.59936E-02                               t=        3.4
guidesymcheck> mean and sd:         0.2039425550        0.1909970876 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      56        0.7959161521        1.4981068101       -6.2820926438
      55        0.8603275249        1.8518012831       -6.5922428034
      59        1.0263114251        1.8162195828       -6.4138831233
guidesymcheck> suggest replacing atom       59 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        122 E=     -388.6450607356 steps=  119 RMS= 0.59312E-02                               t=        3.4
guidesymcheck> suggest replacing atom       56 with missing image for atom       59
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        123 E=     -388.3733953879 steps=  199 RMS= 0.64225E-02                               t=        3.4
guidesymcheck> mean and sd:         0.2450871797        0.1957179133 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      59        1.1938110649        3.0100306477       -6.3499225730
guidesymcheck> new minimum improves the energy from     -388.5768182     to     -389.5351737    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        124 E=    -392.730006276618     steps=  346 RMS= 0.75183E-02 Markov E=    -389.535173702093     t=        3.4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2579.317362    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2675.152177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2581.647681     iterations=    10 aa     0.744896E-01    -2.87887       -0.164235    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2568.949053     iterations=    17 aa    -0.349799        -2.65316        -1.53347    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2675.152177     iterations=    13 aa     0.256371        0.209544         1.44498    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2675.152177     iterations=    12 aa     -2.39951         1.58046       -0.225048    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2576.782547     iterations=     9 aa      1.14326        -1.07506         2.12102    
guidesymopt> BEST orientation guidesym value     -2675.152177     for aa     0.2563706709        0.2095440884         1.444979644     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -392.7300063     RMS=    0.7518280505E-02
guidesymcheck> mean and sd:         0.0616116133        0.2466725698 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      59        1.0433208327        1.0433208327       -6.3589187696
      52        1.0631628672        1.0631628672       -6.1031098982
      17        1.0813695033        1.0813695033       -5.2815310507
      75        1.2079922014        1.2079922014       -5.3138355046
guidesymcheck> suggest replacing atom       75 with missing image for atom       59
guidesymcheck> suggest replacing atom       17 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        125 E=     -392.5331458789 steps=   82 RMS= 0.79250E-02                               t=        3.5
guidesymcheck> suggest replacing atom       59 with missing image for atom       75
guidesymcheck> suggest replacing atom       52 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        126 E=     -391.3897046366 steps=  103 RMS= 0.72388E-02                               t=        3.5
guidesymcheck> mean and sd:         0.0508872269        0.2114662429 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      52        1.0185069471        2.0816698143       -4.4919758291
      17        1.0318901397        2.1132596430       -4.4651593928
      56        1.2005060444        1.2025461145       -5.3417560723
guidesymcheck> suggest replacing atom       56 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        127 E=     -391.7843205757 steps=   74 RMS= 0.78747E-02                               t=        3.5
guidesymcheck> suggest replacing atom       52 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        128 E=     -392.2812831076 steps=  100 RMS= 0.61415E-02                               t=        3.5
guidesymcheck> mean and sd:         0.0504537509        0.2088444423 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      17        1.0330165947        3.1462762377       -4.6436541103
      52        1.0582721540        3.1399419683       -5.3119939741
      75        1.1271036827        2.3505999755       -5.3109044960
guidesymcheck> suggest replacing atom       75 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        129 E=     -391.9694474994 steps=  111 RMS= 0.72365E-02                               t=        3.5
guidesymcheck> suggest replacing atom       17 with missing image for atom       75
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        130 E=     -392.6900464586 steps=   74 RMS= 0.76779E-02                               t=        3.5
guidesymcheck> mean and sd:         0.0625294472        0.2504608055 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      59        1.0166852113        2.0863588717       -6.1619506106
      52        1.1330543550        4.2729963233       -5.1328114378
      17        1.1455062512        4.2917824889       -5.3340876869
      56        1.1694371247        2.3828319755       -5.3078157430
guidesymcheck> suggest replacing atom       56 with missing image for atom       59
guidesymcheck> suggest replacing atom       17 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        131 E=     -392.5241165287 steps=   73 RMS= 0.65590E-02                               t=        3.5
guidesymcheck> suggest replacing atom       59 with missing image for atom       56
guidesymcheck> suggest replacing atom       52 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        132 E=     -391.3897828061 steps=   95 RMS= 0.72353E-02                               t=        3.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        133 E=    -394.031711985232     steps=  165 RMS= 0.66912E-02 Markov E=    -392.730006276618     t=        3.6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -394.0317120     is too close to saved structure      1 with energy     -396.2384798     dist=     3.688
newres> Moving current best minimum to position      6 in the AVOID list E=    -394.0317120    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -394.0317119852
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2558.887014    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2567.037051    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2582.099109     iterations=    13 aa     0.106036       -0.812489         2.06838    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2572.591901     iterations=     8 aa    -0.286054        0.209959        -2.68072    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2567.578559     iterations=     8 aa    -0.184122       -0.816930        -2.33273    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2572.250099     iterations=    14 aa      2.38394        -1.66400        0.704290    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2577.095183     iterations=     9 aa     -1.56195        0.536444        -1.04864    
guidesymopt> BEST orientation guidesym value     -2582.099109     for aa     0.1060358328       -0.8124893383         2.068382384     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -381.9045691     RMS=    0.7676908998E-02
guidesymcheck> mean and sd:         0.1896450235        0.1484403304 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      73        0.7195639604        0.7195639604       -7.1158734759
guidesymcheck> mean and sd:         0.1668431806        0.1306772802 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      72        0.5599565341        0.5829265130       -7.8498675170
guidesymcheck> mean and sd:         0.1751080914        0.1590349212 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      57        0.7329849431        1.5168325955       -6.7675715057
      11        0.8707195705        1.4324284500       -7.1764290662
guidesymcheck> suggest replacing atom       11 with missing image for atom       57
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        134 E=     -383.2077051096 steps=  303 RMS= 0.72474E-02                               t=        3.8
guidesymcheck> suggest replacing atom       57 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        135 E=     -386.2673348073 steps=  378 RMS= 0.57105E-02                               t=        3.8
guidesymcheck> mean and sd:         0.1923254045        0.1518998163 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      32        0.7205281109        1.0908179693       -7.1279828378
guidesymcheck> new minimum improves the energy from     -381.9045691     to     -386.2673348    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        136 E=    -384.784232364122     steps=  158 RMS= 0.59086E-02 Markov E=    -386.267334807300     t=        3.8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2553.599082    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2657.150134    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2554.321179     iterations=     9 aa      1.59607       -0.248906        -1.63534    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2555.776054     iterations=    11 aa      1.55783       -0.848322        0.555475    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2564.071393     iterations=     9 aa     0.793368       -0.539334        -1.33430    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2562.564148     iterations=    10 aa     0.340739        -2.44747       -0.270353    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2560.248564     iterations=    12 aa    -0.993379        -2.34044         1.91956    
guidesymopt> BEST orientation guidesym value     -2657.150134     for aa     0.2337741409       -0.8300636709         2.353979110     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -386.2673348     RMS=    0.5908591418E-02
guidesymcheck> mean and sd:         0.0767684566        0.2813806687 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
       2        1.0558948215        1.0558948215       -5.8137321794
      54        1.0775387445        1.0775387445       -6.2396406762
      68        1.1459666874        1.1459666874       -6.3317592379
      61        1.1460073373        1.1460073373       -5.1151232743
      38        1.2153546230        1.2153546230       -7.0356447882
guidesymcheck> suggest replacing atom       38 with missing image for atom        2
guidesymcheck> suggest replacing atom       61 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        137 E=     -385.9782108057 steps=   80 RMS= 0.70949E-02                               t=        3.9
guidesymcheck> suggest replacing atom        2 with missing image for atom       38
guidesymcheck> suggest replacing atom       54 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        138 E=     -387.4483472419 steps=   81 RMS= 0.72253E-02                               t=        3.9
guidesymcheck> mean and sd:         0.0755103832        0.2740487851 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      54        1.0656478528        2.1431865973       -5.8656058831
      13        1.0681290349        1.0686020352       -7.2503089247
       2        1.0682729886        2.1241678101       -7.2365194790
      36        1.1233444044        1.1251935806       -6.3452019917
      38        1.1747243649        2.3900789879       -7.0736660320
guidesymcheck> suggest replacing atom       38 with missing image for atom       54
guidesymcheck> suggest replacing atom       36 with missing image for atom       13
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        139 E=     -386.1585594798 steps=   75 RMS= 0.47491E-02                               t=        3.9
guidesymcheck> suggest replacing atom       54 with missing image for atom       38
guidesymcheck> suggest replacing atom       13 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        140 E=     -387.2431983879 steps=   74 RMS= 0.59178E-02                               t=        3.9
guidesymcheck> mean and sd:         0.0738445325        0.2676891305 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      13        1.0330174272        2.1016194624       -7.2146780944
      43        1.0613169140        1.0707267091       -7.2143642783
      75        1.0735441550        1.0805796347       -6.1914951186
      38        1.0889587655        3.4790377534       -7.0530749011
      61        1.1183425786        2.2721089734       -5.9066536399
guidesymcheck> suggest replacing atom       61 with missing image for atom       13
guidesymcheck> suggest replacing atom       38 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        141 E=     -386.6042193462 steps=   73 RMS= 0.59861E-02                               t=        3.9
guidesymcheck> suggest replacing atom       13 with missing image for atom       61
guidesymcheck> suggest replacing atom       43 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        142 E=     -384.0552735669 steps=   77 RMS= 0.51071E-02                               t=        3.9
guidesymcheck> mean and sd:         0.0749143908        0.2741017804 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      38        1.0821104115        4.5611481649       -6.9797452546
      75        1.0843350728        2.1649147076       -6.2614841656
       5        1.0932431827        1.1030967535       -6.3513961446
       2        1.1149377472        3.2468646147       -5.1221884378
      61        1.1270808590        3.3991898323       -5.1529301173
guidesymcheck> suggest replacing atom       61 with missing image for atom       38
guidesymcheck> suggest replacing atom        2 with missing image for atom       75
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        143 E=     -388.8457390433 steps=   71 RMS= 0.59090E-02                               t=        3.9
guidesymcheck> suggest replacing atom       38 with missing image for atom       61
guidesymcheck> suggest replacing atom       75 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        144 E=     -384.3962516685 steps=   78 RMS= 0.48912E-02                               t=        3.9
guidesymcheck> new minimum improves the energy from     -386.2673348     to     -388.8457390    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        145 E=    -388.641032057122     steps=  184 RMS= 0.77952E-02 Markov E=    -388.845739043335     t=        4.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
newres> Minimum energy     -388.6410321     is too close to saved structure      2 with energy     -394.3875014     dist=     3.629
newres> Moving current best minimum to position      7 in the AVOID list E=    -388.6410321    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -388.6410320571
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2547.398657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2594.018275    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2560.424861     iterations=     9 aa    -0.986900        -1.94000       -0.556542E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2567.152414     iterations=    11 aa    -0.556421E-01     2.43947         1.49493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2556.290723     iterations=     9 aa     0.203539       -0.186585         2.85131    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2567.152414     iterations=    17 aa     -1.15104        0.113345       -0.683546    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2557.122611     iterations=    16 aa    -0.543404       -0.760270        -1.79822    
guidesymopt> BEST orientation guidesym value     -2594.018275     for aa    -0.5014205092       -0.4299552505        0.1878017487     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -383.0319480     RMS=    0.7573661529E-02
guidesymcheck> mean and sd:         0.1747035187        0.1684152749 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        0.8738287036        0.8738287036       -6.3459022254
      25        0.9136835340        0.9136835340       -7.3618203343
guidesymcheck> suggest replacing atom       25 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        146 E=     -383.6376480712 steps=  180 RMS= 0.57390E-02                               t=        4.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        147 E=     -382.9178164983 steps=  262 RMS= 0.47213E-02                               t=        4.2
guidesymcheck> mean and sd:         0.1200923409        0.1407446465 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      74        0.5424287967        0.7397061529       -6.8796753756
      51        0.5731543921        0.5922932639       -7.8804495325
       2        0.8455710277        1.7193997313       -7.0714193548
guidesymcheck> suggest replacing atom        2 with missing image for atom       74
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        148 E=     -385.2698525481 steps=  182 RMS= 0.51065E-02                               t=        4.2
guidesymcheck> suggest replacing atom       74 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        149 E=     -382.5490197406 steps=  196 RMS= 0.68915E-02                               t=        4.2
guidesymcheck> mean and sd:         0.1142753241        0.1230097879 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      18        0.4859869105        0.7179089626       -8.4459258193
      68        0.4926394463        0.9163091209      -12.4245118306
      25        0.7535476432        1.6834790752       -7.3237613059
guidesymcheck> suggest replacing atom       25 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        150 E=     -385.2696104161 steps=  134 RMS= 0.73813E-02                               t=        4.2
guidesymcheck> suggest replacing atom       18 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        151 E=     -385.8993017739 steps=  255 RMS= 0.56260E-02                               t=        4.3
guidesymcheck> mean and sd:         0.1727352848        0.1702428815 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
       2        1.1176651750        2.8533128043       -8.2246473851
guidesymcheck> new minimum improves the energy from     -383.0319480     to     -385.8993018    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        152 E=    -388.431683786146     steps=  488 RMS= 0.47146E-02 Markov E=    -385.899301773868     t=        4.4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8    -1
newres> Minimum energy     -388.4316838     is too close to saved structure      7 with energy     -388.6410321     dist=     3.399
newres> Moving current best minimum to position      8 in the AVOID list E=    -388.4316838    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -388.4316837861
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2578.766338    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2583.027585    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2551.227111     iterations=    14 aa     0.809715E-01     1.23054       -0.885490    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2549.285578     iterations=    11 aa      2.01569       -0.189752         1.40747    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2556.564835     iterations=    10 aa     -1.11012        0.144080        0.826107    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2556.564835     iterations=    14 aa    -0.331576        -2.34174        -1.28255    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2550.133296     iterations=    17 aa     -2.04491        -1.06840        -2.37871    
guidesymopt> BEST orientation guidesym value     -2583.027585     for aa      2.910816080        0.9321841012        0.2109461914E-01 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -391.2558038     RMS=    0.5068023867E-02
guidesymcheck> mean and sd:         0.2487812635        0.1756738884 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        0.7765503798        0.7765503798       -6.6200175811
      35        0.9955791331        0.9955791331       -5.3751697335
guidesymcheck> suggest replacing atom       35 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        153 E=     -390.6283887709 steps=  174 RMS= 0.75070E-02                               t=        4.4
guidesymcheck> suggest replacing atom       26 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        154 E=     -391.9772109150 steps=  131 RMS= 0.62977E-02                               t=        4.5
guidesymcheck> mean and sd:         0.2128846374        0.1866724522 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      29        0.8997208298        1.4340293581       -6.5366841819
      35        0.9644152161        1.9599943492       -5.1347117694
guidesymcheck> suggest replacing atom       35 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        155 E=     -392.2289526902 steps=  156 RMS= 0.66263E-02                               t=        4.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        156 E=     -390.4475085336 steps=  142 RMS= 0.51937E-02                               t=        4.5
guidesymcheck> mean and sd:         0.2090524724        0.1811341322 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      29        0.7567421657        2.1907715238       -5.4403313906
      26        0.9335485496        1.9075405445       -6.6195358160
      46        0.9544885715        1.5241183950       -7.2593163307
guidesymcheck> suggest replacing atom       46 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        157 E=     -389.7304846279 steps=  140 RMS= 0.69804E-02                               t=        4.5
guidesymcheck> suggest replacing atom       29 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        158 E=     -391.1144108451 steps=  140 RMS= 0.61354E-02                               t=        4.5
guidesymcheck> mean and sd:         0.2417289358        0.1537600331 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      18        0.7571360558        2.5262952584       -6.3400449813
guidesymcheck> new minimum improves the energy from     -391.2558038     to     -392.2289527    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        159 E=    -383.819022493689     steps=  369 RMS= 0.73448E-02 Markov E=    -392.228952690214     t=        4.6
guidesymopt> initial guidesym value for identity orientation=    -2576.760195    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2586.189607    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2558.979561     iterations=    12 aa     -2.13181         1.68859       -0.680206    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2569.137960     iterations=    11 aa     0.632626       -0.138875         2.64669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2569.137960     iterations=    13 aa     -1.33302         2.36546        0.319720    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2596.944272     iterations=    10 aa     0.143944        0.309814        0.110067    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2610.698650     iterations=     8 aa     0.253910       -0.882619         1.97482    
guidesymopt> BEST orientation guidesym value     -2610.698650     for aa     0.2539097921       -0.8826192636         1.974821946     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -392.2289527     RMS=    0.7344792520E-02
guidesymcheck> mean and sd:         0.1038868534        0.2576491442 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      69        0.8886849094        0.8886849094       -9.6490233194
      35        0.8970214512        0.8970214512       -6.5407225346
      14        0.8977107098        0.8977107098       -5.0515459344
      23        0.9540762571        0.9540762571       -7.6673870810
      26        1.1059006274        1.1059006274       -6.4069196383
guidesymcheck> suggest replacing atom       26 with missing image for atom       69
guidesymcheck> suggest replacing atom       23 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        160 E=     -392.2130942300 steps=  103 RMS= 0.79210E-02                               t=        4.6
guidesymcheck> suggest replacing atom       69 with missing image for atom       26
guidesymcheck> suggest replacing atom       35 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        161 E=     -389.6615540464 steps=   83 RMS= 0.73498E-02                               t=        4.6
guidesymcheck> mean and sd:         0.1647408497        0.2577624912 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> mean and sd:         0.1625250676        0.2554867758 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      14        0.9852424019        2.7341791608       -5.3578636996
       5        1.0849180467        1.1222157191       -6.5267657564
guidesymcheck> suggest replacing atom        5 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        162 E=     -391.0364519228 steps=   87 RMS= 0.61044E-02                               t=        4.6
guidesymcheck> suggest replacing atom       14 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        163 E=     -392.7240162253 steps=   88 RMS= 0.58940E-02                               t=        4.7
guidesymcheck> mean and sd:         0.1011478472        0.2492194832 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      58        0.8563369201        2.2714374211       -7.1777687853
      26        0.8592566492        3.5391688560       -6.4076470307
      18        1.1196893409        1.2197841292       -5.5011205140
guidesymcheck> suggest replacing atom       18 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        164 E=     -392.0991084361 steps=   82 RMS= 0.62418E-02                               t=        4.7
guidesymcheck> suggest replacing atom       58 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        165 E=     -390.7984081704 steps=   83 RMS= 0.52668E-02                               t=        4.7
guidesymcheck> new minimum improves the energy from     -392.2289527     to     -392.7240162    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        166 E=    -382.353733861695     steps=  484 RMS= 0.68444E-02 Markov E=    -392.724016225332     t=        4.7
guidesymopt> initial guidesym value for identity orientation=    -2582.278823    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2591.809606    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2591.809606     iterations=     9 aa     0.335811E-01   -0.213774        0.955747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2559.217387     iterations=    15 aa     -2.45221         1.02741       -0.522000    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2556.996742     iterations=     6 aa    -0.577605        0.832585       -0.841521    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2576.644464     iterations=     9 aa     -2.86963        0.234446        0.322868    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2595.461738     iterations=    18 aa      2.14871        -2.09710        0.524052    
guidesymopt> BEST orientation guidesym value     -2595.461738     for aa      2.148709282        -2.097097626        0.5240518084     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -392.7240162     RMS=    0.6844369907E-02
guidesymcheck> mean and sd:         0.1360548727        0.2243826645 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      56        0.8118957368        0.8118957368       -8.1682037918
      18        0.8847966440        0.8847966440       -5.5011205140
      46        0.8862512631        0.8862512631       -6.3598526758
      62        0.8868636344        0.8868636344       -8.4946300488
guidesymcheck> suggest replacing atom       62 with missing image for atom       56
guidesymcheck> suggest replacing atom       46 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        167 E=     -388.4791559514 steps=   99 RMS= 0.72629E-02                               t=        4.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       62
guidesymcheck> suggest replacing atom       18 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        168 E=     -393.0942733810 steps=   89 RMS= 0.47146E-02                               t=        4.8
guidesymcheck> mean and sd:         0.2107756883        0.1450985213 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        0.6528131202        1.5376097642       -5.4938993477
      25        0.7184357440        0.7484159208       -9.7166045698
guidesymcheck> suggest replacing atom       25 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        169 E=     -390.8775639468 steps=  121 RMS= 0.61728E-02                               t=        4.8
guidesymcheck> suggest replacing atom       18 with missing image for atom       25
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        170 E=     -394.5719028940 steps=  129 RMS= 0.78538E-02                               t=        4.8
guidesymcheck> mean and sd:         0.2097416994        0.1429718588 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      70        0.7417472767        0.8596333219       -7.3926246588
guidesymcheck> mean and sd:         0.1382240160        0.2309131826 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      56        0.8546833208        2.8042033640       -6.9624919836
      26        0.8630983083        1.0591452383       -6.3985213994
      14        0.9755087555        2.6623431718       -6.4140042483
guidesymcheck> suggest replacing atom       14 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        171 E=     -392.2900432964 steps=   96 RMS= 0.77176E-02                               t=        4.8
guidesymcheck> suggest replacing atom       56 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        172 E=     -393.6498215809 steps=  135 RMS= 0.72422E-02                               t=        4.8
guidesymcheck> new minimum improves the energy from     -392.7240162     to     -394.5719029    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        173 E=    -394.571985165329     steps=  118 RMS= 0.55858E-02 Markov E=    -394.571902894008     t=        4.9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2591.644184    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2605.304338    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2597.731869     iterations=    18 aa     0.116722       -0.858903         1.71910    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2647.878036     iterations=    13 aa    -0.105288        -2.82414        0.204992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2538.532450     iterations=    11 aa    -0.206586        -1.71603       -0.901403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2605.304338     iterations=    26 aa    -0.122734        0.146325        -2.44394    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2538.616043     iterations=    12 aa     -1.81790       -0.258079        0.606148    
guidesymopt> BEST orientation guidesym value     -2647.878036     for aa    -0.1052884803        -2.824143303        0.2049924180     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -394.5719852     RMS=    0.5585776598E-02
guidesymcheck> mean and sd:         0.0822972123        0.2545921732 atoms      3.0000     sigma from the mean for op        2 above threshold=       6
      17        0.8845783171        0.8845783171       -8.2770941743
      14        0.9054924534        0.9054924534       -6.4138511577
      29        0.9188849936        0.9188849936       -6.5368538637
      56        0.9276513218        0.9276513218       -6.9637419882
      46        0.9934712706        0.9934712706       -7.3914874825
      18        1.0343409254        1.0343409254       -6.3983287620
guidesymcheck> suggest replacing atom       18 with missing image for atom       17
guidesymcheck> suggest replacing atom       46 with missing image for atom       14
guidesymcheck> suggest replacing atom       56 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        174 E=     -391.8270939446 steps=  101 RMS= 0.74890E-02                               t=        4.9
guidesymcheck> suggest replacing atom       17 with missing image for atom       18
guidesymcheck> suggest replacing atom       14 with missing image for atom       46
guidesymcheck> suggest replacing atom       29 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        175 E=     -394.0391658210 steps=   74 RMS= 0.61062E-02                               t=        4.9
guidesymcheck> mean and sd:         0.1087111409        0.2612520411 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      62        0.8986547051        0.8991173766       -7.2655523159
       5        0.9391226313        0.9399864352       -6.4128682582
guidesymcheck> suggest replacing atom        5 with missing image for atom       62
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        176 E=     -393.3764606794 steps=   80 RMS= 0.59846E-02                               t=        4.9
guidesymcheck> suggest replacing atom       62 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        177 E=     -391.7684427096 steps=   83 RMS= 0.75671E-02                               t=        4.9
guidesymcheck> mean and sd:         0.1086116380        0.2610022723 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
       5        0.9082780413        1.8482644765       -5.3146963410
      14        0.9238793245        2.7074216600       -6.4837470645
guidesymcheck> suggest replacing atom       14 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        178 E=     -392.4455844000 steps=   81 RMS= 0.73199E-02                               t=        4.9
guidesymcheck> suggest replacing atom        5 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        179 E=     -393.4438538091 steps=   83 RMS= 0.52764E-02                               t=        4.9
guidesymcheck> mean and sd:         0.0825063070        0.2554814496 atoms      3.0000     sigma from the mean for op        5 above threshold=       6
      62        0.8894004337        2.6631223946       -7.1867709921
      29        0.9012077623        3.3722039113       -6.5171665294
       5        0.9104995346        2.7587640111       -5.3073779565
      56        0.9134178502        3.4351810414       -6.9389788798
      70        1.0118038122        1.0296716888       -8.2738553307
      26        1.0537719919        1.0785556433       -6.6295992124
guidesymcheck> suggest replacing atom       26 with missing image for atom       62
guidesymcheck> suggest replacing atom       70 with missing image for atom       29
guidesymcheck> suggest replacing atom       56 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        180 E=     -391.8270741902 steps=  101 RMS= 0.72892E-02                               t=        5.0
guidesymcheck> suggest replacing atom       62 with missing image for atom       26
guidesymcheck> suggest replacing atom       29 with missing image for atom       70
guidesymcheck> suggest replacing atom        5 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        181 E=     -394.0391252351 steps=   72 RMS= 0.66088E-02                               t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        182 E=    -393.868471152382     steps=  142 RMS= 0.68275E-02 Markov E=    -394.571985165329     t=        5.0
guidesymopt> initial guidesym value for identity orientation=    -2590.629702    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2693.137783    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2693.137783     iterations=    37 aa     -1.83453        -1.75271         4.91900    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2593.553574     iterations=    23 aa    -0.994629E-01   -0.261197E-01    0.432000    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2693.137783     iterations=    15 aa     0.184180        0.282602       -0.208348    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2560.729772     iterations=     9 aa     0.712836        -1.68790        0.714495    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2538.547946     iterations=    13 aa    -0.193347         1.53218        -1.00432    
guidesymopt> BEST orientation guidesym value     -2693.137783     for aa     0.1841797748        0.2826023228       -0.2083482181     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -393.8684712     RMS=    0.6827534516E-02
guidesymcheck> mean and sd:         0.0293671494        0.1692299696 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       5        1.0322985053        1.0322985053       -5.3114860455
      56        1.0708417626        1.0708417626       -5.1368370147
guidesymcheck> suggest replacing atom       56 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        183 E=     -394.0058440532 steps=   74 RMS= 0.77526E-02                               t=        5.0
guidesymcheck> suggest replacing atom        5 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        184 E=     -392.8939166376 steps=   73 RMS= 0.52664E-02                               t=        5.0
guidesymcheck> mean and sd:         0.0447083939        0.2042381008 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      56        1.0418290304        2.1126707931       -5.1157767043
      17        1.0452578609        1.0481037960       -6.1775042116
       5        1.0486334714        2.0809319767       -4.2420986612
guidesymcheck> suggest replacing atom        5 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        185 E=     -392.8850658299 steps=   80 RMS= 0.71344E-02                               t=        5.0
guidesymcheck> suggest replacing atom       56 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        186 E=     -394.0058820259 steps=   77 RMS= 0.63704E-02                               t=        5.0
guidesymcheck> mean and sd:         0.0445463694        0.2035347848 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      19        1.0168708870        1.0308418930       -5.2854294073
      17        1.0225599539        2.0706637499       -5.2854337199
      56        1.0841376866        3.1968084797       -5.2801489892
guidesymcheck> suggest replacing atom       56 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        187 E=     -394.0058460588 steps=   74 RMS= 0.64322E-02                               t=        5.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        188 E=     -392.8955539973 steps=   82 RMS= 0.57179E-02                               t=        5.1
guidesymcheck> mean and sd:         0.0302336048        0.1746764723 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      19        1.0278697778        2.0587116709       -4.2295140420
      56        1.1402546475        4.3370631272       -5.1303326748
guidesymcheck> suggest replacing atom       56 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        189 E=     -394.0058443309 steps=   75 RMS= 0.74175E-02                               t=        5.1
guidesymcheck> suggest replacing atom       19 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        190 E=     -392.9314398489 steps=   75 RMS= 0.59469E-02                               t=        5.1
guidesymcheck> new minimum improves the energy from     -393.8684712     to     -394.0058441    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        191 E=    -393.247355067512     steps=  166 RMS= 0.71211E-02 Markov E=    -394.005844053164     t=        5.1
guidesymopt> initial guidesym value for identity orientation=    -2582.207950    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2686.439354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2534.124867     iterations=     5 aa      2.12075        0.512520        -1.17209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2557.849385     iterations=    14 aa     -1.00252        0.311853        0.454422    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2559.758893     iterations=     9 aa      1.76254         1.65136       -0.825896E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2537.781479     iterations=    20 aa      1.71183       -0.303010        -1.73392    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2686.439354     iterations=    16 aa      3.20071       -0.350547        0.509978    
guidesymopt> BEST orientation guidesym value     -2686.439354     for aa      2.864209445        -1.234265326        0.5271450656     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -393.2473551     RMS=    0.7121125699E-02
guidesymcheck> mean and sd:         0.0451294794        0.2191315376 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      17        1.0679799487        1.0679799487       -5.2837750729
      24        1.1093183557        1.1093183557       -5.2845225224
      19        1.1759864688        1.1759864688       -4.4387468112
guidesymcheck> suggest replacing atom       19 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        192 E=     -394.0058978031 steps=  121 RMS= 0.38055E-02                               t=        5.1
guidesymcheck> suggest replacing atom       17 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        193 E=     -392.5882831129 steps=   81 RMS= 0.61463E-02                               t=        5.2
guidesymcheck> mean and sd:         0.0592745131        0.2474979161 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
       5        1.0540445854        1.0542848472       -5.2945421658
      17        1.0847475852        2.1527275340       -4.5360758684
      24        1.1022969011        2.2116152568       -5.2950016397
      19        1.1639858941        2.3399723628       -4.5358808242
guidesymcheck> suggest replacing atom       19 with missing image for atom        5
guidesymcheck> suggest replacing atom       24 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        194 E=     -394.0057913284 steps=   74 RMS= 0.79157E-02                               t=        5.2
guidesymcheck> suggest replacing atom        5 with missing image for atom       19
guidesymcheck> suggest replacing atom       17 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        195 E=     -392.4868702467 steps=   86 RMS= 0.70250E-02                               t=        5.2
guidesymcheck> mean and sd:         0.0599889276        0.2504512077 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      24        1.0847475852        3.2963628421       -5.2932779939
      17        1.1008198866        3.2535474205       -5.2952036831
       5        1.1022969011        2.1565817483       -4.4338835488
      19        1.1707916824        3.5107640453       -4.4345640542
guidesymcheck> suggest replacing atom       19 with missing image for atom       24
guidesymcheck> suggest replacing atom        5 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        196 E=     -395.1359131406 steps=   74 RMS= 0.51911E-02                               t=        5.2
guidesymcheck> suggest replacing atom       24 with missing image for atom       19
guidesymcheck> suggest replacing atom       17 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        197 E=     -392.4797241207 steps=   79 RMS= 0.76983E-02                               t=        5.2
guidesymcheck> mean and sd:         0.0447369638        0.2172309931 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      24        1.0644572004        4.3608200425       -4.4293121260
       5        1.0862244485        3.2428061968       -5.2917205838
      19        1.1731644578        4.6839285030       -4.4302686792
guidesymcheck> suggest replacing atom       19 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        198 E=     -393.9838248516 steps=   73 RMS= 0.73737E-02                               t=        5.2
guidesymcheck> suggest replacing atom       24 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        199 E=     -392.5853492307 steps=   92 RMS= 0.73245E-02                               t=        5.2
guidesymcheck> new minimum improves the energy from     -393.2473551     to     -395.1359131    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        200 E=    -395.308687954932     steps=  164 RMS= 0.74499E-02 Markov E=    -395.135913140571     t=        5.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -395.3086880     is too close to saved structure      1 with energy     -396.2384798     dist=     3.849
newres> Moving current best minimum to position      9 in the AVOID list E=    -395.3086880    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -395.3086879549
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2564.226560    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2664.064240    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2571.873513     iterations=    11 aa      1.12795        -1.68727        -1.27436    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2565.955040     iterations=     9 aa    -0.871338         1.72608       -0.425935    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2570.267440     iterations=     9 aa     0.643342       -0.241777         1.11912    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2562.134844     iterations=     7 aa    -0.127933        0.745899        0.247783    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2664.064240     iterations=     7 aa     0.131333        0.308954        0.136527    
guidesymopt> BEST orientation guidesym value     -2664.064240     for aa     0.1552071883        0.2973859000       -0.2013048240E-01 acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -387.0789090     RMS=    0.5092214818E-02
guidesymcheck> mean and sd:         0.0765654314        0.2808844940 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      20        1.0619166535        1.0619166535       -6.4568595916
      60        1.1109640640        1.1109640640       -5.1374694859
      54        1.1235736721        1.1235736721       -8.2862509153
      73        1.1674440350        1.1674440350       -5.1170611574
      58        1.1698303945        1.1698303945       -7.1599219881
guidesymcheck> suggest replacing atom       58 with missing image for atom       20
guidesymcheck> suggest replacing atom       73 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        201 E=     -386.0879867921 steps=   74 RMS= 0.52517E-02                               t=        5.3
guidesymcheck> suggest replacing atom       20 with missing image for atom       58
guidesymcheck> suggest replacing atom       60 with missing image for atom       73
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        202 E=     -387.9522556553 steps=  112 RMS= 0.67672E-02                               t=        5.4
guidesymcheck> mean and sd:         0.0609556653        0.2496555269 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      20        1.0696763289        2.1315929824       -7.3177133667
      41        1.0943490567        1.0951056122       -8.2861314053
      73        1.1397257572        2.3071697922       -5.3468145573
      48        1.1452539641        1.1460282093       -7.0978361280
guidesymcheck> suggest replacing atom       48 with missing image for atom       20
guidesymcheck> suggest replacing atom       73 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        203 E=     -389.9334071786 steps=   69 RMS= 0.72841E-02                               t=        5.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       48
guidesymcheck> suggest replacing atom       41 with missing image for atom       73
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        204 E=     -384.7579168858 steps=   80 RMS= 0.52840E-02                               t=        5.4
guidesymcheck> mean and sd:         0.0608473450        0.2493685415 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      20        1.0425355401        3.1741285225       -7.1742823289
      33        1.0995000796        1.1000353187       -8.2735101260
      47        1.1138400029        1.1153949545       -7.1840602929
      60        1.1850054623        2.2965499804       -5.1392616851
guidesymcheck> suggest replacing atom       60 with missing image for atom       20
guidesymcheck> suggest replacing atom       47 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        205 E=     -389.3275137229 steps=   76 RMS= 0.76353E-02                               t=        5.4
guidesymcheck> suggest replacing atom       20 with missing image for atom       60
guidesymcheck> suggest replacing atom       33 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        206 E=     -384.8057485208 steps=   78 RMS= 0.69964E-02                               t=        5.4
guidesymcheck> mean and sd:         0.0764707764        0.2804215522 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      73        1.0938481648        3.4015984112       -5.1495505112
      68        1.1147326525        1.1162285139       -7.2657948527
      20        1.1204424940        4.2945710165       -5.1387801573
      43        1.1247438744        1.1257866957       -8.2850648684
      60        1.1728625102        3.4694124905       -5.1406545847
guidesymcheck> suggest replacing atom       60 with missing image for atom       73
guidesymcheck> suggest replacing atom       43 with missing image for atom       68
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        207 E=     -386.1318977792 steps=   88 RMS= 0.70158E-02                               t=        5.4
guidesymcheck> suggest replacing atom       73 with missing image for atom       60
guidesymcheck> suggest replacing atom       68 with missing image for atom       43
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        208 E=     -388.0615659219 steps=   71 RMS= 0.53737E-02                               t=        5.4
guidesymcheck> new minimum improves the energy from     -387.0789090     to     -389.9334072    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        209 E=    -390.129734515440     steps=  243 RMS= 0.79899E-02 Markov E=    -389.933407178578     t=        5.5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2565.634425    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2580.653134    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2561.041915     iterations=     9 aa      1.61013         2.15773         1.34578    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2566.972604     iterations=     7 aa      1.28008         1.99460         1.65568    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2562.745652     iterations=     8 aa     -1.33729        -1.19045       -0.192079    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2568.382689     iterations=     6 aa     0.512065       -0.409923       -0.101393    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2570.969840     iterations=    10 aa     0.496944        -1.36842        -2.46314    
guidesymopt> BEST orientation guidesym value     -2580.653134     for aa     0.1133292145        -1.647075624        -1.467202430     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -390.1297345     RMS=    0.7989860380E-02
guidesymcheck> mean and sd:         0.2441255654        0.1635693759 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      20        0.7716648736        0.7716648736       -6.3971654495
guidesymcheck> mean and sd:         0.1946039189        0.1792906723 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      74        0.7347371674        0.7877351868       -8.4940528122
      10        0.7410748794        1.0976807663       -8.5559517808
      73        0.8796130397        1.4566193337       -5.4271843775
guidesymcheck> suggest replacing atom       73 with missing image for atom       74
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        210 E=     -391.1201011127 steps=  108 RMS= 0.73477E-02                               t=        5.5
guidesymcheck> suggest replacing atom       74 with missing image for atom       73
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        211 E=     -387.6224571190 steps=  120 RMS= 0.66953E-02                               t=        5.5
guidesymcheck> mean and sd:         0.1971797832        0.1926375405 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      19        0.8737015104        1.7490687466       -6.3916531462
      67        1.0602655211        1.6620840878       -5.3583339701
guidesymcheck> suggest replacing atom       67 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        212 E=     -391.1059479472 steps=  222 RMS= 0.66804E-02                               t=        5.5
guidesymcheck> suggest replacing atom       19 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        213 E=     -390.9814813882 steps=  150 RMS= 0.71493E-02                               t=        5.6
guidesymcheck> mean and sd:         0.2554233255        0.1964370720 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      47        1.0108174182        1.5489388717       -7.1107318244
      73        1.0466678900        3.0311352959       -5.3494391542
guidesymcheck> suggest replacing atom       73 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        214 E=     -392.0311809256 steps=  113 RMS= 0.65465E-02                               t=        5.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       73
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        215 E=     -388.3565624612 steps=  118 RMS= 0.61024E-02                               t=        5.6
guidesymcheck> new minimum improves the energy from     -390.1297345     to     -392.0311809    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        216 E=    -383.132353819521     steps=  456 RMS= 0.79393E-02 Markov E=    -392.031180925571     t=        5.6
guidesymopt> initial guidesym value for identity orientation=    -2578.428704    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2668.469214    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2583.992535     iterations=     8 aa     -2.15139       -0.301386         1.90557    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2578.651580     iterations=    15 aa      2.05350        -1.32263        -1.29661    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2579.743433     iterations=     6 aa     0.532155E-01    -2.32276        0.455420    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2573.288006     iterations=     8 aa    -0.996114        0.193069E-01     1.64244    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2580.634709     iterations=     9 aa     0.745495E-01     2.37789        -1.09968    
guidesymopt> BEST orientation guidesym value     -2668.469214     for aa     0.1928121169        0.2689336679        0.3199769126E-03 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -392.0311809     RMS=    0.7939317213E-02
guidesymcheck> mean and sd:         0.0756468464        0.2614959504 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
       9        0.9910317364        0.9910317364       -6.1180392111
      60        0.9975395153        0.9975395153       -5.9518341212
      58        1.0148302717        1.0148302717       -7.1465813674
      48        1.0592836778        1.0592836778       -7.2381171394
      20        1.1940070401        1.1940070401       -6.4008215063
guidesymcheck> suggest replacing atom       20 with missing image for atom        9
guidesymcheck> suggest replacing atom       48 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        217 E=     -388.7535035951 steps=   75 RMS= 0.79861E-02                               t=        5.7
guidesymcheck> suggest replacing atom        9 with missing image for atom       20
guidesymcheck> suggest replacing atom       60 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        218 E=     -392.5326682518 steps=   67 RMS= 0.55259E-02                               t=        5.7
guidesymcheck> mean and sd:         0.0639733173        0.2071291616 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      60        0.8998831470        1.8974226623       -5.2819625237
      48        0.9111038044        1.9703874821       -6.3443116104
      19        0.9420882831        0.9441783139       -6.3899681959
      73        0.9902500315        0.9931255643       -7.1672586076
guidesymcheck> suggest replacing atom       73 with missing image for atom       60
guidesymcheck> suggest replacing atom       19 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        219 E=     -389.3874056160 steps=   87 RMS= 0.73527E-02                               t=        5.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       73
guidesymcheck> suggest replacing atom       48 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        220 E=     -392.1774900652 steps=   74 RMS= 0.47502E-02                               t=        5.7
guidesymcheck> mean and sd:         0.0703133862        0.2345443501 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      60        0.9192218329        2.8166444952       -7.0997641331
      67        1.0486801245        1.0614432983       -5.3522851564
      47        1.0939744895        1.1080568921       -7.1085341713
      20        1.1569539867        2.3680372626       -6.3890722721
guidesymcheck> suggest replacing atom       20 with missing image for atom       60
guidesymcheck> suggest replacing atom       47 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        221 E=     -388.7036219993 steps=   86 RMS= 0.64759E-02                               t=        5.7
guidesymcheck> suggest replacing atom       60 with missing image for atom       20
guidesymcheck> suggest replacing atom       67 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        222 E=     -394.3377999925 steps=   79 RMS= 0.59017E-02                               t=        5.7
guidesymcheck> mean and sd:         0.0774640713        0.2685308872 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      48        0.9427311692        2.9301948872       -6.3962157148
      60        1.0229543567        3.8395988519       -6.3442446456
      20        1.1029523016        3.4709895642       -6.3451057621
       7        1.1276000461        1.1544488913       -6.3446533775
      68        1.1967462315        1.2279249861       -7.1538725389
guidesymcheck> suggest replacing atom       68 with missing image for atom       48
guidesymcheck> suggest replacing atom        7 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        223 E=     -390.8054578502 steps=   79 RMS= 0.58891E-02                               t=        5.7
guidesymcheck> suggest replacing atom       48 with missing image for atom       68
guidesymcheck> suggest replacing atom       60 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        224 E=     -392.1774936514 steps=   74 RMS= 0.43828E-02                               t=        5.7
guidesymcheck> new minimum improves the energy from     -392.0311809     to     -394.3378000    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        225 E=    -391.787318291135     steps=  156 RMS= 0.68432E-02 Markov E=    -394.337799992505     t=        5.8
guidesymopt> initial guidesym value for identity orientation=    -2572.006522    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2663.575840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2577.974482     iterations=    17 aa      1.04496        0.191155        -1.77726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2568.722892     iterations=    17 aa     0.601965        0.135202        0.631080    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2549.339949     iterations=    11 aa      1.48022         2.00995        -1.12922    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2663.575840     iterations=    15 aa     0.244236        0.223643       -0.414904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2558.314505     iterations=     8 aa    -0.352860         1.97189        0.630487    
guidesymopt> BEST orientation guidesym value     -2663.575840     for aa     0.2442364083        0.2236427949       -0.4149040504     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -391.7873183     RMS=    0.6843201037E-02
guidesymcheck> mean and sd:         0.0881248261        0.2942009749 atoms      3.0000     sigma from the mean for op        2 above threshold=       6
       9        1.0320573066        1.0320573066       -7.1412986994
      35        1.0352087983        1.0352087983       -5.8825572984
      60        1.0388192107        1.0388192107       -6.3339705817
       7        1.1084158841        1.1084158841       -5.3443568082
      73        1.1382921567        1.1382921567       -7.2119527028
      41        1.1547744656        1.1547744656       -5.2074725500
guidesymcheck> suggest replacing atom       41 with missing image for atom        9
guidesymcheck> suggest replacing atom       73 with missing image for atom       35
guidesymcheck> suggest replacing atom        7 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        226 E=     -391.4206152512 steps=   72 RMS= 0.65570E-02                               t=        5.8
guidesymcheck> suggest replacing atom        9 with missing image for atom       41
guidesymcheck> suggest replacing atom       35 with missing image for atom       73
guidesymcheck> suggest replacing atom       60 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        227 E=     -392.2722723770 steps=   72 RMS= 0.73703E-02                               t=        5.8
guidesymcheck> mean and sd:         0.0895207873        0.2956981872 atoms      3.0000     sigma from the mean for op        3 above threshold=       6
      35        0.9844614123        2.0196702105       -7.0433549053
      48        1.0384379229        1.0404651762       -6.3779837945
      19        1.0434150598        1.0439892764       -6.4108894539
      60        1.0847494086        2.1235686193       -5.4014306847
      47        1.1775491699        1.1788345112       -7.1099817918
      41        1.2077522525        2.3625267182       -5.3029553347
guidesymcheck> suggest replacing atom       41 with missing image for atom       35
guidesymcheck> suggest replacing atom       47 with missing image for atom       48
guidesymcheck> suggest replacing atom       60 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        228 E=     -390.6040646975 steps=   74 RMS= 0.72679E-02                               t=        5.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       41
guidesymcheck> suggest replacing atom       48 with missing image for atom       47
guidesymcheck> suggest replacing atom       19 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        229 E=     -393.2624980261 steps=   70 RMS= 0.79969E-02                               t=        5.8
guidesymcheck> mean and sd:         0.0891658774        0.2942568962 atoms      3.0000     sigma from the mean for op        4 above threshold=       6
      35        1.0048874456        3.0245576561       -5.2709208028
      48        1.0554016067        2.0958667829       -7.1636378400
       9        1.0571738795        2.0921159319       -6.3939610807
      60        1.0598426825        3.1834113018       -6.3819190905
      41        1.1163358556        3.4788625738       -5.2707624022
      68        1.2161055133        1.2183158884       -7.1635004809
guidesymcheck> suggest replacing atom       68 with missing image for atom       35
guidesymcheck> suggest replacing atom       41 with missing image for atom       48
guidesymcheck> suggest replacing atom       60 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        230 E=     -390.4124086216 steps=   78 RMS= 0.65017E-02                               t=        5.8
guidesymcheck> suggest replacing atom       35 with missing image for atom       68
guidesymcheck> suggest replacing atom       48 with missing image for atom       41
guidesymcheck> suggest replacing atom        9 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        231 E=     -391.0843113594 steps=   87 RMS= 0.67027E-02                               t=        5.8
guidesymcheck> mean and sd:         0.0887989795        0.2966860084 atoms      3.0000     sigma from the mean for op        5 above threshold=       6
      48        1.0308185659        3.1266853487       -5.2238556274
      35        1.0388603592        4.0634180153       -7.0994302425
      19        1.0389572694        2.0854283784       -5.3437554682
      41        1.1060571666        4.5849197404       -5.2788486375
       7        1.1373752323        2.2511576949       -5.3462614415
      67        1.2060607372        1.2103697714       -7.0488172968
guidesymcheck> suggest replacing atom       67 with missing image for atom       48
guidesymcheck> suggest replacing atom        7 with missing image for atom       35
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        232 E=     -391.7215648794 steps=   74 RMS= 0.68626E-02                               t=        5.8
guidesymcheck> suggest replacing atom       48 with missing image for atom       67
guidesymcheck> suggest replacing atom       35 with missing image for atom        7
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        233 E=     -392.2202470672 steps=   82 RMS= 0.78955E-02                               t=        5.8
guidesymcheck> new minimum improves the energy from     -391.7873183     to     -393.2624980    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        234 E=    -392.703768197242     steps=  184 RMS= 0.69985E-02 Markov E=    -393.262498026087     t=        5.9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.4725  ASTEP=    0.4305 Temperature is now:    1.4000
guidesymopt> initial guidesym value for identity orientation=    -2566.714728    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2674.784024    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2563.618304     iterations=    10 aa     0.765040        -2.47817         1.03846    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2674.784024     iterations=    13 aa      2.07587        -2.21596        0.510535    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2674.784024     iterations=    13 aa     0.248379        0.233431       -0.366286    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2555.122865     iterations=    10 aa    -0.989368        -1.20484         2.01696    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2674.784024     iterations=     8 aa     0.414943E-01    0.351769         1.01792    
guidesymopt> BEST orientation guidesym value     -2674.784024     for aa      2.075872352        -2.215964765        0.5105353520     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -393.2624980     RMS=    0.6998501510E-02
guidesymcheck> mean and sd:         0.0887352780        0.2969620833 atoms      3.0000     sigma from the mean for op        2 above threshold=       6
       9        1.0642830408        1.0642830408       -6.3939610807
      60        1.0814481394        1.0814481394       -6.3819190905
      41        1.0936880404        1.0936880404       -5.2707624022
      35        1.0938772902        1.0938772902       -5.2709208028
       7        1.1184934436        1.1184934436       -6.3812269281
      19        1.1217763974        1.1217763974       -6.3938452840
guidesymcheck> suggest replacing atom       19 with missing image for atom        9
guidesymcheck> suggest replacing atom        7 with missing image for atom       60
guidesymcheck> suggest replacing atom       35 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        235 E=     -393.1790909389 steps=   73 RMS= 0.42031E-02                               t=        5.9
guidesymcheck> suggest replacing atom        9 with missing image for atom       19
guidesymcheck> suggest replacing atom       60 with missing image for atom        7
guidesymcheck> suggest replacing atom       41 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        236 E=     -393.1790883396 steps=   70 RMS= 0.77321E-02                               t=        5.9
guidesymcheck> mean and sd:         0.0440542919        0.2113224414 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      60        1.0478259611        2.1292741006       -6.3539178004
       9        1.0572474135        2.1215304544       -6.4054982621
      41        1.1309321037        2.2246201441       -5.1976930399
guidesymcheck> suggest replacing atom       41 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        237 E=     -393.2344413132 steps=   72 RMS= 0.48915E-02                               t=        5.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        238 E=     -392.1538367865 steps=   84 RMS= 0.56973E-02                               t=        5.9
guidesymcheck> mean and sd:         0.0445498116        0.2136598079 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
       7        1.0717493952        2.1909676711       -6.3896682293
      19        1.0814724332        2.2038518870       -6.3980637631
      35        1.1199476323        2.2143880168       -5.2599232404
guidesymcheck> suggest replacing atom       35 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        239 E=     -393.2344327786 steps=   68 RMS= 0.61563E-02                               t=        5.9
guidesymcheck> suggest replacing atom        7 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        240 E=     -392.1538039036 steps=   68 RMS= 0.70650E-02                               t=        5.9
guidesymcheck> mean and sd:         0.0891257284        0.2982830366 atoms      3.0000     sigma from the mean for op        5 above threshold=       6
      60        1.0805913736        3.2104685305       -6.3892175972
       9        1.0843064287        3.2065617153       -6.3970870037
       7        1.0922523969        3.2832200680       -5.2355673942
      19        1.0925323808        3.2963842678       -5.3791109196
      35        1.1189284261        3.3333164429       -5.2828570005
      41        1.1342391232        3.3594223615       -5.2601995987
guidesymcheck> suggest replacing atom       41 with missing image for atom       60
guidesymcheck> suggest replacing atom       35 with missing image for atom        9
guidesymcheck> suggest replacing atom       19 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        241 E=     -393.3065217790 steps=   70 RMS= 0.50663E-02                               t=        5.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       41
guidesymcheck> suggest replacing atom        9 with missing image for atom       35
guidesymcheck> suggest replacing atom        7 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        242 E=     -391.0879517690 steps=   74 RMS= 0.68359E-02                               t=        6.0
guidesymcheck> new minimum improves the energy from     -393.2624980     to     -393.3065218    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        243 E=    -392.589744972703     steps=  209 RMS= 0.69032E-02 Markov E=    -393.306521779031     t=        6.0
guidesymopt> initial guidesym value for identity orientation=    -2573.662180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2601.821418    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2592.432386     iterations=    16 aa      2.27691         1.70941         1.35547    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2570.839944     iterations=    19 aa     -1.10301         1.10710       -0.214042    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2558.783157     iterations=     8 aa      1.85608        0.767735       -0.177925    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2576.263930     iterations=    10 aa     0.402245        0.197372         1.95415    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2571.665812     iterations=     9 aa    -0.413704       -0.306937        0.409443    
guidesymopt> BEST orientation guidesym value     -2601.821418     for aa     -1.680372966        -2.146512244       -0.8540389267     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -392.5897450     RMS=    0.6903247641E-02
guidesymcheck> mean and sd:         0.2474688430        0.1372711058 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        0.6706396855        0.6706396855       -6.9945458478
guidesymcheck> mean and sd:         0.1596217102        0.1421783316 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        0.7912387911        0.9721437336       -7.3640238068
guidesymcheck> mean and sd:         0.1705550109        0.1746653040 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      54        0.7873284462        0.9662240576       -7.3615748350
       7        0.9640783049        1.7938895754       -6.1258161860
guidesymcheck> suggest replacing atom        7 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        244 E=     -393.0353776528 steps=  110 RMS= 0.75464E-02                               t=        6.0
guidesymcheck> suggest replacing atom       54 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        245 E=     -392.3366995073 steps=  103 RMS= 0.76515E-02                               t=        6.0
guidesymcheck> mean and sd:         0.2474466573        0.1372799943 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
guidesymcheck> new minimum improves the energy from     -392.5897450     to     -393.0353777    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        246 E=    -390.660803513384     steps=  315 RMS= 0.75522E-02 Markov E=    -393.035377652755     t=        6.1
guidesymopt> initial guidesym value for identity orientation=    -2561.429559    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2656.231479    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2551.725687     iterations=     8 aa    -0.224669         2.16550         1.31924    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2557.809724     iterations=    12 aa      1.47927         1.32660         1.17741    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2572.589261     iterations=     7 aa      1.04884        -1.65077        0.158060    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2552.422985     iterations=    12 aa     0.782728         1.09625        0.294441E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2582.023039     iterations=     9 aa      2.56170       -0.730695        0.218196    
guidesymopt> BEST orientation guidesym value     -2656.231479     for aa     -1.476946215        -2.382749198       -0.1192675046E-01 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -390.6608035     RMS=    0.7552238763E-02
guidesymcheck> mean and sd:         0.0702778375        0.2392288961 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      60        1.0083249874        1.0083249874       -5.9147746902
      35        1.0670981601        1.0670981601       -7.2465711594
      48        1.0870117057        1.0870117057       -7.1552474419
      63        1.0947580106        1.0947580106       -6.1964656822
guidesymcheck> suggest replacing atom       63 with missing image for atom       60
guidesymcheck> suggest replacing atom       48 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        247 E=     -389.1630397298 steps=  270 RMS= 0.43772E-02                               t=        6.1
guidesymcheck> suggest replacing atom       60 with missing image for atom       63
guidesymcheck> suggest replacing atom       35 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        248 E=     -392.2468940556 steps=  221 RMS= 0.64335E-02                               t=        6.1
guidesymcheck> mean and sd:         0.1068192552        0.2851068208 atoms      3.0000     sigma from the mean for op        3 above threshold=       6
      35        0.9874548654        2.0545530254       -7.0902511815
      41        1.0445159384        1.0458035051       -6.1636598277
      67        1.0493018581        1.0496916763       -7.1850233085
      63        1.0590955934        2.1538536041       -5.3422103351
      19        1.0832330459        1.0889583959       -5.1165860886
      60        1.0861901166        2.0945151041       -5.3407790214
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
guidesymcheck> suggest replacing atom       63 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        249 E=     -394.5740105849 steps=  207 RMS= 0.48615E-02                               t=        6.2
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
guidesymcheck> suggest replacing atom       67 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        250 E=     -386.1720711146 steps=  181 RMS= 0.65703E-02                               t=        6.2
guidesymcheck> mean and sd:         0.1058266382        0.2808220572 atoms      3.0000     sigma from the mean for op        4 above threshold=       6
      60        0.9583069897        3.0528220938       -5.0406257531
      35        0.9971806488        3.0517336742       -5.0552951431
      41        1.0098101585        2.0556136635       -4.1958020281
      19        1.0665620490        2.1555204449       -4.1584645655
      63        1.0792524577        3.2331060618       -6.2160131968
      68        1.0882997794        1.0901649800       -7.0841419036
guidesymcheck> suggest replacing atom       68 with missing image for atom       60
guidesymcheck> suggest replacing atom       63 with missing image for atom       35
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        251 E=     -390.5786178567 steps=  114 RMS= 0.70299E-02                               t=        6.2
guidesymcheck> suggest replacing atom       60 with missing image for atom       68
guidesymcheck> suggest replacing atom       35 with missing image for atom       63
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        252 E=     -390.4760717121 steps=  162 RMS= 0.51656E-02                               t=        6.2
guidesymcheck> mean and sd:         0.0700523445        0.2384514833 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      41        1.0190705656        3.0746842291       -4.2346494031
      19        1.0298012464        3.1853216913       -4.2889738952
      35        1.0449593512        4.0966930254       -5.3704004964
      47        1.1464497234        1.1510879523       -7.1171692028
guidesymcheck> suggest replacing atom       47 with missing image for atom       41
guidesymcheck> suggest replacing atom       35 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        253 E=     -388.2731679141 steps=  184 RMS= 0.79159E-02                               t=        6.3
guidesymcheck> suggest replacing atom       41 with missing image for atom       47
guidesymcheck> suggest replacing atom       19 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        254 E=     -392.9084973410 steps=  174 RMS= 0.43230E-02                               t=        6.3
guidesymcheck> new minimum improves the energy from     -390.6608035     to     -394.5740106    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        255 E=    -391.734169757278     steps=  159 RMS= 0.76699E-02 Markov E=    -394.574010584924     t=        6.3
guidesymopt> initial guidesym value for identity orientation=    -2573.699079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2683.169826    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2580.575107     iterations=    18 aa     -1.87928        -1.49433        0.327851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2580.575107     iterations=    16 aa     0.228427        0.869983         1.86464    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2560.948651     iterations=     9 aa     -2.08647        -1.52380         1.38253    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2557.279387     iterations=     7 aa      1.71607         1.70381        0.690303    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2546.465184     iterations=     8 aa      1.72587       -0.746637       -0.488874    
guidesymopt> BEST orientation guidesym value     -2683.169826     for aa      1.714519981        -2.432533981        0.4636639477     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -394.5740106     RMS=    0.7669912867E-02
guidesymcheck> mean and sd:         0.0738496458        0.2705983714 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      60        1.0423855050        1.0423855050       -6.3806449923
      19        1.0548519109        1.0548519109       -6.3669216375
      11        1.0607201602        1.0607201602       -5.4214013076
      41        1.1290498210        1.1290498210       -6.3369177857
      35        1.1407514927        1.1407514927       -6.3396871324
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        256 E=     -394.7454893110 steps=   73 RMS= 0.67795E-02                               t=        6.3
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        257 E=     -394.5337287547 steps=   70 RMS= 0.73939E-02                               t=        6.3
guidesymcheck> mean and sd:         0.0438552842        0.2036665902 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      60        1.0198966821        2.0622821870       -6.3367726773
      19        1.0400399487        2.0948918596       -6.3907014920
      11        1.0643535027        2.1250736629       -5.3159202557
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        258 E=     -394.4097106988 steps=   77 RMS= 0.55626E-02                               t=        6.3
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        259 E=     -393.6227856359 steps=   72 RMS= 0.56800E-02                               t=        6.3
guidesymcheck> mean and sd:         0.0462085860        0.2151844925 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      11        1.0786840926        3.2037577555       -5.3457568911
      35        1.1092551729        2.2524852092       -6.3678193396
      41        1.1128485088        2.2438947141       -6.3840537822
guidesymcheck> suggest replacing atom       41 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        260 E=     -393.6478513653 steps=   70 RMS= 0.69674E-02                               t=        6.4
guidesymcheck> suggest replacing atom       11 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        261 E=     -394.4097144564 steps=   73 RMS= 0.74430E-02                               t=        6.4
guidesymcheck> mean and sd:         0.0730531707        0.2675134877 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      19        1.0387524540        3.1356406979       -6.3381440688
      60        1.0409106876        3.1056714183       -6.3824417153
      35        1.0832994763        3.3357846856       -6.3352715641
      11        1.0999940056        4.3037517611       -5.3239468960
      41        1.1050666329        3.3489613471       -6.3358558656
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        262 E=     -394.4561525905 steps=   74 RMS= 0.31829E-02                               t=        6.4
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        263 E=     -393.5722070336 steps=   73 RMS= 0.38291E-02                               t=        6.4
guidesymcheck> new minimum improves the energy from     -394.5740106     to     -394.7454893    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        264 E=    -394.321619502188     steps=  241 RMS= 0.78097E-02 Markov E=    -394.745489311044     t=        6.4
guidesymopt> initial guidesym value for identity orientation=    -2579.168329    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2683.432863    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2554.310512     iterations=    10 aa     0.257749         2.22898         2.06015    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2556.096909     iterations=     8 aa     0.873891         1.82871        -1.00750    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2683.432863     iterations=    22 aa     -2.17506        -1.79210       -0.156962    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2683.432863     iterations=    14 aa      3.23174       -0.331479        0.499461    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2556.509004     iterations=     7 aa    -0.468459         1.54729         1.66554    
guidesymopt> BEST orientation guidesym value     -2683.432863     for aa     -1.868486548        -2.096211027       -0.8533608433E-01 acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -394.3216195     RMS=    0.7809728975E-02
guidesymcheck> mean and sd:         0.0446132204        0.2052976009 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      35        1.0300765530        1.0300765530       -7.2540701073
      41        1.0447607717        1.0447607717       -6.4556516493
      11        1.0755796043        1.0755796043       -5.1599431574
guidesymcheck> suggest replacing atom       11 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        265 E=     -394.4003750939 steps=   67 RMS= 0.65351E-02                               t=        6.4
guidesymcheck> suggest replacing atom       35 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        266 E=     -391.4548162607 steps=   79 RMS= 0.42308E-02                               t=        6.5
guidesymcheck> mean and sd:         0.0707485447        0.2419267591 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      35        0.9437048447        1.9737813976       -4.2283778332
      41        0.9457499863        1.9905107579       -5.3849781189
      19        0.9554163865        0.9646936317       -6.3469274858
      60        0.9664458890        0.9794283888       -6.3938987251
      11        1.0627714853        2.1383510895       -4.2774094327
guidesymcheck> suggest replacing atom       11 with missing image for atom       35
guidesymcheck> suggest replacing atom       60 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        267 E=     -394.3576375264 steps=   82 RMS= 0.64160E-02                               t=        6.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       11
guidesymcheck> suggest replacing atom       41 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        268 E=     -391.4083158086 steps=   79 RMS= 0.71902E-02                               t=        6.5
guidesymcheck> mean and sd:         0.0702750780        0.2408946471 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      35        0.8849536005        2.8587349982       -4.2359017845
      41        0.9154484421        2.9059592000       -5.3295751216
      60        0.9458632780        1.9252916668       -6.3473171939
      19        0.9618133392        1.9265069709       -6.3444091989
      11        1.1304999262        3.2688510157       -4.2791395628
guidesymcheck> suggest replacing atom       11 with missing image for atom       35
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        269 E=     -394.4099981818 steps=   72 RMS= 0.63339E-02                               t=        6.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       11
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        270 E=     -392.2033079923 steps=   75 RMS= 0.59733E-02                               t=        6.5
guidesymcheck> mean and sd:         0.0458968348        0.2122260656 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      19        1.0171791577        2.9436861286       -7.2508415212
      60        1.0278081617        2.9530998285       -6.4069874262
      11        1.2017006926        4.4705517084       -4.2366330194
guidesymcheck> suggest replacing atom       11 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        271 E=     -394.4003407005 steps=   67 RMS= 0.73223E-02                               t=        6.5
guidesymcheck> suggest replacing atom       19 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        272 E=     -393.7381481634 steps=   68 RMS= 0.72588E-02                               t=        6.5
guidesymcheck> new minimum improves the energy from     -394.3216195     to     -394.4099982    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        273 E=    -391.903355227015     steps=  197 RMS= 0.51609E-02 Markov E=    -394.409998181766     t=        6.5
guidesymopt> initial guidesym value for identity orientation=    -2578.501127    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2692.641801    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2692.641801     iterations=    16 aa      3.00688         1.62435        0.301194    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2692.641801     iterations=    17 aa     0.128323E-01    0.352113        0.983360    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2554.934607     iterations=     9 aa    -0.331468         1.88243        0.799656    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2558.748424     iterations=    14 aa     -1.67895        0.374583        0.639884    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2554.934607     iterations=    11 aa     -1.38611       -0.450275        -1.43309    
guidesymopt> BEST orientation guidesym value     -2692.641801     for aa     0.1283232013E-01    0.3521125272        0.9833597049     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -394.4099982     RMS=    0.5160861551E-02
guidesymcheck> mean and sd:         0.0439150027        0.2090070051 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        1.0530810736        1.0530810736       -6.3436267126
      41        1.0742992882        1.0742992882       -6.3859581933
      19        1.0759344001        1.0759344001       -6.3274049942
guidesymcheck> suggest replacing atom       19 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        274 E=     -393.3216723146 steps=   71 RMS= 0.57535E-02                               t=        6.6
guidesymcheck> suggest replacing atom       11 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        275 E=     -393.3017889718 steps=   72 RMS= 0.63143E-02                               t=        6.6
guidesymcheck> mean and sd:         0.0434252684        0.2007991676 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      60        1.0223278726        1.0225611518       -5.3125456396
      19        1.0260656151        2.1020000152       -5.2675775361
      11        1.0328788608        2.0859599344       -5.2773130328
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        276 E=     -393.3463887033 steps=   78 RMS= 0.73849E-02                               t=        6.6
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        277 E=     -394.3576468948 steps=   69 RMS= 0.72395E-02                               t=        6.6
guidesymcheck> mean and sd:         0.0421928488        0.1947630956 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      35        0.9890660878        0.9983497780       -6.3404772476
      41        0.9971163405        2.0753553169       -6.3285885935
      60        1.0026584479        2.0252195996       -5.2709560412
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        278 E=     -394.4096731428 steps=   82 RMS= 0.70857E-02                               t=        6.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        279 E=     -393.2963928782 steps=   68 RMS= 0.57663E-02                               t=        6.6
guidesymcheck> mean and sd:         0.0445132844        0.2120873581 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      35        1.0469367071        2.0452864851       -5.2645314149
      41        1.0608759368        3.1362312536       -5.3151363450
      19        1.1403732476        3.2463129509       -6.3282017056
guidesymcheck> suggest replacing atom       19 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        280 E=     -393.3140793324 steps=   76 RMS= 0.60247E-02                               t=        6.6
guidesymcheck> suggest replacing atom       35 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        281 E=     -394.4560709945 steps=   72 RMS= 0.62052E-02                               t=        6.6
guidesymcheck> new minimum improves the energy from     -394.4099982     to     -394.4560710    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        282 E=    -394.456110959670     steps=  127 RMS= 0.78627E-02 Markov E=    -394.456070994542     t=        6.6
guidesymopt> initial guidesym value for identity orientation=    -2588.793169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2692.339062    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2692.339062     iterations=     6 aa     0.300680        0.183105       -0.923252    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2576.901570     iterations=     8 aa     0.907482       -0.689416       -0.755572    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2692.339062     iterations=     8 aa     0.896484E-01    0.332566        0.582778    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2592.076238     iterations=    28 aa    -0.709768        0.572844         1.73431    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2569.072237     iterations=    12 aa     0.726723         1.82927         2.37402    
guidesymopt> BEST orientation guidesym value     -2692.339062     for aa     0.3006799986        0.1831048253       -0.9232518031     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -394.4561110     RMS=    0.7862675152E-02
guidesymcheck> mean and sd:         0.0296116749        0.1653390580 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      41        0.9939739420        0.9939739420       -5.3298001006
      19        1.0618509965        1.0618509965       -6.3802655084
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        283 E=     -393.3216841919 steps=   75 RMS= 0.46952E-02                               t=        6.7
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        284 E=     -394.4003627912 steps=   70 RMS= 0.79162E-02                               t=        6.7
guidesymcheck> mean and sd:         0.0569936923        0.2164137994 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      35        0.9400022945        0.9448816276       -6.3879211490
      41        0.9562351772        1.9502091192       -5.2728693143
      19        0.9818373323        2.0436883289       -6.3383899172
      11        0.9955176867        1.0020555683       -6.3784687488
guidesymcheck> suggest replacing atom       11 with missing image for atom       35
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        285 E=     -394.3576637511 steps=   62 RMS= 0.54110E-02                               t=        6.7
guidesymcheck> suggest replacing atom       35 with missing image for atom       11
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        286 E=     -394.3576236894 steps=   69 RMS= 0.66678E-02                               t=        6.7
guidesymcheck> mean and sd:         0.0560498347        0.2123857968 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      19        0.9417629365        2.9854512654       -6.3278684294
      11        0.9489406796        1.9509962479       -6.3406574498
      35        0.9516272214        1.8965088490       -6.3370641745
      60        0.9604723387        0.9845721156       -5.2705991064
guidesymcheck> suggest replacing atom       60 with missing image for atom       19
guidesymcheck> suggest replacing atom       35 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        287 E=     -394.4096615977 steps=   65 RMS= 0.75328E-02                               t=        6.7
guidesymcheck> suggest replacing atom       19 with missing image for atom       60
guidesymcheck> suggest replacing atom       11 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        288 E=     -394.3576073951 steps=   65 RMS= 0.68418E-02                               t=        6.7
guidesymcheck> mean and sd:         0.0296865872        0.1656999015 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      35        1.0268791434        2.9233879924       -6.3359535562
      60        1.0345642166        2.0191363322       -6.3369452728
guidesymcheck> suggest replacing atom       60 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        289 E=     -393.3649219312 steps=   81 RMS= 0.68818E-02                               t=        6.7
guidesymcheck> suggest replacing atom       35 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        290 E=     -393.3115233438 steps=   69 RMS= 0.79404E-02                               t=        6.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        291 E=    -391.302359570673     steps=  219 RMS= 0.76755E-02 Markov E=    -394.456110959670     t=        6.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        292 E=    -390.316693340352     steps=  269 RMS= 0.61583E-02 Markov E=    -394.456110959670     t=        6.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        293 E=    -390.100353884289     steps=  224 RMS= 0.69186E-02 Markov E=    -394.456110959670     t=        6.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        294 E=    -394.265152162028     steps=  164 RMS= 0.70130E-02 Markov E=    -394.456110959670     t=        6.9
guidesymopt> initial guidesym value for identity orientation=    -2576.648504    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2676.495343    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2676.495343     iterations=    14 aa     0.435125       -0.190872        -2.83733    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2576.951465     iterations=    13 aa    -0.370290E-01    0.318442        -2.88553    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2561.625764     iterations=    11 aa     -1.32007       -0.100148        0.262270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2555.963653     iterations=     8 aa      1.78897         1.36249        -1.01163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2569.283403     iterations=     9 aa     0.807289E-01    -1.49287        -2.28436    
guidesymopt> BEST orientation guidesym value     -2676.495343     for aa      3.293416392        0.3712835921        0.4345712749     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -394.2651522     RMS=    0.7012964482E-02
guidesymcheck> mean and sd:         0.0454581405        0.2075684532 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      60        1.0151737411        1.0151737411       -7.2952977424
      35        1.0213365469        1.0213365469       -7.3439820172
      41        1.1452858569        1.1452858569       -5.0359191849
guidesymcheck> suggest replacing atom       41 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        295 E=     -394.4003386485 steps=   67 RMS= 0.76937E-02                               t=        6.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        296 E=     -394.4003256637 steps=  100 RMS= 0.65090E-02                               t=        6.9
guidesymcheck> mean and sd:         0.0703386681        0.2347678794 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      19        0.9011964315        0.9084606454       -6.3314683790
      11        0.9159683496        0.9237993707       -6.3886585857
      35        0.9338405263        1.9551770732       -6.3790060592
      60        0.9418063489        1.9569800901       -5.2707763315
      41        1.0436959531        2.1889818100       -6.3373753769
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
guidesymcheck> suggest replacing atom       60 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        297 E=     -394.4100044145 steps=   78 RMS= 0.73835E-02                               t=        6.9
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
guidesymcheck> suggest replacing atom       11 with missing image for atom       60
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        298 E=     -394.2094676968 steps=   98 RMS= 0.78887E-02                               t=        6.9
guidesymcheck> mean and sd:         0.0722356693        0.2419083371 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      60        0.9350035438        2.8919836339       -7.3003168848
      11        0.9448346704        1.8686340411       -6.3408510465
      35        0.9565460917        2.9117231649       -7.2992384958
      19        0.9601556151        1.8686162605       -6.3432542435
      41        1.0822427815        3.2712245915       -5.0192674805
guidesymcheck> suggest replacing atom       41 with missing image for atom       60
guidesymcheck> suggest replacing atom       19 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        299 E=     -393.3216555757 steps=   72 RMS= 0.75683E-02                               t=        6.9
guidesymcheck> suggest replacing atom       60 with missing image for atom       41
guidesymcheck> suggest replacing atom       11 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        300 E=     -393.2667584306 steps=   96 RMS= 0.70493E-02                               t=        7.0
guidesymcheck> mean and sd:         0.0444816365        0.2027084723 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      19        0.9931872538        2.8618035143       -5.2749759804
      11        1.0055555774        2.8741896185       -5.2794200650
      41        1.1098155146        4.3810401061       -6.3267941546
guidesymcheck> suggest replacing atom       41 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        301 E=     -394.4003793526 steps=   71 RMS= 0.66931E-02                               t=        7.0
guidesymcheck> suggest replacing atom       19 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        302 E=     -394.2652289114 steps=  105 RMS= 0.38745E-02                               t=        7.0
guidesymcheck> new minimum improves the energy from     -394.2651522     to     -394.4100044    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        303 E=    -393.089935554546     steps=  170 RMS= 0.65014E-02 Markov E=    -394.410004414510     t=        7.0
newres> Moving current best minimum to position     10 in the AVOID list E=    -394.5740106    
newres> Energy has not improved since step       50 - reseeding
newres> Parallel run      1 has the highest energy      -394.5740105849
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2553.369793    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2573.728459    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2573.728459     iterations=    12 aa     -2.68513       -0.968074       -0.328955    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2568.762278     iterations=     9 aa     -1.06072       -0.789502        -2.57583    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2562.376587     iterations=    12 aa    -0.777408         1.54109        0.281358    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2575.260538     iterations=     9 aa      1.00841       -0.953673         1.89800    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2567.665685     iterations=     7 aa     -1.34859        -1.38580         1.51975    
guidesymopt> BEST orientation guidesym value     -2575.260538     for aa      1.008412044       -0.9536729558         1.897997425     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -380.7256479     RMS=    0.6707983960E-02
guidesymcheck> mean and sd:         0.2078790527        0.1717413613 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      25        0.8516072172        0.8516072172       -7.7047311130
guidesymcheck> mean and sd:         0.2004370308        0.1614959265 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        0.8620272646        0.9914910867       -6.2603399960
guidesymcheck> mean and sd:         0.2013523313        0.1652642106 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      61        0.9452043367        1.5790663199       -7.3004769853
guidesymcheck> mean and sd:         0.2095612095        0.1739838283 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
       6        0.7558424062        1.5418240365       -8.4340960311
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        304 E=    -384.296989698855     steps=  328 RMS= 0.74735E-02 Markov E=    -380.725647852604     t=        7.1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -384.2969897     is too close to saved structure      1 with energy     -396.2384798     dist=     3.649
newres> Moving current best minimum to position     11 in the AVOID list E=    -384.2969897    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -384.2969896989
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2513.388231    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2561.786579    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2561.786579     iterations=    12 aa     -1.67820       -0.537265       -0.919641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2536.689745     iterations=    11 aa    -0.202330         2.36998         1.92148    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2566.364216     iterations=    21 aa    -0.781032       -0.218223       -0.964040    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2514.029313     iterations=     9 aa    -0.879100        -1.42617         2.50465    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2569.927418     iterations=    38 aa     0.148865        -1.27880         1.20175    
guidesymopt> BEST orientation guidesym value     -2569.927418     for aa     0.1488650792        -1.278803755         1.201749623     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -381.6523054     RMS=    0.7785312189E-02
guidesymcheck> mean and sd:         0.2242648761        0.1216251906 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2368241416        0.1281681544 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> mean and sd:         0.2394771374        0.1353931101 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2203064943        0.1173895752 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        305 E=    -380.622742592880     steps=  407 RMS= 0.75177E-02 Markov E=    -381.652305431192     t=        7.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        306 E=    -386.382714770082     steps=  261 RMS= 0.71212E-02 Markov E=    -381.652305431192     t=        7.3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
newres> Minimum energy     -386.3827148     is too close to saved structure      2 with energy     -394.3875014     dist=     3.802
newres> Moving current best minimum to position     12 in the AVOID list E=    -386.3827148    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -386.3827147701
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2547.340657    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2565.070716    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2553.178974     iterations=     9 aa     -2.04425         1.11577       -0.892871    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2577.302367     iterations=    13 aa     0.611813         2.31652        0.577936    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2563.808369     iterations=     9 aa    -0.758279        -1.24952       -0.723334    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2549.816139     iterations=    11 aa     0.678902        0.148379E-01     1.38305    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2560.943452     iterations=    13 aa     -1.09676        -1.60565       -0.940013    
guidesymopt> BEST orientation guidesym value     -2577.302367     for aa     0.6118129446         2.316517838        0.5779361295     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -382.8588832     RMS=    0.7001073681E-02
guidesymcheck> mean and sd:         0.1997318076        0.1353464705 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2029474022        0.1398693885 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      67        0.7970834263        1.2528493332       -7.3132329533
guidesymcheck> mean and sd:         0.2008810407        0.1298324439 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2053576975        0.1503465010 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      48        0.7153797820        1.6077154034       -6.7750603882
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        307 E=    -391.956086735399     steps=  321 RMS= 0.75082E-02 Markov E=    -382.858883185485     t=        7.5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2558.091780    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2669.669659    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2565.616257     iterations=     7 aa      1.88884        0.742034        -1.35130    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2669.669659     iterations=    14 aa    -0.860447       -0.119556        -1.10637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2549.645187     iterations=    14 aa     0.277816        -1.95630        0.244658    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2585.004496     iterations=    12 aa     0.621178       -0.189196         2.81568    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2669.669659     iterations=    12 aa      1.85830         1.39115       -0.845169E-01
guidesymopt> BEST orientation guidesym value     -2669.669659     for aa      1.858304075         1.391146273       -0.8451692319E-01 acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -391.9560867     RMS=    0.7508237557E-02
guidesymcheck> mean and sd:         0.0731492150        0.2631486023 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      65        0.9900960976        0.9900960976       -6.4517955395
      68        0.9983281993        0.9983281993       -5.3821856300
      19        1.0184815125        1.0184815125       -7.6678221669
      67        1.0858122262        1.0858122262       -4.2716239570
      48        1.1834663165        1.1834663165       -5.1510660166
guidesymcheck> suggest replacing atom       48 with missing image for atom       65
guidesymcheck> suggest replacing atom       67 with missing image for atom       68
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        308 E=     -393.8781898465 steps=   99 RMS= 0.40986E-02                               t=        7.5
guidesymcheck> suggest replacing atom       65 with missing image for atom       48
guidesymcheck> suggest replacing atom       68 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        309 E=     -388.7665200056 steps=   74 RMS= 0.75904E-02                               t=        7.6
guidesymcheck> mean and sd:         0.0706071976        0.2399874856 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      65        0.9106404535        1.9007365510       -4.2597155463
      47        0.9214941191        0.9379987397       -6.1994837054
      68        0.9416807558        1.9400089551       -4.1816646735
      66        0.9905565614        0.9931197060       -7.6542910466
      67        1.0692279356        2.1550401618       -4.2182032113
guidesymcheck> suggest replacing atom       67 with missing image for atom       65
guidesymcheck> suggest replacing atom       66 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        310 E=     -389.6424362162 steps=   84 RMS= 0.78172E-02                               t=        7.6
guidesymcheck> suggest replacing atom       65 with missing image for atom       67
guidesymcheck> suggest replacing atom       47 with missing image for atom       66
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        311 E=     -391.1565314284 steps=   83 RMS= 0.55260E-02                               t=        7.6
guidesymcheck> mean and sd:         0.0723918985        0.2465619651 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      47        0.9404861326        1.8784848723       -7.4275736139
      65        0.9427606265        2.8434971776       -4.2249376421
      68        0.9730500571        2.9130590121       -5.3399887256
      41        1.0503259600        1.0592177533       -7.4685374176
      48        1.0608296138        2.2522675061       -4.2283116076
guidesymcheck> suggest replacing atom       48 with missing image for atom       47
guidesymcheck> suggest replacing atom       41 with missing image for atom       65
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        312 E=     -390.9136599410 steps=   82 RMS= 0.71932E-02                               t=        7.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       48
guidesymcheck> suggest replacing atom       65 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        313 E=     -391.8366977304 steps=   89 RMS= 0.55466E-02                               t=        7.6
guidesymcheck> mean and sd:         0.0755548674        0.2720463377 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      47        1.0238222143        2.9023070866       -4.4593852939
      65        1.0369116167        3.8804087943       -7.4354047953
      48        1.0616834368        3.3139509429       -4.4628542486
      21        1.1282168682        1.1413354931       -7.4173608014
      67        1.2059741409        3.3689858785       -4.4867139627
guidesymcheck> suggest replacing atom       67 with missing image for atom       47
guidesymcheck> suggest replacing atom       21 with missing image for atom       65
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        314 E=     -392.5868962971 steps=   76 RMS= 0.72410E-02                               t=        7.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       67
guidesymcheck> suggest replacing atom       65 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        315 E=     -391.9491841129 steps=   76 RMS= 0.61087E-02                               t=        7.6
guidesymcheck> new minimum improves the energy from     -391.9560867     to     -393.8781898    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        316 E=    -392.470801497545     steps=  234 RMS= 0.45712E-02 Markov E=    -393.878189846546     t=        7.6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -392.4708015     is too close to saved structure      1 with energy     -396.2384798     dist=     3.072
newres> Moving current best minimum to position     13 in the AVOID list E=    -392.4708015    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -392.4708014975
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2485.531869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2546.838588    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2546.838588     iterations=    30 aa      2.29470        -1.33403        -1.22418    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2546.838588     iterations=    17 aa     -1.03807         2.36489         1.14610    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2493.654939     iterations=    12 aa      2.48779        -1.05523        0.279603    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2512.748036     iterations=     9 aa     -1.06351         2.46059        0.190195    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2546.838588     iterations=    24 aa    -0.978984       -0.150829E-01    -1.43330    
guidesymopt> BEST orientation guidesym value     -2546.838588     for aa     -1.798989032         2.111163948         1.317965234     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -379.9929041     RMS=    0.7715904931E-02
guidesymcheck> mean and sd:         0.2646149697        0.1385021406 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       9        0.6921295049        0.6921295049       -6.6657001279
guidesymcheck> mean and sd:         0.2485397281        0.1386330862 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> mean and sd:         0.2486289905        0.1392494834 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2747927790        0.1665704893 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      53        1.0688845376        2.3018283210       -5.5447289449
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        317 E=    -378.262608653856     steps=  294 RMS= 0.58220E-02 Markov E=    -379.992904142415     t=        7.8
guidesymopt> initial guidesym value for identity orientation=    -2491.617906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2576.316954    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2576.316954     iterations=    14 aa      2.43390       -0.524706        -1.00291    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2576.316954     iterations=    12 aa      2.12144        0.870402       -0.435759    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2576.316954     iterations=    18 aa     -1.00474        0.981700E-01    -1.66463    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2576.316954     iterations=    17 aa    -0.700849       -0.546764       -0.259171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2489.497548     iterations=     9 aa     0.114760        0.142242         1.34010    
guidesymopt> BEST orientation guidesym value     -2576.316954     for aa    -0.7008488037       -0.5467639557       -0.2591709027     acc/rej=     4     1
guidesymcheck> called for configuration with energy=    -378.2626087     RMS=    0.5822027853E-02
guidesymcheck> mean and sd:         0.1941163689        0.1467481474 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        0.7249760003        0.7249760003       -7.2697293264
guidesymcheck> mean and sd:         0.1976605624        0.1659602233 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        0.7928319892        1.5178079895       -7.2697293264
      31        0.7932106580        0.9103829043       -6.2580202105
guidesymcheck> suggest replacing atom       31 with missing image for atom       30
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        318 E=     -382.4641195790 steps=  370 RMS= 0.70706E-02                               t=        7.8
guidesymcheck> suggest replacing atom       30 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        319 E=     -379.1439728262 steps=  533 RMS= 0.69847E-02                               t=        7.9
guidesymcheck> mean and sd:         0.1879458969        0.1384632031 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.1932565559        0.1432243340 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
guidesymcheck> new minimum improves the energy from     -378.2626087     to     -382.4641196    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        320 E=    -385.625966946028     steps=  410 RMS= 0.67104E-02 Markov E=    -382.464119579034     t=        8.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -385.6259669     is too close to saved structure      1 with energy     -396.2384798     dist=     3.521
newres> Moving current best minimum to position     14 in the AVOID list E=    -385.6259669    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -385.6259669460
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2518.512642    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2550.334542    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2522.177160     iterations=    10 aa     -1.63751        -2.77507        0.642876    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2550.334542     iterations=     7 aa    -0.863267        0.904188        -2.75567    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2542.457008     iterations=     9 aa     -1.86672        0.736986         1.86432    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2542.629581     iterations=    14 aa    -0.747916        0.434229        -1.46426    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2520.385902     iterations=    15 aa      1.34637       -0.381613       -0.448750    
guidesymopt> BEST orientation guidesym value     -2550.334542     for aa    -0.8632670601        0.9041881266        -2.755665709     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -383.6793343     RMS=    0.6376118077E-02
guidesymcheck> mean and sd:         0.2620978174        0.1482423864 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      70        0.7518642648        0.7518642648       -6.9131830988
      42        0.7997173949        0.7997173949       -4.8572453899
guidesymcheck> suggest replacing atom       42 with missing image for atom       70
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        321 E=     -389.7907551347 steps=  264 RMS= 0.70355E-02                               t=        8.1
guidesymcheck> suggest replacing atom       70 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        322 E=     -389.7615022460 steps=  215 RMS= 0.62280E-02                               t=        8.1
guidesymcheck> mean and sd:         0.2300273838        0.1564607277 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        0.9417696173        1.5559324957       -6.4928758952
guidesymcheck> mean and sd:         0.2416422638        0.1766102576 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      42        0.8957718843        2.1502348763       -4.6880194447
guidesymcheck> mean and sd:         0.2556209886        0.1423095945 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      70        0.8901160971        2.2042285479       -7.0173294499
guidesymcheck> new minimum improves the energy from     -383.6793343     to     -389.7907551    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        323 E=    -392.092274462282     steps=  280 RMS= 0.71730E-02 Markov E=    -389.790755134688     t=        8.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
newres> Minimum energy     -392.0922745     is too close to saved structure      3 with energy     -392.3615622     dist=     3.947
newres> Moving current best minimum to position     15 in the AVOID list E=    -392.0922745    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -392.0922744623
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2547.455583    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2644.837424    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2556.236962     iterations=    11 aa      2.29191        -1.44585        0.990947    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2644.837424     iterations=    16 aa      2.05214         1.04691       -0.240697    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2548.300801     iterations=    15 aa    -0.100436E-01    -1.19891        -2.15223    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2558.394854     iterations=    17 aa    -0.785257        -1.01606         1.01678    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2538.448177     iterations=     8 aa     -1.02277         1.60657        0.669930    
guidesymopt> BEST orientation guidesym value     -2644.837424     for aa      2.384269854       -0.8949873568        -1.007245843     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -390.3133483     RMS=    0.6260449197E-02
guidesymcheck> mean and sd:         0.1173937342        0.3308466979 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      39        1.1176312963        1.1176312963       -6.1657627346
      22        1.1926622040        1.1926622040       -6.9205057345
guidesymcheck> suggest replacing atom       22 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        324 E=     -388.5796491063 steps=   83 RMS= 0.76118E-02                               t=        8.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        325 E=     -391.2421997649 steps=   79 RMS= 0.51357E-02                               t=        8.3
guidesymcheck> mean and sd:         0.1005653197        0.2904910578 atoms      3.0000     sigma from the mean for op        3 above threshold=       6
      10        0.9748939700        2.0033643553       -6.2663958140
      11        0.9883472911        1.9923155817       -5.4932832425
      26        0.9922602734        2.0108272811       -6.3145356209
      39        0.9941380255        2.1117693218       -7.0704100885
       1        1.0438429572        1.0447453346       -7.1875959806
      73        1.0778559541        1.0780561804       -9.4913307289
guidesymcheck> suggest replacing atom       73 with missing image for atom       10
guidesymcheck> suggest replacing atom        1 with missing image for atom       11
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        326 E=     -385.4977329213 steps=   84 RMS= 0.53269E-02                               t=        8.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       73
guidesymcheck> suggest replacing atom       11 with missing image for atom        1
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        327 E=     -394.1638004188 steps=  116 RMS= 0.70307E-02                               t=        8.3
guidesymcheck> mean and sd:         0.1007724595        0.2916884415 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
       8        0.9973598765        1.9682500212       -5.2837443664
      11        1.0297440536        3.0220596353       -7.1279478115
      54        1.0726863499        2.1247029415       -7.1443733173
      67        1.1290171298        1.1304896705       -8.5156356989
guidesymcheck> suggest replacing atom       67 with missing image for atom        8
guidesymcheck> suggest replacing atom       54 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        328 E=     -385.4497651074 steps=   86 RMS= 0.63478E-02                               t=        8.3
guidesymcheck> suggest replacing atom        8 with missing image for atom       67
guidesymcheck> suggest replacing atom       11 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        329 E=     -395.1710560449 steps=   66 RMS= 0.64732E-02                               t=        8.3
guidesymcheck> mean and sd:         0.1173985969        0.3308972534 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      49        1.1403563650        1.1499821495       -9.4859215832
      22        1.1932811043        2.3981942448       -7.0313621914
guidesymcheck> suggest replacing atom       22 with missing image for atom       49
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        330 E=     -391.7553853930 steps=   88 RMS= 0.66497E-02                               t=        8.3
guidesymcheck> suggest replacing atom       49 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        331 E=     -388.1347080444 steps=   77 RMS= 0.79287E-02                               t=        8.3
guidesymcheck> new minimum improves the energy from     -390.3133483     to     -395.1710560    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        332 E=    -389.171341507720     steps=  396 RMS= 0.58957E-02 Markov E=    -395.171056044864     t=        8.4
guidesymopt> initial guidesym value for identity orientation=    -2562.633597    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2672.831120    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2576.154043     iterations=    11 aa      1.17690        -2.23080        0.975428    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2575.182195     iterations=    10 aa     -1.75522       -0.766587         1.67044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2586.134277     iterations=    20 aa     0.649363        0.496758        -1.34763    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2580.518834     iterations=     9 aa    -0.262147        0.890297        -2.51871    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2579.506301     iterations=    13 aa     0.350259        0.830125         1.33380    
guidesymopt> BEST orientation guidesym value     -2672.831120     for aa      2.427903146       -0.6658656768       -0.9354723037     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -395.1710560     RMS=    0.5895706398E-02
guidesymcheck> mean and sd:         0.0898271313        0.2991567231 atoms      3.0000     sigma from the mean for op        2 above threshold=       6
      47        1.0522467820        1.0522467820       -7.3367654575
      56        1.0523872984        1.0523872984       -7.3372077168
      39        1.1072494335        1.1072494335       -6.1692825438
      26        1.1308558644        1.1308558644       -6.2779930527
      54        1.1325390416        1.1325390416       -7.0534373574
      10        1.1466208858        1.1466208858       -6.2758398536
guidesymcheck> suggest replacing atom       10 with missing image for atom       47
guidesymcheck> suggest replacing atom       54 with missing image for atom       56
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        333 E=     -393.3729806993 steps=   80 RMS= 0.79162E-02                               t=        8.4
guidesymcheck> suggest replacing atom       47 with missing image for atom       10
guidesymcheck> suggest replacing atom       56 with missing image for atom       54
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        334 E=     -396.2384695272 steps=   71 RMS= 0.56044E-02                               t=        8.4
guidesymcheck> mean and sd:         0.0619464399        0.2509921051 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      39        1.0705799806        2.1778294141       -6.3900636683
       1        1.0725879981        1.0743894088       -7.0562788734
      10        1.1642443384        2.3108652241       -6.3901207380
      26        1.1661980723        2.2970539367       -6.3355539759
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
guidesymcheck> suggest replacing atom       10 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        335 E=     -395.6985021677 steps=   90 RMS= 0.67484E-02                               t=        8.4
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
guidesymcheck> suggest replacing atom        1 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        336 E=     -393.3189625676 steps=   60 RMS= 0.73238E-02                               t=        8.4
guidesymcheck> mean and sd:         0.0596688784        0.2412229688 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      47        1.0511675418        2.1061177568       -6.3179049376
      11        1.0571845729        1.0630039952       -7.1578575241
      56        1.0854261463        2.1399855321       -6.2663935828
      39        1.1090150151        3.2868444292       -6.3260187655
guidesymcheck> suggest replacing atom       39 with missing image for atom       47
guidesymcheck> suggest replacing atom       56 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        337 E=     -395.1396687009 steps=   73 RMS= 0.66885E-02                               t=        8.4
guidesymcheck> suggest replacing atom       47 with missing image for atom       39
guidesymcheck> suggest replacing atom       11 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        338 E=     -393.4042434570 steps=  113 RMS= 0.46668E-02                               t=        8.5
guidesymcheck> mean and sd:         0.0895796030        0.2981960030 atoms      3.0000     sigma from the mean for op        5 above threshold=       6
      10        1.0823857855        3.3954230970       -6.3156845692
      47        1.0849232812        3.1910410380       -6.3694579570
      56        1.0920984623        3.2320839944       -6.3290050288
      26        1.0941379743        3.3938953440       -6.2652233097
      22        1.0986238023        1.1055251478       -7.1149792408
      39        1.1511653814        4.4380098107       -6.3213410837
guidesymcheck> suggest replacing atom       39 with missing image for atom       10
guidesymcheck> suggest replacing atom       22 with missing image for atom       47
guidesymcheck> suggest replacing atom       26 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        339 E=     -392.4206636448 steps=   76 RMS= 0.71708E-02                               t=        8.5
guidesymcheck> suggest replacing atom       10 with missing image for atom       39
guidesymcheck> suggest replacing atom       47 with missing image for atom       22
guidesymcheck> suggest replacing atom       56 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        340 E=     -392.5238769030 steps=  119 RMS= 0.63955E-02                               t=        8.5
guidesymcheck> new minimum improves the energy from     -395.1710560     to     -396.2384695    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        341 E=    -392.843833577038     steps=  173 RMS= 0.69231E-02 Markov E=    -396.238469527179     t=        8.5
guidesymopt> initial guidesym value for identity orientation=    -2566.207810    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2665.483225    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2584.976158     iterations=     9 aa     -2.17323       -0.193300         1.48682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2584.976158     iterations=     8 aa     -1.30588         1.34062        0.355850    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2570.058315     iterations=    10 aa     0.648056        0.983134         1.62358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2573.880255     iterations=    21 aa    -0.971641        -2.21554       -0.537074    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2573.310682     iterations=    12 aa     -2.47152       -0.428465       -0.563855    
guidesymopt> BEST orientation guidesym value     -2665.483225     for aa     -2.229390390         1.972959414         1.313536668     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -392.8438336     RMS=    0.6923052341E-02
guidesymcheck> mean and sd:         0.0613716534        0.2429133509 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      72        1.0110008720        1.0110008720       -5.9190841878
      39        1.0282394465        1.0282394465       -6.1200465349
      10        1.0488605665        1.0488605665       -7.2707732074
      52        1.2357700929        1.2357700929       -7.3213473565
guidesymcheck> suggest replacing atom       52 with missing image for atom       72
guidesymcheck> suggest replacing atom       10 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        342 E=     -388.7841733859 steps=   80 RMS= 0.73794E-02                               t=        8.5
guidesymcheck> suggest replacing atom       72 with missing image for atom       52
guidesymcheck> suggest replacing atom       39 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        343 E=     -394.5356030096 steps=   79 RMS= 0.46727E-02                               t=        8.6
guidesymcheck> mean and sd:         0.1042134081        0.2950048378 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      63        1.0538564668        1.0555776167       -5.9420074920
      47        1.1506692532        1.1540777203       -6.1240858790
       7        1.1518258500        1.1595555637       -7.4050897101
guidesymcheck> suggest replacing atom        7 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        344 E=     -389.7692807170 steps=   79 RMS= 0.77045E-02                               t=        8.6
guidesymcheck> suggest replacing atom       63 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        345 E=     -394.5912553391 steps=   71 RMS= 0.62385E-02                               t=        8.6
guidesymcheck> mean and sd:         0.1023030867        0.2881304587 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      63        0.9739576185        2.0295352352       -7.5781658599
      72        0.9968656699        2.9445175128       -5.9417951977
      47        1.0304040169        2.1844817373       -5.3653145674
      39        1.0322776318        3.0123267523       -6.1240583686
      70        1.0835415076        1.0996891480       -8.2533421034
guidesymcheck> suggest replacing atom       70 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       72
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        346 E=     -388.0094841881 steps=   75 RMS= 0.79588E-02                               t=        8.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       70
guidesymcheck> suggest replacing atom       72 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        347 E=     -395.1260420916 steps=   67 RMS= 0.64280E-02                               t=        8.6
guidesymcheck> mean and sd:         0.0593324051        0.2335116860 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      26        1.0146520434        2.9092244768       -6.4031915990
      63        1.0310737711        3.0606090063       -8.5448685037
      47        1.0364990893        3.2209808266       -6.4026826906
      16        1.0887024499        1.1040976033       -8.5203427485
guidesymcheck> suggest replacing atom       16 with missing image for atom       26
guidesymcheck> suggest replacing atom       47 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        348 E=     -388.1647609520 steps=   77 RMS= 0.62643E-02                               t=        8.6
guidesymcheck> suggest replacing atom       26 with missing image for atom       16
guidesymcheck> suggest replacing atom       63 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        349 E=     -393.4097956650 steps=  106 RMS= 0.65825E-02                               t=        8.6
guidesymcheck> new minimum improves the energy from     -392.8438336     to     -395.1260421    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        350 E=    -394.298272295957     steps=  155 RMS= 0.68093E-02 Markov E=    -395.126042091589     t=        8.6
guidesymopt> initial guidesym value for identity orientation=    -2566.832952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2679.826999    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2569.822056     iterations=    11 aa     -1.51622        -2.12970       -0.107851    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2570.688743     iterations=     8 aa      2.55597        -1.13905         1.03109    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2574.171100     iterations=    18 aa     -1.24284        0.234589       -0.934450    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2571.764332     iterations=    13 aa      1.80845       -0.402332         1.41160    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2571.492919     iterations=    15 aa     0.325500        0.500495        -1.07985    
guidesymopt> BEST orientation guidesym value     -2679.826999     for aa      2.307744188        0.4662352128       -0.5365901666     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -394.2982723     RMS=    0.6809261852E-02
guidesymcheck> mean and sd:         0.0460373983        0.2153554186 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      10        1.0355809225        1.0355809225       -6.3531190288
      26        1.0409275957        1.0409275957       -6.4065793318
      39        1.2169038421        1.2169038421       -4.4354477534
guidesymcheck> suggest replacing atom       39 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        351 E=     -395.0726895611 steps=   75 RMS= 0.49953E-02                               t=        8.7
guidesymcheck> suggest replacing atom       10 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        352 E=     -392.5290287471 steps=   91 RMS= 0.59633E-02                               t=        8.7
guidesymcheck> mean and sd:         0.0721465960        0.2515406207 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      72        0.9367516507        0.9424226319       -6.3661375299
      47        0.9524923635        0.9577109749       -6.4082553545
      26        0.9662955670        2.0072231627       -5.3641722602
      10        0.9803066180        2.0158875405       -4.5389784144
      39        1.2057230516        2.4226268938       -4.5340942830
guidesymcheck> suggest replacing atom       39 with missing image for atom       72
guidesymcheck> suggest replacing atom       10 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        353 E=     -395.0769580582 steps=   71 RMS= 0.61976E-02                               t=        8.7
guidesymcheck> suggest replacing atom       72 with missing image for atom       39
guidesymcheck> suggest replacing atom       47 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        354 E=     -392.3778757536 steps=  100 RMS= 0.75501E-02                               t=        8.7
guidesymcheck> mean and sd:         0.0731130425        0.2545677333 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      10        0.9693780480        2.9852655885       -6.3603339696
      47        0.9863529802        1.9440639551       -5.3119222078
      26        0.9870262207        2.9942493834       -6.3605351610
      72        1.0001923323        1.9426149642       -4.4342560306
      39        1.1711031593        3.5937300531       -4.4339271515
guidesymcheck> suggest replacing atom       39 with missing image for atom       10
guidesymcheck> suggest replacing atom       72 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        355 E=     -393.9943956085 steps=   70 RMS= 0.78715E-02                               t=        8.7
guidesymcheck> suggest replacing atom       10 with missing image for atom       39
guidesymcheck> suggest replacing atom       47 with missing image for atom       72
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        356 E=     -391.2886263988 steps=   98 RMS= 0.71655E-02                               t=        8.7
guidesymcheck> mean and sd:         0.0449717491        0.2098395420 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      72        1.0226833755        2.9652983397       -5.3139109947
      47        1.0323754058        2.9764393609       -5.3105167486
      39        1.1584298836        4.7521599367       -4.4322283848
guidesymcheck> suggest replacing atom       39 with missing image for atom       72
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        357 E=     -395.0726824652 steps=   67 RMS= 0.57772E-02                               t=        8.7
guidesymcheck> suggest replacing atom       72 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        358 E=     -392.5258785370 steps=  101 RMS= 0.75716E-02                               t=        8.7
guidesymcheck> new minimum improves the energy from     -394.2982723     to     -395.0769581    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        359 E=    -394.255012422257     steps=  161 RMS= 0.65174E-02 Markov E=    -395.076958058199     t=        8.8
guidesymopt> initial guidesym value for identity orientation=    -2563.806482    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2680.856891    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2566.505890     iterations=     7 aa      1.10165        -2.65179        0.119542    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2570.788632     iterations=    12 aa      1.82367        -1.02581        0.516633    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2680.856891     iterations=    10 aa    -0.954342        0.541677        -2.29857    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2565.275735     iterations=    17 aa     0.315754        -1.61646        0.617118    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2570.027668     iterations=    11 aa    -0.950948       -0.877388         1.44840    
guidesymopt> BEST orientation guidesym value     -2680.856891     for aa      2.406024740        0.2519483166E-01   -0.7146510009     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -394.2550124     RMS=    0.6517418975E-02
guidesymcheck> mean and sd:         0.0746511593        0.2746455157 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
      10        1.0652414524        1.0652414524       -6.3535648159
      39        1.0688821180        1.0688821180       -6.3583694161
      47        1.1092470274        1.1092470274       -6.3561168224
      72        1.1124195888        1.1124195888       -6.3534812086
      26        1.1531974404        1.1531974404       -4.4413858210
guidesymcheck> suggest replacing atom       26 with missing image for atom       10
guidesymcheck> suggest replacing atom       72 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        360 E=     -395.0711784285 steps=   68 RMS= 0.72795E-02                               t=        8.8
guidesymcheck> suggest replacing atom       10 with missing image for atom       26
guidesymcheck> suggest replacing atom       39 with missing image for atom       72
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        361 E=     -392.5248294149 steps=  100 RMS= 0.63604E-02                               t=        8.8
guidesymcheck> mean and sd:         0.0442086952        0.2083839800 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        1.0226948416        2.0915769596       -5.3640990224
      10        1.0230875715        2.0883290239       -4.5341725017
      26        1.1447420849        2.2979395253       -4.5367927010
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        362 E=     -395.0232740532 steps=   67 RMS= 0.57306E-02                               t=        8.8
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        363 E=     -392.3750944027 steps=   84 RMS= 0.56392E-02                               t=        8.8
guidesymcheck> mean and sd:         0.0442773224        0.2086530942 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      47        1.0286760877        2.1399478454       -6.3605646932
      72        1.0295952610        2.1440092373       -6.3578355501
      26        1.1374001941        3.4353397194       -4.4332250657
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        364 E=     -395.0232786942 steps=   72 RMS= 0.59294E-02                               t=        8.8
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        365 E=     -392.3790116146 steps=   80 RMS= 0.79585E-02                               t=        8.8
guidesymcheck> mean and sd:         0.0744958732        0.2740568252 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      47        1.0668657392        3.2068135846       -4.4349032779
      72        1.0723536295        3.2163628668       -5.3125623504
      39        1.0990148471        3.1925861941       -6.3624175563
      10        1.1041056083        3.1944593624       -6.3570847374
      26        1.1550013490        4.5903410684       -4.4357712311
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
guidesymcheck> suggest replacing atom       10 with missing image for atom       72
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        366 E=     -395.0712065237 steps=   85 RMS= 0.61779E-02                               t=        8.8
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
guidesymcheck> suggest replacing atom       72 with missing image for atom       10
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        367 E=     -392.5354142017 steps=   79 RMS= 0.76714E-02                               t=        8.8
guidesymcheck> new minimum improves the energy from     -394.2550124     to     -395.0711784    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        368 E=    -392.173237449784     steps=  230 RMS= 0.62127E-02 Markov E=    -395.071178428542     t=        8.9
guidesymopt> initial guidesym value for identity orientation=    -2577.161259    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2692.174482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2583.654878     iterations=    11 aa     -1.71306        -1.12685        -1.70486    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2587.953952     iterations=     9 aa     -1.52284        0.730481       -0.911183    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2584.892206     iterations=    23 aa    -0.376283       -0.796613E-01     1.22477    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2583.445027     iterations=     9 aa      2.27775       -0.413158        0.365081    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2587.709044     iterations=     8 aa      1.49303        0.536903         2.11772    
guidesymopt> BEST orientation guidesym value     -2692.174482     for aa      2.431367095       -0.5869812799       -0.9293201893     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -395.0711784     RMS=    0.6212736989E-02
guidesymcheck> mean and sd:         0.0448627362        0.2123132178 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      26        1.0465200108        1.0465200108       -6.3482276986
      72        1.0604880659        1.0604880659       -6.3993581263
      47        1.1452553258        1.1452553258       -5.2965296940
guidesymcheck> suggest replacing atom       47 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        369 E=     -395.0726355745 steps=   68 RMS= 0.71517E-02                               t=        8.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        370 E=     -394.0401829134 steps=   73 RMS= 0.64527E-02                               t=        8.9
guidesymcheck> mean and sd:         0.0433648837        0.1975296650 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      39        0.9863985772        0.9899940434       -6.4008568090
      10        0.9961917129        0.9998179606       -6.3999283732
      72        1.0493195931        2.1098076590       -5.3476468045
guidesymcheck> suggest replacing atom       72 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        371 E=     -393.9755156559 steps=   66 RMS= 0.60056E-02                               t=        8.9
guidesymcheck> suggest replacing atom       39 with missing image for atom       72
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        372 E=     -395.0731076782 steps=   68 RMS= 0.79817E-02                               t=        8.9
guidesymcheck> mean and sd:         0.0432501432        0.1969306657 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      26        0.9873560646        2.0401800409       -6.3513776852
      72        1.0010845831        3.1108922421       -6.3953329238
      39        1.0348636962        2.0248577396       -6.3470877459
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        373 E=     -393.9944186081 steps=   69 RMS= 0.73769E-02                               t=        8.9
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        374 E=     -395.0731729896 steps=   69 RMS= 0.49243E-02                               t=        8.9
guidesymcheck> mean and sd:         0.0441464729        0.2086478716 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      39        1.0503895573        3.0752472969       -6.3513745765
      10        1.0609727890        2.0632152929       -6.3959419294
      47        1.0871813057        2.2411651403       -6.3478504080
guidesymcheck> suggest replacing atom       47 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        375 E=     -395.0726876067 steps=   69 RMS= 0.41415E-02                               t=        9.0
guidesymcheck> suggest replacing atom       39 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        376 E=     -393.9883880389 steps=   73 RMS= 0.62233E-02                               t=        9.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        377 E=    -393.237105182068     steps=  173 RMS= 0.64392E-02 Markov E=    -395.071178428542     t=        9.0
guidesymopt> initial guidesym value for identity orientation=    -2561.176877    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2685.551776    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2685.551776     iterations=    22 aa    -0.916911       -0.322268E-01    -1.29645    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2577.255327     iterations=     9 aa     -1.02516         2.03353       -0.853827    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2573.193172     iterations=    13 aa    -0.298901        0.122486       -0.134106    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2591.728907     iterations=    14 aa      1.75451        -1.33648        -1.25617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2573.124906     iterations=    10 aa      1.13693       -0.702831        0.678817    
guidesymopt> BEST orientation guidesym value     -2685.551776     for aa    -0.9169106648       -0.3222680879E-01    -1.296449990     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -393.2371052     RMS=    0.6439248066E-02
guidesymcheck> mean and sd:         0.0594081593        0.2453910626 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      10        1.0188407385        1.0188407385       -5.3245530571
      34        1.0822567214        1.0822567214       -6.3761542052
      63        1.1140011281        1.1140011281       -5.2581467240
      56        1.1534598036        1.1534598036       -7.0243855057
guidesymcheck> suggest replacing atom       56 with missing image for atom       10
guidesymcheck> suggest replacing atom       63 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        378 E=     -392.4693758822 steps=   87 RMS= 0.51948E-02                               t=        9.0
guidesymcheck> suggest replacing atom       10 with missing image for atom       56
guidesymcheck> suggest replacing atom       34 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        379 E=     -395.1940929256 steps=   76 RMS= 0.76171E-02                               t=        9.0
guidesymcheck> mean and sd:         0.0574679958        0.2306653862 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      10        0.9770568077        1.9958975462       -7.1305367739
      34        1.0129596764        2.0952163978       -6.3887810326
      26        1.0252667144        1.0303979065       -5.3312042815
      22        1.0979802833        1.0988738715       -7.0578284603
guidesymcheck> suggest replacing atom       22 with missing image for atom       10
guidesymcheck> suggest replacing atom       26 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        380 E=     -390.5291617832 steps=  101 RMS= 0.56328E-02                               t=        9.0
guidesymcheck> suggest replacing atom       10 with missing image for atom       22
guidesymcheck> suggest replacing atom       34 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        381 E=     -394.0058478906 steps=  120 RMS= 0.74561E-02                               t=        9.1
guidesymcheck> mean and sd:         0.0579182672        0.2324833483 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      63        0.9770568077        2.0970154364       -5.2847464630
      26        1.0452127807        2.0756106872       -5.2792676719
      11        1.0558943713        1.0589362523       -7.1179794474
      39        1.0688698772        1.0741067863       -5.2844430298
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
guidesymcheck> suggest replacing atom       11 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        382 E=     -393.3190244984 steps=   71 RMS= 0.61655E-02                               t=        9.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
guidesymcheck> suggest replacing atom       26 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        383 E=     -394.0058713824 steps=  124 RMS= 0.61507E-02                               t=        9.1
guidesymcheck> mean and sd:         0.0583439568        0.2406795540 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      63        1.0453743934        3.1423898299       -5.2799122731
      34        1.0662304666        3.1674043651       -5.2845670677
      46        1.0869069004        1.0911578064       -7.1238692411
      39        1.0902314448        2.1643382311       -5.2802604313
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
guidesymcheck> suggest replacing atom       46 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        384 E=     -391.3100432266 steps=   73 RMS= 0.67452E-02                               t=        9.1
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
guidesymcheck> suggest replacing atom       34 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        385 E=     -394.0058830716 steps=   77 RMS= 0.56951E-02                               t=        9.1
guidesymcheck> new minimum improves the energy from     -393.2371052     to     -395.1940929    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        386 E=    -387.255676940197     steps=  225 RMS= 0.76724E-02 Markov E=    -395.194092925613     t=        9.1
guidesymopt> initial guidesym value for identity orientation=    -2569.160190    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2683.526740    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2577.699549     iterations=    13 aa    -0.412803        0.537761         2.24418    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2580.945576     iterations=     7 aa    -0.325198E-01    -1.75930        0.710300    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2590.640497     iterations=    10 aa     0.798153        -1.36841         1.89797    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2584.658195     iterations=     9 aa      1.81128        -2.71400       -0.630446    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2577.699549     iterations=    10 aa     -1.14791        -2.33557        0.322313E-01
guidesymopt> BEST orientation guidesym value     -2683.526740     for aa     0.3213299017       -0.9837808987         2.054204381     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -395.1940929     RMS=    0.7672429384E-02
guidesymcheck> mean and sd:         0.0335323105        0.1585730165 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      26        0.9767085307        0.9767085307       -5.3312042815
      34        1.0060813338        1.0060813338       -6.3887810326
guidesymcheck> suggest replacing atom       34 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        387 E=     -394.0058516765 steps=  116 RMS= 0.70543E-02                               t=        9.2
guidesymcheck> suggest replacing atom       26 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        388 E=     -395.1395678641 steps=   81 RMS= 0.65894E-02                               t=        9.2
guidesymcheck> mean and sd:         0.0664890052        0.2026143444 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      39        0.8516593208        0.8619577281       -6.3791331281
      63        0.8584046196        0.8733376234       -5.3295586069
      34        0.8883235899        1.8944049237       -6.3474519792
      26        1.0647681937        2.0414767244       -5.2764282930
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
guidesymcheck> suggest replacing atom       34 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        389 E=     -394.0715387588 steps=   83 RMS= 0.56407E-02                               t=        9.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
guidesymcheck> suggest replacing atom       63 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        390 E=     -394.0714662068 steps=   76 RMS= 0.76810E-02                               t=        9.2
guidesymcheck> mean and sd:         0.0662796010        0.2008441165 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      63        0.8663360013        1.7396736247       -5.3157966489
      26        0.9118243930        2.9533011173       -5.3158208120
      39        0.9224662033        1.7844239314       -5.3221067243
      34        0.9468238106        2.8412287343       -5.3229341785
guidesymcheck> suggest replacing atom       34 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        391 E=     -395.0804928445 steps=   76 RMS= 0.73859E-02                               t=        9.2
guidesymcheck> suggest replacing atom       63 with missing image for atom       34
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        392 E=     -396.1927679823 steps=   64 RMS= 0.79845E-02                               t=        9.2
guidesymcheck> mean and sd:         0.0337696527        0.1600613040 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      39        0.9707787561        2.7552026875       -6.3386627872
      63        1.0298117752        2.7694853999       -6.3397019927
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        393 E=     -395.1395726082 steps=   76 RMS= 0.65336E-02                               t=        9.2
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        394 E=     -394.0058177086 steps=  119 RMS= 0.76250E-02                               t=        9.2
guidesymcheck> new minimum improves the energy from     -395.1940929     to     -396.1927680    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        395 E=    -387.850952188777     steps=  183 RMS= 0.78585E-02 Markov E=    -396.192767982278     t=        9.3
guidesymopt> initial guidesym value for identity orientation=    -2571.926272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2694.316939    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2574.362977     iterations=    10 aa    -0.432939         1.50317        -1.23571    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2694.316939     iterations=    14 aa      1.36411        -2.82356        -1.33662    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2583.413195     iterations=    14 aa     -2.27465        -1.38087       -0.409195    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2571.454329     iterations=     9 aa     -1.22493        0.796036       -0.835969    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2694.316939     iterations=    11 aa     0.270809       -0.980980         1.97013    
guidesymopt> BEST orientation guidesym value     -2694.316939     for aa      2.459569797       -0.5136446592       -0.9441096978     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -396.1927680     RMS=    0.7858469692E-02
guidesymcheck> mean and sd:         0.0590522582        0.2449002392 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      26        1.0759099101        1.0759099101       -6.3368540841
      63        1.0851843300        1.0851843300       -6.3397019927
      39        1.0990119375        1.0990119375       -6.3386627872
      34        1.1029828247        1.1029828247       -6.3378091788
guidesymcheck> suggest replacing atom       34 with missing image for atom       26
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        396 E=     -396.2384468033 steps=   66 RMS= 0.61352E-02                               t=        9.3
guidesymcheck> suggest replacing atom       26 with missing image for atom       34
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        397 E=     -396.2384469223 steps=   69 RMS= 0.49986E-02                               t=        9.3
guidesymcheck> mean and sd:         0.0287780423        0.1694826626 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      63        1.0520802770        2.1372646070       -6.3355929302
      26        1.0533083741        2.1292182843       -6.3904202427
guidesymcheck> suggest replacing atom       26 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        398 E=     -395.0883540222 steps=   79 RMS= 0.70029E-02                               t=        9.3
guidesymcheck> suggest replacing atom       63 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        399 E=     -395.1396520832 steps=   71 RMS= 0.59724E-02                               t=        9.3
guidesymcheck> mean and sd:         0.0288505853        0.1699209399 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      39        1.0546651106        2.1543578461       -6.3407183655
      34        1.0561642640        2.1598174945       -6.3837386449
guidesymcheck> suggest replacing atom       34 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        400 E=     -395.0883139558 steps=   73 RMS= 0.65464E-02                               t=        9.3
guidesymcheck> suggest replacing atom       39 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        401 E=     -395.1396797346 steps=   70 RMS= 0.64039E-02                               t=        9.3
guidesymcheck> mean and sd:         0.0589681560        0.2445403890 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      34        1.0783612599        3.2381787544       -5.2740154316
      39        1.0845404873        3.2388983334       -5.3279950379
      63        1.0950983734        3.2330333863       -6.3407819581
      26        1.0987812167        3.2286802990       -6.3841835300
guidesymcheck> suggest replacing atom       26 with missing image for atom       34
guidesymcheck> suggest replacing atom       63 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        402 E=     -396.2384185118 steps=   66 RMS= 0.70978E-02                               t=        9.3
guidesymcheck> suggest replacing atom       34 with missing image for atom       26
guidesymcheck> suggest replacing atom       39 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        403 E=     -396.2384733812 steps=   69 RMS= 0.54676E-02                               t=        9.3
guidesymcheck> new minimum improves the energy from     -396.1927680     to     -396.2384468    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        404 E=    -394.036936838712     steps=  242 RMS= 0.75845E-02 Markov E=    -396.238446803273     t=        9.4
guidesymopt> initial guidesym value for identity orientation=    -2570.069834    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2693.332483    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2577.706519     iterations=     9 aa      1.43019        -1.49017        -2.09981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2580.332628     iterations=     7 aa     -1.53543        0.472436         1.77934    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2693.332483     iterations=    16 aa     0.256324       -0.981980         1.94525    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2693.332483     iterations=    15 aa     0.402204         2.34395        0.625164    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2693.332483     iterations=    12 aa      2.42454        0.231765E-01   -0.762379    
guidesymopt> BEST orientation guidesym value     -2693.332483     for aa      2.424536904        0.2317648798E-01   -0.7623787624     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -396.2384468     RMS=    0.7584488699E-02
guidesymcheck> mean and sd:         0.0296366281        0.1633637933 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      34        1.0103244753        1.0103244753       -6.3353474670
      39        1.0227497546        1.0227497546       -6.3904651687
guidesymcheck> suggest replacing atom       39 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        405 E=     -395.0930212268 steps=   75 RMS= 0.39989E-02                               t=        9.4
guidesymcheck> suggest replacing atom       34 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        406 E=     -395.1498895284 steps=   72 RMS= 0.71670E-02                               t=        9.4
guidesymcheck> mean and sd:         0.0564723668        0.2115894635 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      63        0.9294628169        0.9359254415       -6.3408619079
      26        0.9459615314        0.9524354273       -6.3876875934
      39        0.9501779853        1.9729277399       -5.3345113693
      34        0.9652317779        1.9755562532       -5.2820447215
guidesymcheck> suggest replacing atom       34 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        407 E=     -396.1929447791 steps=   64 RMS= 0.53302E-02                               t=        9.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       34
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        408 E=     -396.1929500427 steps=   68 RMS= 0.74106E-02                               t=        9.4
guidesymcheck> mean and sd:         0.0564009280        0.2112905762 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      34        0.9273595157        2.9029157689       -6.3396573670
      39        0.9439267222        2.9168544621       -6.3372212848
      26        0.9494879941        1.9019234214       -6.3398001059
      63        0.9647019649        1.9006274064       -6.3374798370
guidesymcheck> suggest replacing atom       63 with missing image for atom       34
guidesymcheck> suggest replacing atom       26 with missing image for atom       39
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        409 E=     -396.1929490099 steps=   66 RMS= 0.53159E-02                               t=        9.4
guidesymcheck> suggest replacing atom       34 with missing image for atom       63
guidesymcheck> suggest replacing atom       39 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        410 E=     -396.1929437682 steps=   67 RMS= 0.48385E-02                               t=        9.4
guidesymcheck> mean and sd:         0.0296479002        0.1634317675 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      63        1.0108688214        2.9114962278       -6.3393831684
      26        1.0230508172        2.9249742386       -6.3374389297
guidesymcheck> suggest replacing atom       26 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        411 E=     -395.0929380880 steps=   72 RMS= 0.65882E-02                               t=        9.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        412 E=     -395.1499349861 steps=   76 RMS= 0.53846E-02                               t=        9.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        413 E=    -390.992808120980     steps=  294 RMS= 0.70749E-02 Markov E=    -396.238446803273     t=        9.5
guidesymopt> initial guidesym value for identity orientation=    -2552.674694    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2670.876551    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2558.188882     iterations=     8 aa      1.90922        0.705593E-01     1.65505    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2554.425520     iterations=     7 aa     -1.52024         1.71532         2.30724    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2561.298853     iterations=    12 aa     -1.03447         1.01964        0.183391    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2562.335527     iterations=    13 aa     -1.10745         1.76396        0.293698    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2576.968445     iterations=    13 aa      2.16913         1.70461       -0.200984    
guidesymopt> BEST orientation guidesym value     -2670.876551     for aa      2.419535029       -0.9024246052        -1.061705630     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -390.9928081     RMS=    0.7074917832E-02
guidesymcheck> mean and sd:         0.0601882628        0.2473402157 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      34        1.0694589975        1.0694589975       -5.3185901684
      63        1.0879408496        1.0879408496       -5.3266761272
      48        1.0966831520        1.0966831520       -5.1353641912
      24        1.1530308740        1.1530308740       -9.1764269386
guidesymcheck> suggest replacing atom       24 with missing image for atom       34
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        414 E=     -394.0058148863 steps=   91 RMS= 0.79665E-02                               t=        9.5
guidesymcheck> suggest replacing atom       34 with missing image for atom       24
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        415 E=     -393.7086568446 steps=   74 RMS= 0.76872E-02                               t=        9.5
guidesymcheck> mean and sd:         0.0742752729        0.2677804737 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      63        1.0286620730        2.1166029226       -5.1252844265
      48        1.0356775543        2.1323607064       -5.1383264461
      36        1.0622473207        1.0772069918       -6.1937366885
      34        1.0837381463        2.1531971438       -8.3563771557
      27        1.1650615731        1.1674934477       -7.3952015516
guidesymcheck> suggest replacing atom       27 with missing image for atom       63
guidesymcheck> suggest replacing atom       34 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        416 E=     -387.9343361252 steps=   84 RMS= 0.70309E-02                               t=        9.6
guidesymcheck> suggest replacing atom       63 with missing image for atom       27
guidesymcheck> suggest replacing atom       48 with missing image for atom       34
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        417 E=     -394.0058746978 steps=   76 RMS= 0.56660E-02                               t=        9.6
guidesymcheck> mean and sd:         0.0758728186        0.2737449630 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      31        1.0505646026        1.0603406968       -5.2852127502
      48        1.0612602469        3.1936209533       -5.2798154555
      63        1.0822820321        3.1988849547       -8.3357928839
      36        1.1157645025        2.1929714944       -5.2853632761
       7        1.1853312132        1.1895752413       -7.4075094042
guidesymcheck> suggest replacing atom        7 with missing image for atom       31
guidesymcheck> suggest replacing atom       36 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        418 E=     -388.6303771207 steps=   84 RMS= 0.60956E-02                               t=        9.6
guidesymcheck> suggest replacing atom       31 with missing image for atom        7
guidesymcheck> suggest replacing atom       48 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        419 E=     -394.1651909465 steps=   76 RMS= 0.45555E-02                               t=        9.6
guidesymcheck> mean and sd:         0.0609240223        0.2504952971 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      31        1.0562319743        2.1165726711       -8.4398620247
      63        1.1175984306        4.3164833853       -5.3737729862
      48        1.1236256505        4.3172466037       -5.2825852934
      70        1.1648397805        1.1796439994       -8.3539595898
guidesymcheck> suggest replacing atom       70 with missing image for atom       31
guidesymcheck> suggest replacing atom       48 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        420 E=     -391.2417068691 steps=  103 RMS= 0.71504E-02                               t=        9.6
guidesymcheck> suggest replacing atom       31 with missing image for atom       70
guidesymcheck> suggest replacing atom       63 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        421 E=     -392.5744316696 steps=   94 RMS= 0.76843E-02                               t=        9.6
guidesymcheck> new minimum improves the energy from     -390.9928081     to     -394.1651909    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        422 E=    -392.596008342224     steps=  382 RMS= 0.79742E-02 Markov E=    -394.165190946531     t=        9.7
newres> Moving current best minimum to position     16 in the AVOID list E=    -396.2384468    
newres> Energy has not improved since step       69 - reseeding
newres> Parallel run      1 has the highest energy      -396.2384468033
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2512.212004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2575.507272    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2575.507272     iterations=    18 aa    -0.215991         2.47117        0.856063    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2575.507272     iterations=    21 aa     -2.48644         1.72304         1.31855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2569.415943     iterations=    11 aa    -0.669782       -0.940159       -0.370598E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2501.665365     iterations=    11 aa     -1.34529        -1.89438       -0.691998    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2569.415943     iterations=    18 aa     0.384470        -1.24860         1.56784    
guidesymopt> BEST orientation guidesym value     -2575.507272     for aa     -2.486442025         1.723035962         1.318554250     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -382.1657045     RMS=    0.6987772215E-02
guidesymcheck> mean and sd:         0.2085812356        0.1379875340 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       6        0.7582983877        0.7582983877       -6.5043201931
guidesymcheck> mean and sd:         0.2132931000        0.1453092828 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        0.7068639177        1.1987224860       -7.0225026593
guidesymcheck> mean and sd:         0.2159926236        0.1546758155 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      41        0.8310991551        1.3647366838       -6.3757681884
guidesymcheck> mean and sd:         0.2069441558        0.1285475188 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        423 E=    -382.098584950819     steps=  356 RMS= 0.77281E-02 Markov E=    -382.165704545935     t=        9.8
guidesymopt> initial guidesym value for identity orientation=    -2499.310264    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2574.279245    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2465.226313     iterations=     9 aa     0.293360        -1.00170        -2.13711    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2574.279245     iterations=    20 aa      2.49706       -0.125795       -0.808427    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2544.636930     iterations=    18 aa     -1.49589        0.698536        -1.97395    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2574.279245     iterations=    19 aa    -0.387509       -0.714547        0.491938    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2574.279245     iterations=    22 aa     -1.57550         2.25812         1.14644    
guidesymopt> BEST orientation guidesym value     -2574.279245     for aa      2.497062234       -0.1257945166       -0.8084272422     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -382.0985850     RMS=    0.7728074797E-02
guidesymcheck> mean and sd:         0.2161802520        0.1292153097 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.1854016956        0.1333789660 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        0.7859007194        0.9336193902       -6.6745771856
guidesymcheck> mean and sd:         0.1885632911        0.1348321576 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
       2        0.6393827676        0.9472238616       -6.6413939895
guidesymcheck> mean and sd:         0.2246435692        0.1479419822 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      23        0.7463161822        2.1575565986       -6.6745771856
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        424 E=    -382.393937749383     steps=  499 RMS= 0.66675E-02 Markov E=    -382.098584950819     t=        9.9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2475.204054    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2559.020409    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2559.020409     iterations=    32 aa     -3.38729        0.261747         1.14165    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2559.020409     iterations=    23 aa    -0.528557       -0.574789       -0.978645E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2559.020409     iterations=    12 aa    -0.943658        0.550041        -2.61947    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2559.020409     iterations=    19 aa     0.399355       -0.874365         2.10366    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2559.020409     iterations=    12 aa     0.407792       -0.873839         2.11864    
guidesymopt> BEST orientation guidesym value     -2559.020409     for aa      2.530899415       -0.2315831356E-01   -0.8077587838     acc/rej=     5     0
guidesymcheck> called for configuration with energy=    -382.3939377     RMS=    0.6667459932E-02
guidesymcheck> mean and sd:         0.2278475945        0.1326155955 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        0.6841690447        0.6841690447       -8.8947298020
guidesymcheck> mean and sd:         0.2129770869        0.1759350298 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       6        0.8317865261        1.0427701175       -6.9508065146
      21        0.9362170290        1.0941464135       -7.1014634229
guidesymcheck> suggest replacing atom       21 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        425 E=     -383.8836125153 steps=  326 RMS= 0.75540E-02                               t=        9.9
guidesymcheck> suggest replacing atom        6 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        426 E=     -382.4638670155 steps=  288 RMS= 0.74165E-02                               t=       10.0
guidesymcheck> mean and sd:         0.2074618351        0.1591887857 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      33        0.8002622293        1.5124967560       -6.1091721607
guidesymcheck> mean and sd:         0.2343698093        0.1468489716 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      21        0.8364970401        2.2868852636       -7.0424147907
guidesymcheck> new minimum improves the energy from     -382.3939377     to     -383.8836125    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        427 E=    -382.070300397195     steps=  458 RMS= 0.64383E-02 Markov E=    -383.883612515266     t=       10.0
guidesymopt> initial guidesym value for identity orientation=    -2491.079875    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2571.532261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2424.309086     iterations=    11 aa     0.874228        0.595343E-01    -1.81279    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2571.532261     iterations=    15 aa      2.16265        -1.97888        -1.19667    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2571.532261     iterations=    17 aa      2.46329        -1.21562        -1.08707    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2571.532261     iterations=    14 aa     -3.51105        -1.28940        0.746301    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2571.532261     iterations=    19 aa      1.20084         2.04643        0.171415    
guidesymopt> BEST orientation guidesym value     -2571.532261     for aa     0.2421732954         2.433101620        0.5715130119     acc/rej=     4     1
guidesymcheck> called for configuration with energy=    -383.8836125     RMS=    0.6438256302E-02
guidesymcheck> mean and sd:         0.2269188774        0.1262217300 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      47        0.6355641912        0.6355641912       -7.0901350468
guidesymcheck> mean and sd:         0.2174880113        0.1277025591 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> mean and sd:         0.2184887800        0.1282855521 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2290238777        0.1392006168 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      47        0.9184472989        2.0306830065       -7.0901350468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        428 E=    -390.374720365657     steps=  341 RMS= 0.79188E-02 Markov E=    -383.883612515266     t=       10.1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2465.308755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2659.111313    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2659.111313     iterations=    14 aa      2.24472        0.901967       -0.454319    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2659.111313     iterations=    22 aa    -0.664250       -0.414557       -0.578981    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2563.872924     iterations=    18 aa     -1.36966       -0.346135E-01    -1.21102    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2659.111313     iterations=    21 aa      2.36341        -1.54733        -1.13761    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2659.111313     iterations=    26 aa      2.49408        0.195510       -0.717764    
guidesymopt> BEST orientation guidesym value     -2659.111313     for aa      2.244724045        0.9019671358       -0.4543190176     acc/rej=     4     1
guidesymcheck> called for configuration with energy=    -390.3747204     RMS=    0.7918769493E-02
guidesymcheck> mean and sd:         0.0902919510        0.2980185271 atoms      3.0000     sigma from the mean for op        2 above threshold=       6
       7        1.0005839327        1.0005839327       -7.0934545988
      33        1.0362116210        1.0362116210       -6.0707838903
      56        1.0949798637        1.0949798637       -7.0291868279
      29        1.1448467615        1.1448467615       -6.3531536148
      47        1.1540071464        1.1540071464       -5.2132339278
      68        1.1643329625        1.1643329625       -8.1795144302
guidesymcheck> suggest replacing atom       68 with missing image for atom        7
guidesymcheck> suggest replacing atom       47 with missing image for atom       33
guidesymcheck> suggest replacing atom       29 with missing image for atom       56
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        429 E=     -390.7537673527 steps=   80 RMS= 0.73375E-02                               t=       10.1
guidesymcheck> suggest replacing atom        7 with missing image for atom       68
guidesymcheck> suggest replacing atom       33 with missing image for atom       47
guidesymcheck> suggest replacing atom       56 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        430 E=     -388.6024647827 steps=   73 RMS= 0.62933E-02                               t=       10.2
guidesymcheck> mean and sd:         0.0886372089        0.2803350231 atoms      3.0000     sigma from the mean for op        3 above threshold=       6
      33        0.9629462424        1.9991578634       -5.2761294367
       7        0.9995726758        2.0001566085       -8.0708098533
      19        1.0040094448        1.0044174166       -7.3642258600
      29        1.0443228328        2.1891695943       -6.1764224316
      31        1.0688786386        1.0710586995       -5.2109873822
      56        1.1457267114        2.2407065751       -5.1787328467
guidesymcheck> suggest replacing atom       56 with missing image for atom       33
guidesymcheck> suggest replacing atom       31 with missing image for atom        7
guidesymcheck> suggest replacing atom       29 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        431 E=     -388.1986500502 steps=   70 RMS= 0.56665E-02                               t=       10.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       56
guidesymcheck> suggest replacing atom        7 with missing image for atom       31
guidesymcheck> suggest replacing atom       19 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        432 E=     -388.3069567666 steps=   91 RMS= 0.63565E-02                               t=       10.2
guidesymcheck> mean and sd:         0.0859841140        0.2709200135 atoms      3.0000     sigma from the mean for op        4 above threshold=       6
      33        0.9673593911        2.9665172545       -7.0722194178
       7        0.9934623709        2.9936189793       -5.2952608247
      42        0.9982766445        1.0071706466       -5.2365385482
      19        1.0028727361        2.0072901527       -5.1631311765
      68        1.0252896451        2.1938772039       -8.0534185986
      29        1.0392136406        3.2283832350       -5.1767077406
guidesymcheck> suggest replacing atom       29 with missing image for atom       33
guidesymcheck> suggest replacing atom       68 with missing image for atom        7
guidesymcheck> suggest replacing atom       19 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        433 E=     -387.6056875088 steps=   69 RMS= 0.79156E-02                               t=       10.2
guidesymcheck> suggest replacing atom       33 with missing image for atom       29
guidesymcheck> suggest replacing atom        7 with missing image for atom       68
guidesymcheck> suggest replacing atom       42 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        434 E=     -392.6073525480 steps=   70 RMS= 0.51747E-02                               t=       10.2
guidesymcheck> mean and sd:         0.0876819599        0.2895748211 atoms      3.0000     sigma from the mean for op        5 above threshold=       6
      52        0.9914520071        1.0045927295       -7.3256596432
      19        0.9996425923        3.0069327450       -7.3251858015
      33        1.0326364982        3.9991537527       -6.1688080772
      29        1.0673337408        4.2957169758       -6.1463587128
      68        1.0721058629        3.2659830668       -8.0681699086
      56        1.2360422596        3.4810034310       -7.0761578394
guidesymcheck> suggest replacing atom       56 with missing image for atom       52
guidesymcheck> suggest replacing atom       68 with missing image for atom       19
guidesymcheck> suggest replacing atom       29 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        435 E=     -386.8557907968 steps=   70 RMS= 0.77534E-02                               t=       10.2
guidesymcheck> suggest replacing atom       52 with missing image for atom       56
guidesymcheck> suggest replacing atom       19 with missing image for atom       68
guidesymcheck> suggest replacing atom       33 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        436 E=     -391.4063932041 steps=   98 RMS= 0.73817E-02                               t=       10.2
guidesymcheck> new minimum improves the energy from     -390.3747204     to     -392.6073525    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        437 E=    -391.617258464756     steps=  183 RMS= 0.75844E-02 Markov E=    -392.607352548026     t=       10.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2484.243603    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2657.958829    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2657.958829     iterations=    23 aa     0.426585         2.38907        0.520263    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2657.958829     iterations=    20 aa     -3.28609        0.595979         1.17110    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2657.958829     iterations=    13 aa     0.702460         2.29667        0.410398    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2657.958829     iterations=    13 aa     0.151029       -0.875741         1.69164    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2657.958829     iterations=    12 aa     0.458466E-01   -0.858764         1.47259    
guidesymopt> BEST orientation guidesym value     -2657.958829     for aa      2.540046421       -0.6633195126       -0.9604621177     acc/rej=     5     0
guidesymcheck> called for configuration with energy=    -392.6073525     RMS=    0.7584394518E-02
guidesymcheck> mean and sd:         0.1185519992        0.3356804803 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      68        1.1334803934        1.1334803934       -8.0681699086
       7        1.1393557807        1.1393557807       -8.1212775298
guidesymcheck> suggest replacing atom        7 with missing image for atom       68
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        438 E=     -391.5821935612 steps=   78 RMS= 0.59623E-02                               t=       10.3
guidesymcheck> suggest replacing atom       68 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        439 E=     -391.6178538732 steps=   75 RMS= 0.42695E-02                               t=       10.3
guidesymcheck> mean and sd:         0.0628307506        0.2457144309 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      19        0.9949982313        2.0317645598       -7.2479565321
      31        1.0763032678        1.0827883074       -5.3427045907
      29        1.1195928136        2.2423066305       -5.1693460631
      56        1.1917859187        1.1939461193       -7.0791408146
guidesymcheck> suggest replacing atom       56 with missing image for atom       19
guidesymcheck> suggest replacing atom       29 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        440 E=     -390.7682052459 steps=   69 RMS= 0.52398E-02                               t=       10.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       56
guidesymcheck> suggest replacing atom       31 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        441 E=     -392.0125296417 steps=  100 RMS= 0.73967E-02                               t=       10.3
guidesymcheck> mean and sd:         0.0585602083        0.2273298063 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      47        0.9751717228        2.0279312236       -7.3435178544
      42        0.9829052893        2.0427623415       -7.3654649923
       7        1.0484381373        2.1907056158       -8.1542412427
      33        1.0558744148        2.1766831113       -6.1700335506
guidesymcheck> suggest replacing atom       33 with missing image for atom       47
guidesymcheck> suggest replacing atom        7 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        442 E=     -390.7148799238 steps=   70 RMS= 0.46035E-02                               t=       10.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       33
guidesymcheck> suggest replacing atom       42 with missing image for atom        7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        443 E=     -392.3696097317 steps=  113 RMS= 0.75804E-02                               t=       10.3
guidesymcheck> mean and sd:         0.1228814750        0.3489157901 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      19        1.1715325804        3.2077820097       -7.3173555359
      52        1.1738562066        2.2521979775       -7.3395779124
      68        1.2258923688        2.3653829260       -8.1068127449
      29        1.2323840576        3.4786867400       -6.1614192947
guidesymcheck> suggest replacing atom       29 with missing image for atom       19
guidesymcheck> suggest replacing atom       68 with missing image for atom       52
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        444 E=     -390.8317828994 steps=   66 RMS= 0.72520E-02                               t=       10.3
guidesymcheck> suggest replacing atom       19 with missing image for atom       29
guidesymcheck> suggest replacing atom       52 with missing image for atom       68
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        445 E=     -391.3730447460 steps=  120 RMS= 0.50112E-02                               t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        446 E=    -392.032566685740     steps=  231 RMS= 0.52882E-02 Markov E=    -392.607352548026     t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        447 E=    -392.877567113213     steps=  362 RMS= 0.76193E-02 Markov E=    -392.607352548026     t=       10.5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2500.235687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2679.868138    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2679.868138     iterations=    23 aa      1.70998         1.63395       -0.774561E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2529.629549     iterations=     7 aa    -0.734548         1.43146        0.569985    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2679.868138     iterations=    11 aa    -0.917260        0.224094        -2.03473    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2679.868138     iterations=    16 aa      1.70445         1.63956       -0.742331E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2679.868138     iterations=    17 aa      1.72382         1.61977       -0.855559E-01
guidesymopt> BEST orientation guidesym value     -2679.868138     for aa      1.723823376         1.619774231       -0.8555593131E-01 acc/rej=     4     1
guidesymcheck> called for configuration with energy=    -392.8775671     RMS=    0.7619305678E-02
guidesymcheck> mean and sd:         0.0584620958        0.2383495545 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
       1        1.0296786559        1.0296786559       -6.4010304943
      69        1.0376968140        1.0376968140       -6.6086123603
      12        1.0573710379        1.0573710379       -4.9080714447
      31        1.1232206538        1.1232206538       -4.4683449534
guidesymcheck> suggest replacing atom       31 with missing image for atom        1
guidesymcheck> suggest replacing atom       12 with missing image for atom       69
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        448 E=     -395.1261121108 steps=   86 RMS= 0.72057E-02                               t=       10.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       31
guidesymcheck> suggest replacing atom       69 with missing image for atom       12
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        449 E=     -389.9959610096 steps=   73 RMS= 0.59876E-02                               t=       10.5
guidesymcheck> mean and sd:         0.0599516777        0.2340271600 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
       1        1.0084636930        2.0381423489       -4.4625181679
      47        1.0127840179        1.0196086025       -5.4886294528
      69        1.0269582601        2.0646550741       -4.4619748525
      31        1.1304385535        2.2536592073       -4.4606689473
guidesymcheck> suggest replacing atom       31 with missing image for atom        1
guidesymcheck> suggest replacing atom       69 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        450 E=     -392.6900677584 steps=   95 RMS= 0.65464E-02                               t=       10.5
guidesymcheck> suggest replacing atom        1 with missing image for atom       31
guidesymcheck> suggest replacing atom       47 with missing image for atom       69
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        451 E=     -390.9267508896 steps=   83 RMS= 0.76194E-02                               t=       10.5
guidesymcheck> mean and sd:         0.0573361533        0.2227366657 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      47        0.9858027535        2.0054113560       -5.4808244312
      69        0.9885176469        3.0531727210       -5.4815439971
       1        0.9954602129        3.0336025618       -4.4656688083
      12        1.0126995811        2.0878531313       -4.6406593579
guidesymcheck> suggest replacing atom       12 with missing image for atom       47
guidesymcheck> suggest replacing atom        1 with missing image for atom       69
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        452 E=     -392.2168289454 steps=   92 RMS= 0.71040E-02                               t=       10.5
guidesymcheck> suggest replacing atom       47 with missing image for atom       12
guidesymcheck> suggest replacing atom       69 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        453 E=     -390.6530770365 steps=   75 RMS= 0.52560E-02                               t=       10.5
guidesymcheck> mean and sd:         0.0600474041        0.2457287359 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      12        1.0255785671        3.1134316983       -4.4955408224
      47        1.0349659224        3.0403772784       -4.4920331148
      69        1.0632007684        4.1163734894       -5.3435526748
      31        1.2431200261        3.5145617456       -4.4644972262
guidesymcheck> suggest replacing atom       31 with missing image for atom       12
guidesymcheck> suggest replacing atom       69 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        454 E=     -391.7477760863 steps=   79 RMS= 0.78170E-02                               t=       10.6
guidesymcheck> suggest replacing atom       12 with missing image for atom       31
guidesymcheck> suggest replacing atom       47 with missing image for atom       69
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        455 E=     -392.6436424727 steps=   77 RMS= 0.67528E-02                               t=       10.6
guidesymcheck> new minimum improves the energy from     -392.8775671     to     -395.1261121    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        456 E=    -393.580267597798     steps=  135 RMS= 0.58590E-02 Markov E=    -395.126112110770     t=       10.6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
newres> Minimum energy     -393.5802676     is too close to saved structure      1 with energy     -396.2384798     dist=     3.277
newres> Moving current best minimum to position     17 in the AVOID list E=    -393.5802676    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -393.5802675978
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2536.058813    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2671.486883    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2671.486883     iterations=    17 aa     0.415456       -0.884865         2.18728    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2532.751786     iterations=     7 aa     0.392677         1.95117        -1.18810    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2530.292585     iterations=    17 aa     -1.74159        -1.50609         1.15935    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2573.345915     iterations=    11 aa     0.415638        -1.43940         2.45331    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2671.486883     iterations=    16 aa     -1.55565        -3.52334       -0.484487    
guidesymopt> BEST orientation guidesym value     -2671.486883     for aa     0.4154556443       -0.8848651298         2.187275498     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -389.0328321     RMS=    0.6726494531E-02
guidesymcheck> mean and sd:         0.0602442297        0.2464272881 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      11        1.0131401579        1.0131401579       -5.3384225665
      16        1.0838087626        1.0838087626       -5.4215605154
      61        1.1343346604        1.1343346604       -7.4918759200
      68        1.1569390840        1.1569390840       -5.1537783312
guidesymcheck> suggest replacing atom       68 with missing image for atom       11
guidesymcheck> suggest replacing atom       61 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        457 E=     -387.2306587135 steps=   76 RMS= 0.66192E-02                               t=       10.7
guidesymcheck> suggest replacing atom       11 with missing image for atom       68
guidesymcheck> suggest replacing atom       16 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        458 E=     -391.1114354753 steps=   70 RMS= 0.76358E-02                               t=       10.7
guidesymcheck> mean and sd:         0.0596734603        0.2353885883 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      35        1.0083277319        1.0183610528       -6.1781511391
      16        1.0403231922        2.1241319548       -8.5211979670
      73        1.0702808973        1.0747254999       -8.5336401103
      68        1.0848701173        2.2418092013       -5.1272718088
guidesymcheck> suggest replacing atom       68 with missing image for atom       35
guidesymcheck> suggest replacing atom       73 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        459 E=     -386.2949632631 steps=   75 RMS= 0.77565E-02                               t=       10.7
guidesymcheck> suggest replacing atom       35 with missing image for atom       68
guidesymcheck> suggest replacing atom       16 with missing image for atom       73
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        460 E=     -390.3540622117 steps=   88 RMS= 0.77495E-02                               t=       10.7
guidesymcheck> mean and sd:         0.0591932728        0.2332859535 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      68        1.0304735031        3.2722827044       -4.2794439825
       2        1.0321664742        1.0392721360       -8.4954995513
      16        1.0429642801        3.1670962349       -8.5291472926
      13        1.0621836191        1.0701655642       -5.3334762359
guidesymcheck> suggest replacing atom       13 with missing image for atom       68
guidesymcheck> suggest replacing atom       16 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        461 E=     -391.8529552426 steps=   74 RMS= 0.53310E-02                               t=       10.7
guidesymcheck> suggest replacing atom       68 with missing image for atom       13
guidesymcheck> suggest replacing atom        2 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        462 E=     -386.2943409745 steps=   80 RMS= 0.71604E-02                               t=       10.7
guidesymcheck> mean and sd:         0.0600694715        0.2454233452 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      68        1.0562189670        4.3285016714       -5.3110980273
      16        1.0904373595        4.2575335943       -5.3935258281
      71        1.1098456482        1.1143855581       -6.5162198798
      38        1.1186138262        1.1299710063       -5.3039513407
guidesymcheck> suggest replacing atom       38 with missing image for atom       68
guidesymcheck> suggest replacing atom       71 with missing image for atom       16
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        463 E=     -386.9280875757 steps=   71 RMS= 0.79760E-02                               t=       10.7
guidesymcheck> suggest replacing atom       68 with missing image for atom       38
guidesymcheck> suggest replacing atom       16 with missing image for atom       71
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        464 E=     -392.1861210294 steps=   73 RMS= 0.57883E-02                               t=       10.7
guidesymcheck> new minimum improves the energy from     -389.0328321     to     -392.1861210    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        465 E=    -391.646123414426     steps=  176 RMS= 0.75191E-02 Markov E=    -392.186121029425     t=       10.8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
newres> Minimum energy     -391.6461234     is too close to saved structure     15 with energy     -392.0922745     dist=     3.817
newres> Moving current best minimum to position     18 in the AVOID list E=    -391.6461234    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -391.6461234144
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2546.112553    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2561.794731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2553.129442     iterations=    13 aa     0.451521E-02     1.50607       -0.133357    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2552.749177     iterations=    20 aa    -0.214712        -1.23029        0.933541    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2552.547483     iterations=    17 aa     0.686324        0.646942        -1.69625    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2557.770478     iterations=    15 aa    -0.958040         1.75705        -1.27664    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2555.818363     iterations=     8 aa     0.598433        0.813561E-02     1.85804    
guidesymopt> BEST orientation guidesym value     -2561.794731     for aa    -0.5639653831       -0.4190731780       -0.5527181244     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -382.3159934     RMS=    0.5556520393E-02
guidesymcheck> mean and sd:         0.2656797253        0.1642413296 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      65        0.8767192099        0.8767192099       -6.5941918498
guidesymcheck> mean and sd:         0.2119367906        0.1539564973 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      48        1.0019752698        1.6877279017       -5.7035644125
guidesymcheck> mean and sd:         0.2135414707        0.1480092780 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
       6        0.7076062532        1.6003417291       -6.0683002931
guidesymcheck> mean and sd:         0.2553029507        0.1462302812 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        466 E=    -382.850548745705     steps=  308 RMS= 0.74286E-02 Markov E=    -382.315993392491     t=       10.9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
newres> Minimum energy     -382.8505487     is too close to saved structure      5 with energy     -384.8322748     dist=     3.671
newres> Moving current best minimum to position     19 in the AVOID list E=    -382.8505487    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -382.8505487457
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2524.128185    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2572.723047    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2572.723047     iterations=    25 aa     0.891585       -0.632339         3.00023    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2572.723047     iterations=    13 aa      2.52503        -1.33017        -1.02619    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2549.411400     iterations=    19 aa     -3.42737       -0.666281E-02     1.62746    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2550.975584     iterations=     7 aa      1.45186        -2.39048        -1.21542    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2572.723047     iterations=    10 aa     0.493022         2.43371        0.388829    
guidesymopt> BEST orientation guidesym value     -2572.723047     for aa     0.4930223482         2.433711286        0.3888289002     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -380.3655655     RMS=    0.7881805008E-02
guidesymcheck> mean and sd:         0.1853097557        0.1665509491 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      67        0.6976033402        0.6976033402       -5.8483398424
      37        0.9483868544        0.9483868544       -6.4215022144
guidesymcheck> suggest replacing atom       37 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        467 E=     -390.0182300032 steps=  239 RMS= 0.66882E-02                               t=       11.0
guidesymcheck> suggest replacing atom       67 with missing image for atom       37
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        468 E=     -381.4808551323 steps=  148 RMS= 0.59388E-02                               t=       11.0
guidesymcheck> mean and sd:         0.1860667782        0.1463596256 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      20        0.8494859300        0.9414748351       -8.3655559418
guidesymcheck> mean and sd:         0.1848927883        0.1417758839 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      67        0.6730755022        1.7955481258       -6.9294335790
      47        0.6817233540        1.0556255532       -8.3245953690
guidesymcheck> suggest replacing atom       47 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        469 E=     -383.2544989672 steps=  262 RMS= 0.64101E-02                               t=       11.1
guidesymcheck> suggest replacing atom       67 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        470 E=     -383.0966273884 steps=  200 RMS= 0.74301E-02                               t=       11.1
guidesymcheck> mean and sd:         0.1954007693        0.1959787503 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      18        0.8192405863        1.3168419916       -6.7182435847
      50        0.9682363630        1.3837231912       -9.1169004802
      67        1.0736736850        2.8692218108       -7.1346536260
guidesymcheck> suggest replacing atom       67 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        471 E=     -381.9470381894 steps=  288 RMS= 0.68403E-02                               t=       11.1
guidesymcheck> suggest replacing atom       18 with missing image for atom       67
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        472 E=     -379.3983221377 steps=  148 RMS= 0.58233E-02                               t=       11.1
guidesymcheck> new minimum improves the energy from     -380.3655655     to     -390.0182300    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        473 E=    -385.212166212484     steps=  335 RMS= 0.74594E-02 Markov E=    -390.018230003227     t=       11.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2534.248440    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2670.396263    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2670.396263     iterations=    21 aa    -0.577587       -0.396371       -0.617245    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2670.396263     iterations=     9 aa     0.541078         2.43023        0.371257    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2670.396263     iterations=    10 aa      1.47830         1.95714        0.730888E-03
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2499.154557     iterations=     8 aa     0.462235        0.388676        -1.07673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2495.790097     iterations=    10 aa     -1.46987        -1.13467        0.235454    
guidesymopt> BEST orientation guidesym value     -2670.396263     for aa    -0.5775868817       -0.3963706597       -0.6172452013     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -390.0182300     RMS=    0.7459422294E-02
guidesymcheck> mean and sd:         0.0468685934        0.2254301921 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
       6        1.1343230011        1.1343230011       -7.5645368181
      56        1.1484511406        1.1484511406       -6.6114323576
      41        1.1706652166        1.1706652166       -4.7613871316
guidesymcheck> suggest replacing atom       41 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        474 E=     -392.6487348874 steps=   68 RMS= 0.79807E-02                               t=       11.2
guidesymcheck> suggest replacing atom        6 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        475 E=     -387.2202284441 steps=   63 RMS= 0.64361E-02                               t=       11.2
guidesymcheck> mean and sd:         0.0778237073        0.2831780770 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      47        1.1218676661        1.1228690169       -6.6212619593
      71        1.1334104885        1.1340076707       -7.5599689449
      41        1.1346031177        2.3052683343       -4.8770862462
       6        1.1367832299        2.2711062309       -4.7607495532
      61        1.1598428528        1.1619304760       -4.8574614693
guidesymcheck> suggest replacing atom       61 with missing image for atom       47
guidesymcheck> suggest replacing atom        6 with missing image for atom       71
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        476 E=     -391.5156192640 steps=   78 RMS= 0.51952E-02                               t=       11.3
guidesymcheck> suggest replacing atom       47 with missing image for atom       61
guidesymcheck> suggest replacing atom       71 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        477 E=     -386.3497765050 steps=   67 RMS= 0.78344E-02                               t=       11.3
guidesymcheck> mean and sd:         0.0782247886        0.2846929633 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
      53        1.1220478669        1.1240916411       -7.5698340072
      65        1.1299328919        1.1333447801       -6.6225440859
      71        1.1396600849        2.2736677557       -6.6132226683
      61        1.1621348551        2.3240653311       -4.8581560561
      48        1.1628127583        1.1734988654       -4.7434081503
guidesymcheck> suggest replacing atom       48 with missing image for atom       53
guidesymcheck> suggest replacing atom       61 with missing image for atom       65
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        478 E=     -394.5749863502 steps=   54 RMS= 0.71628E-02                               t=       11.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       48
guidesymcheck> suggest replacing atom       65 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        479 E=     -384.6074743928 steps=   63 RMS= 0.53131E-02                               t=       11.3
guidesymcheck> mean and sd:         0.0473304890        0.2276738590 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      53        1.1592399837        2.2833316248       -4.8512844990
      48        1.1626466118        2.3361454772       -4.8581191860
      68        1.1661949284        1.1710110656       -6.5065314267
guidesymcheck> suggest replacing atom       68 with missing image for atom       53
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        480 E=     -389.0608324728 steps=   64 RMS= 0.72756E-02                               t=       11.3
guidesymcheck> suggest replacing atom       53 with missing image for atom       68
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        481 E=     -388.9882915389 steps=   61 RMS= 0.79538E-02                               t=       11.3
guidesymcheck> new minimum improves the energy from     -390.0182300     to     -394.5749864    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        482 E=    -392.317412992028     steps=  139 RMS= 0.66103E-02 Markov E=    -394.574986350157     t=       11.3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
newres> Minimum energy     -392.3174130     is too close to saved structure     10 with energy     -394.5740106     dist=     3.970
newres> Moving current best minimum to position     20 in the AVOID list E=    -392.3174130    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -392.3174129920
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2550.764898    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2568.018764    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2564.472478     iterations=     7 aa     -1.91937        -1.81457        -1.00094    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2563.768756     iterations=    10 aa      1.48224         1.34337        -1.47958    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2565.068950     iterations=     9 aa     -2.07271        0.409070       -0.653939    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2556.750621     iterations=     9 aa    -0.615598        -2.51148         1.73627    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2569.378892     iterations=    10 aa     -2.48284        0.956391E-01   -0.473857    
guidesymopt> BEST orientation guidesym value     -2569.378892     for aa     -2.482844224        0.9563905306E-01   -0.4738573268     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -381.7886355     RMS=    0.5743511344E-02
guidesymcheck> mean and sd:         0.2045722921        0.1494481808 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        0.7513477757        0.7513477757       -7.3088460000
       6        0.7850472968        0.7850472968       -5.6200006789
guidesymcheck> suggest replacing atom        6 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        483 E=     -387.5700710346 steps=  300 RMS= 0.58764E-02                               t=       11.4
guidesymcheck> suggest replacing atom       42 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        484 E=     -385.1360794247 steps=  188 RMS= 0.62908E-02                               t=       11.5
guidesymcheck> mean and sd:         0.2241731136        0.1544501664 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        0.8815227618        1.6328705375       -5.0139293322
guidesymcheck> mean and sd:         0.2280314874        0.1569534567 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      42        0.7226672354        2.3555377729       -5.0139293322
      58        0.7348528552        1.1727229518       -7.8125168626
guidesymcheck> suggest replacing atom       58 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        485 E=     -386.4693451181 steps=  434 RMS= 0.69100E-02                               t=       11.5
guidesymcheck> suggest replacing atom       42 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        486 E=     -385.7545065145 steps=  198 RMS= 0.78117E-02                               t=       11.6
guidesymcheck> mean and sd:         0.2060453974        0.1504101772 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      61        0.8927034550        2.3374071455       -4.7666352946
guidesymcheck> new minimum improves the energy from     -381.7886355     to     -387.5700710    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        487 E=    -387.099458118229     steps=  360 RMS= 0.79071E-02 Markov E=    -387.570071034609     t=       11.6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     2     2     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2537.869509    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2572.236974    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2563.409509     iterations=     8 aa     0.864814       -0.826742        -2.03711    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2563.524023     iterations=     8 aa     -1.67250        -1.32915        0.833669    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2550.593910     iterations=     9 aa     -1.04362       -0.925166E-01     2.49552    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2555.260403     iterations=    19 aa     0.191431        0.903802       -0.351157    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2552.357025     iterations=     9 aa     0.306662        -2.69816       -0.371607    
guidesymopt> BEST orientation guidesym value     -2572.236974     for aa      1.295129009       -0.9793352498         2.638299504     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -387.5700710     RMS=    0.7907138267E-02
guidesymcheck> mean and sd:         0.2307196023        0.1655508750 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      55        0.7923047678        0.7923047678       -7.5175465653
      48        0.8094832818        0.8094832818       -6.3079077715
guidesymcheck> suggest replacing atom       48 with missing image for atom       55
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        488 E=     -391.1124724252 steps=  203 RMS= 0.72404E-02                               t=       11.7
guidesymcheck> suggest replacing atom       55 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        489 E=     -388.6850309615 steps=  191 RMS= 0.42593E-02                               t=       11.7
guidesymcheck> mean and sd:         0.2100742718        0.1863795007 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.1784119656        1.7250172906       -5.2756788969
guidesymcheck> mean and sd:         0.2009571447        0.1515743089 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2417920248        0.2187322767 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      47        1.5906903114        3.8033094214       -5.2756788969
guidesymcheck> new minimum improves the energy from     -387.5700710     to     -391.1124724    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        490 E=    -383.200975709100     steps=  384 RMS= 0.69195E-02 Markov E=    -391.112472425168     t=       11.8
guidesymopt> initial guidesym value for identity orientation=    -2558.006187    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2592.548980    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2574.952077     iterations=     9 aa    -0.443085         2.18155        -1.02175    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2572.349843     iterations=    14 aa      1.14808        0.748545        -1.25880    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2570.543691     iterations=    11 aa     0.203861       -0.365024       -0.835663E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2562.392517     iterations=    14 aa     0.396690        -2.27864        -1.20757    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2578.956669     iterations=    13 aa    -0.308221        0.482511         1.54870    
guidesymopt> BEST orientation guidesym value     -2592.548980     for aa     -1.360089168       -0.1609844213        -2.157176775     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -391.1124724     RMS=    0.6919488474E-02
guidesymcheck> mean and sd:         0.2450124218        0.1344944202 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      41        0.8842976153        0.8842976153       -6.4593433906
guidesymcheck> mean and sd:         0.1566582270        0.1544575205 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      41        0.6850318341        1.5693294494       -6.4593433906
      61        0.8948557732        1.3554437327       -5.5680665591
guidesymcheck> suggest replacing atom       61 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        491 E=     -390.8109237410 steps=   91 RMS= 0.47702E-02                               t=       11.8
guidesymcheck> suggest replacing atom       41 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        492 E=     -390.0206561096 steps=   99 RMS= 0.61125E-02                               t=       11.8
guidesymcheck> mean and sd:         0.1599444383        0.1563611453 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      38        0.6380444554        1.2201419630       -7.5946693912
      41        0.7820298108        2.3513592602       -5.4396280898
guidesymcheck> suggest replacing atom       41 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        493 E=     -389.8644267990 steps=   87 RMS= 0.61067E-02                               t=       11.8
guidesymcheck> suggest replacing atom       38 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        494 E=     -388.6520398782 steps=   92 RMS= 0.65034E-02                               t=       11.8
guidesymcheck> mean and sd:         0.2480484410        0.1469544772 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      41        1.0273656188        3.3787248790       -6.4586755562
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        495 E=    -385.747560039966     steps=  567 RMS= 0.79860E-02 Markov E=    -391.112472425168     t=       11.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        496 E=    -389.481356127841     steps=  590 RMS= 0.78885E-02 Markov E=    -391.112472425168     t=       12.0
guidesymopt> initial guidesym value for identity orientation=    -2572.370883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2590.005435    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2583.512160     iterations=    12 aa     0.951388        0.457486         1.01880    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2574.229109     iterations=    16 aa    -0.417611       -0.356759       -0.784822    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2576.000550     iterations=     9 aa     0.848547        -2.20908        0.412520    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2574.904200     iterations=    15 aa    -0.706123       -0.631503        -2.24164    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2569.523055     iterations=    15 aa     0.282793       -0.178979        0.782852    
guidesymopt> BEST orientation guidesym value     -2590.005435     for aa      1.367807575       -0.6277846951         1.889062697     acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -389.4813561     RMS=    0.7888456121E-02
guidesymcheck> mean and sd:         0.2534559946        0.1386110062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        0.7241901989        0.7241901989       -6.4783551526
guidesymcheck> mean and sd:         0.1750066700        0.1388825703 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> mean and sd:         0.1848485223        0.1662764570 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      70        0.7556723943        1.2340239718       -8.2636175776
      54        0.7966654618        1.1606735366       -7.5635963980
guidesymcheck> suggest replacing atom       54 with missing image for atom       70
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        497 E=     -392.1894739169 steps=  135 RMS= 0.51009E-02                               t=       12.0
guidesymcheck> suggest replacing atom       70 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        498 E=     -391.9731455505 steps=  134 RMS= 0.63778E-02                               t=       12.1
guidesymcheck> mean and sd:         0.2513909918        0.1336718159 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
       9        0.7153626555        1.4715698658       -7.0554920249
guidesymcheck> new minimum improves the energy from     -389.4813561     to     -392.1894739    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        499 E=    -385.650319087726     steps=  412 RMS= 0.77917E-02 Markov E=    -392.189473916928     t=       12.1
guidesymopt> initial guidesym value for identity orientation=    -2575.787951    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2581.376755    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2577.550938     iterations=    14 aa      1.98306         1.04252        -1.82996    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2589.971674     iterations=    13 aa      1.27535        -2.36770       -0.303295    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2587.580415     iterations=    11 aa    -0.222847        -2.21189         1.84141    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2587.580415     iterations=     8 aa     -1.74126        0.913657E-01   -0.220544    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2577.018097     iterations=     8 aa    -0.838013       -0.237634E-01   -0.616263    
guidesymopt> BEST orientation guidesym value     -2589.971674     for aa      1.275350404        -2.367699037       -0.3032946572     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -392.1894739     RMS=    0.7791692510E-02
guidesymcheck> mean and sd:         0.1857005028        0.1685403535 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      53        0.9743995512        0.9743995512       -7.6127958106
guidesymcheck> mean and sd:         0.2371405487        0.1542780288 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        0.8047463772        0.8363142419       -8.5868852727
guidesymcheck> mean and sd:         0.2398621657        0.1614215499 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
       2        0.7543830945        1.3047010274       -6.3687209296
      44        0.8244205679        0.8516291307       -8.5016440922
guidesymcheck> suggest replacing atom       44 with missing image for atom        2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        500 E=     -390.8544542408 steps=  109 RMS= 0.55088E-02                               t=       12.1
guidesymcheck> suggest replacing atom        2 with missing image for atom       44
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        501 E=     -394.2346942320 steps=  104 RMS= 0.67753E-02                               t=       12.1
guidesymcheck> mean and sd:         0.1909791161        0.1841954337 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      31        0.8818542989        2.0732631285       -8.5434065072
      23        0.9919490238        1.0609484219       -8.5314725186
guidesymcheck> suggest replacing atom       23 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        502 E=     -391.9560188857 steps=  139 RMS= 0.66302E-02                               t=       12.2
guidesymcheck> suggest replacing atom       31 with missing image for atom       23
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        503 E=     -392.1804156480 steps=  105 RMS= 0.68547E-02                               t=       12.2
guidesymcheck> new minimum improves the energy from     -392.1894739     to     -394.2346942    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        504 E=    -382.024996616748     steps=  514 RMS= 0.75407E-02 Markov E=    -394.234694232005     t=       12.3
guidesymopt> initial guidesym value for identity orientation=    -2570.267769    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2572.976931    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2576.628984     iterations=     9 aa     0.414690       -0.839630        -1.19738    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2559.500869     iterations=     8 aa      2.68648        0.946777       -0.930123    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2574.782591     iterations=    10 aa     -2.09997        0.873681        -2.50028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2567.569841     iterations=    16 aa     -2.09699        0.974534        0.570551    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2573.662077     iterations=     8 aa      2.90509        -1.28648        0.865150E-01
guidesymopt> BEST orientation guidesym value     -2576.628984     for aa     0.4146900357       -0.8396300854        -1.197377912     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -394.2346942     RMS=    0.7540657168E-02
guidesymcheck> mean and sd:         0.2412078816        0.1669166302 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      19        0.7947764919        0.7947764919       -7.3621686933
       6        0.9825688624        0.9825688624       -6.9978818456
guidesymcheck> suggest replacing atom        6 with missing image for atom       19
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        505 E=     -391.8859756618 steps=  137 RMS= 0.79271E-02                               t=       12.3
guidesymcheck> suggest replacing atom       19 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        506 E=     -393.9722365208 steps=  125 RMS= 0.54195E-02                               t=       12.3
guidesymcheck> mean and sd:         0.2708698169        0.1957136511 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      18        0.8724813079        1.1241487380       -7.3117849287
      21        0.9422396589        1.3708472407       -6.3538844711
guidesymcheck> suggest replacing atom       21 with missing image for atom       18
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        507 E=     -393.1650748767 steps=  132 RMS= 0.68558E-02                               t=       12.3
guidesymcheck> suggest replacing atom       18 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        508 E=     -393.1650704605 steps=  164 RMS= 0.65422E-02                               t=       12.4
guidesymcheck> mean and sd:         0.2578623919        0.1716210383 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
       8        0.8193123284        1.6935689411       -6.1414027079
guidesymcheck> mean and sd:         0.2372024275        0.1567003304 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      54        0.7568838218        1.8661590123       -7.3494225654
      21        0.8903936583        2.6494371202       -6.3117429630
guidesymcheck> suggest replacing atom       21 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        509 E=     -393.0541816283 steps=  158 RMS= 0.56272E-02                               t=       12.4
guidesymcheck> suggest replacing atom       54 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        510 E=     -393.2303567328 steps=  130 RMS= 0.54981E-02                               t=       12.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        511 E=    -393.278225779667     steps=  302 RMS= 0.52575E-02 Markov E=    -394.234694232005     t=       12.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        512 E=    -381.333871128817     steps=  457 RMS= 0.72240E-02 Markov E=    -394.234694232005     t=       12.5
Acceptance ratio for previous     50 steps=  0.2222  FAC=  1.0500
Steps are now:  STEP=    0.4500  ASTEP=    0.4100 Temperature is now:    1.4000
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        513 E=    -380.766544996227     steps=  342 RMS= 0.77649E-02 Markov E=    -394.234694232005     t=       12.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        514 E=    -392.040295011409     steps=  237 RMS= 0.69737E-02 Markov E=    -394.234694232005     t=       12.6
guidesymopt> initial guidesym value for identity orientation=    -2580.975869    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2624.491232    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2575.918401     iterations=     9 aa    -0.281672E-01    0.776733        0.300020    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2578.142442     iterations=     8 aa      1.45563        0.613338        -1.16819    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2573.815433     iterations=    18 aa     -1.05708       -0.934438       -0.750292    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2586.726537     iterations=    13 aa     0.140366       -0.625011       -0.937926    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2578.142442     iterations=     7 aa     0.794410         1.23499       -0.207434    
guidesymopt> BEST orientation guidesym value     -2624.491232     for aa    -0.2316703543        0.1063934037       -0.1673698020E-03 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -392.0402950     RMS=    0.6973660184E-02
guidesymcheck> mean and sd:         0.1159635998        0.2670720801 atoms      3.0000     sigma from the mean for op        2 above threshold=       4
      18        0.9319573237        0.9319573237       -6.3226534502
       6        0.9819208275        0.9819208275       -7.0068301159
      63        1.0013241471        1.0013241471       -7.3802751897
      54        1.2027827301        1.2027827301       -7.3226525328
guidesymcheck> suggest replacing atom       54 with missing image for atom       18
guidesymcheck> suggest replacing atom       63 with missing image for atom        6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        515 E=     -389.5331562866 steps=  142 RMS= 0.67183E-02                               t=       12.6
guidesymcheck> suggest replacing atom       18 with missing image for atom       54
guidesymcheck> suggest replacing atom        6 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        516 E=     -392.5942901480 steps=   66 RMS= 0.76038E-02                               t=       12.7
guidesymcheck> mean and sd:         0.1528197635        0.1973151175 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        0.8042687029        0.8482099985       -7.4186219734
guidesymcheck> mean and sd:         0.1575120571        0.2094103202 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      33        0.7981123235        0.9129485135       -8.5662442327
guidesymcheck> mean and sd:         0.1098774939        0.2462891235 atoms      3.0000     sigma from the mean for op        5 above threshold=       4
      10        0.8990617859        1.0688435997       -8.5854267954
       9        0.9217591055        1.0672796318       -7.0819713755
      21        0.9574098542        3.2293013326       -6.3547900246
      18        0.9842655368        3.3607324733       -7.5880324952
guidesymcheck> suggest replacing atom       18 with missing image for atom       10
guidesymcheck> suggest replacing atom       21 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        517 E=     -394.2818659888 steps=   85 RMS= 0.77142E-02                               t=       12.7
guidesymcheck> suggest replacing atom       10 with missing image for atom       18
guidesymcheck> suggest replacing atom        9 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        518 E=     -389.5942093180 steps=  109 RMS= 0.49141E-02                               t=       12.7
guidesymcheck> new minimum improves the energy from     -392.0402950     to     -394.2818660    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        519 E=    -388.967794241383     steps=  206 RMS= 0.77233E-02 Markov E=    -394.281865988767     t=       12.7
guidesymopt> initial guidesym value for identity orientation=    -2615.259725    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2680.187357    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2680.187357     iterations=    10 aa     -1.28048         2.97134        0.161592    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2597.877323     iterations=     7 aa     0.557729        -1.50769        -1.77895    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2585.512098     iterations=    13 aa     -2.18615        0.522932       -0.127575    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2588.311861     iterations=    16 aa     0.464022       -0.449750        -1.31166    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2576.756725     iterations=    14 aa     -2.36920       -0.143957       -0.961243    
guidesymopt> BEST orientation guidesym value     -2680.187357     for aa     -1.280477899         2.971343015        0.1615921905     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -394.2818660     RMS=    0.7723278227E-02
guidesymcheck> mean and sd:         0.0451141057        0.2176454990 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      51        1.0786364392        1.0786364392       -5.3662786881
       7        1.1045890549        1.1045890549       -7.3941992423
      63        1.1496591652        1.1496591652       -6.1956751796
guidesymcheck> suggest replacing atom       63 with missing image for atom       51
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        520 E=     -393.3065125682 steps=   69 RMS= 0.68116E-02                               t=       12.7
guidesymcheck> suggest replacing atom       51 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        521 E=     -393.8880571456 steps=  104 RMS= 0.47448E-02                               t=       12.8
guidesymcheck> mean and sd:         0.0740385031        0.2711304116 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
      51        1.0351801865        2.1138166257       -4.9145027860
      70        1.0499683730        1.0511241909       -6.4177381204
       7        1.0892630229        2.1938520778       -7.3775301998
      31        1.1175217467        1.1206780571       -7.4029254272
      63        1.1466599312        2.2963190964       -6.1877125852
guidesymcheck> suggest replacing atom       63 with missing image for atom       51
guidesymcheck> suggest replacing atom       31 with missing image for atom       70
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        522 E=     -393.2511525131 steps=   69 RMS= 0.76188E-02                               t=       12.8
guidesymcheck> suggest replacing atom       51 with missing image for atom       63
guidesymcheck> suggest replacing atom       70 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        523 E=     -393.0090616525 steps=   72 RMS= 0.45180E-02                               t=       12.8
guidesymcheck> mean and sd:         0.0748444403        0.2740035257 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
       7        1.0756912862        3.2695433640       -7.3456789286
      31        1.0874109153        2.2080889724       -7.3545770826
      70        1.0927826310        2.1439068219       -6.2890396783
       8        1.0985697815        1.1056712793       -5.3055897840
      63        1.1445839308        3.4409030272       -6.1702432956
guidesymcheck> suggest replacing atom       63 with missing image for atom        7
guidesymcheck> suggest replacing atom        8 with missing image for atom       31
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        524 E=     -393.3043834029 steps=   71 RMS= 0.69950E-02                               t=       12.8
guidesymcheck> suggest replacing atom        7 with missing image for atom       63
guidesymcheck> suggest replacing atom       31 with missing image for atom        8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        525 E=     -392.1774177541 steps=  100 RMS= 0.76871E-02                               t=       12.8
guidesymcheck> mean and sd:         0.0450630693        0.2173274209 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      70        1.0943033602        3.2382101821       -6.3889472997
       8        1.1156004524        2.2212717317       -6.3549300208
      63        1.1191531197        4.5600561469       -5.3530638603
guidesymcheck> suggest replacing atom       63 with missing image for atom       70
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        526 E=     -393.3506656939 steps=   80 RMS= 0.41720E-02                               t=       12.8
guidesymcheck> suggest replacing atom       70 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        527 E=     -393.0946936280 steps=   72 RMS= 0.58367E-02                               t=       12.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        528 E=    -391.809839843776     steps=  131 RMS= 0.72378E-02 Markov E=    -394.281865988767     t=       12.8
newres> Moving current best minimum to position      1 in the AVOID list E=    -394.2818660    
newres> Energy has not improved since step       93 - reseeding
newres> Parallel run      1 has the highest energy      -394.2818659888
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2597.529689    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2664.184907    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2543.180264     iterations=    13 aa     -1.65017        -1.76049        0.804182    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2553.039857     iterations=    11 aa     0.277898        -1.47815         1.25906    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2553.039857     iterations=    11 aa    -0.257533         1.86207         1.01976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2560.832786     iterations=    10 aa     -3.03112       -0.549591       -0.839839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2554.672579     iterations=    11 aa      1.45030       -0.970156        -1.46704    
guidesymopt> BEST orientation guidesym value     -2664.184907     for aa      2.985435566       -0.3329888722        0.5422647494E-01 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -389.4420234     RMS=    0.6057374998E-02
guidesymcheck> mean and sd:         0.0770562392        0.2857120822 atoms      3.0000     sigma from the mean for op        2 above threshold=       5
       8        1.0765146950        1.0765146950       -5.2933694174
      42        1.1365559447        1.1365559447       -4.4599574161
      44        1.1385735321        1.1385735321       -7.3664663482
      20        1.1569061657        1.1569061657       -4.4356870811
      25        1.2174485245        1.2174485245       -4.4725531512
guidesymcheck> suggest replacing atom       25 with missing image for atom        8
guidesymcheck> suggest replacing atom       20 with missing image for atom       42
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        529 E=     -390.3473502034 steps=   81 RMS= 0.74299E-02                               t=       12.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       25
guidesymcheck> suggest replacing atom       42 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        530 E=     -388.9392555804 steps=   93 RMS= 0.40753E-02                               t=       12.9
guidesymcheck> mean and sd:         0.0765692116        0.2810849704 atoms      3.0000     sigma from the mean for op        3 above threshold=       5
       8        1.0440660494        2.1205807444       -4.6463701755
      54        1.1136938956        1.1155304351       -7.4190045065
      21        1.1179204591        1.1187950061       -5.2841573019
      20        1.1302644323        2.2871705981       -4.5346494918
      25        1.2277935138        2.4452420383       -4.4687655467
guidesymcheck> suggest replacing atom       25 with missing image for atom        8
guidesymcheck> suggest replacing atom       20 with missing image for atom       54
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        531 E=     -393.3043186836 steps=   85 RMS= 0.64872E-02                               t=       12.9
guidesymcheck> suggest replacing atom        8 with missing image for atom       25
guidesymcheck> suggest replacing atom       54 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        532 E=     -385.8486625014 steps=   95 RMS= 0.58672E-02                               t=       12.9
guidesymcheck> mean and sd:         0.0754212872        0.2766544058 atoms      3.0000     sigma from the mean for op        4 above threshold=       5
       8        1.0553773498        3.1759580942       -4.5634690186
      70        1.0768046701        1.0799827632       -7.3787079890
      21        1.0845372261        2.2033322322       -5.0967486350
      20        1.1491082727        3.4362788708       -4.5301310116
      42        1.1818165056        2.3191191477       -4.4396409214
guidesymcheck> suggest replacing atom       42 with missing image for atom        8
guidesymcheck> suggest replacing atom       20 with missing image for atom       70
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        533 E=     -393.4732431054 steps=   85 RMS= 0.71799E-02                               t=       13.0
guidesymcheck> suggest replacing atom        8 with missing image for atom       42
guidesymcheck> suggest replacing atom       70 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        534 E=     -386.0320236733 steps=   86 RMS= 0.62400E-02                               t=       13.0
guidesymcheck> mean and sd:         0.0767616806        0.2845965061 atoms      3.0000     sigma from the mean for op        5 above threshold=       5
      66        1.0853371586        1.0879582944       -7.3887010670
      21        1.0952457981        3.2985780303       -5.2833338550
      25        1.1576589878        3.6036477235       -4.5706728968
      20        1.1653538754        4.6016327462       -4.4242050579
      42        1.2003111521        3.5194302998       -4.4545747361
guidesymcheck> suggest replacing atom       42 with missing image for atom       66
guidesymcheck> suggest replacing atom       20 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        535 E=     -393.4731693572 steps=   94 RMS= 0.75002E-02                               t=       13.0
guidesymcheck> suggest replacing atom       66 with missing image for atom       42
guidesymcheck> suggest replacing atom       21 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        536 E=     -386.1855800745 steps=   97 RMS= 0.70765E-02                               t=       13.0
guidesymcheck> new minimum improves the energy from     -389.4420234     to     -393.4732431    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        537 E=    -392.001514566726     steps=  200 RMS= 0.55074E-02 Markov E=    -393.473243105393     t=       13.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
newres> Minimum energy     -392.0015146     is too close to saved structure      3 with energy     -392.3615622     dist=     3.734
newres> Moving current best minimum to position      2 in the AVOID list E=    -392.0015146    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -392.0015145667
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2558.473683    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2573.594066    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2524.913891     iterations=     9 aa      1.51286        0.930336        0.931197    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2521.558499     iterations=     8 aa     -1.18391         2.14338         1.49281    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2573.594066     iterations=    15 aa      2.86658       -0.943546       -0.476444E-02
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2543.009042     iterations=    11 aa      2.36682        -1.31052       -0.153717    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2573.594066     iterations=     7 aa    -0.293486E-01    0.148861        -2.16399    
guidesymopt> BEST orientation guidesym value     -2573.594066     for aa    -0.2934863339E-01    0.1488613190        -2.163990029     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -380.0044139     RMS=    0.5778693567E-02
guidesymcheck> mean and sd:         0.2118939858        0.1474866575 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        0.9495570229        0.9495570229       -6.4976683457
guidesymcheck> mean and sd:         0.1346383691        0.1161921242 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       9        0.5152829205        0.8407601203       -9.8106298413
      69        0.5187958569        0.9154812797       -6.8867336740
guidesymcheck> suggest replacing atom       69 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        538 E=     -387.7319883369 steps=  147 RMS= 0.67810E-02                               t=       13.1
guidesymcheck> suggest replacing atom        9 with missing image for atom       69
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        539 E=     -387.7138279763 steps=  202 RMS= 0.67497E-02                               t=       13.2
guidesymcheck> mean and sd:         0.1331265397        0.1136813742 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      27        0.5886596626        1.6758578871       -8.8203637573
guidesymcheck> mean and sd:         0.2125946642        0.1425940527 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      27        0.7224040887        2.3982619758       -8.8203637573
guidesymcheck> new minimum improves the energy from     -380.0044139     to     -387.7319883    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        540 E=    -384.983105948584     steps=  267 RMS= 0.67131E-02 Markov E=    -387.731988336945     t=       13.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2578.277131    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2594.219466    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2551.749750     iterations=     9 aa    -0.637669         1.27612         1.33192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2560.233410     iterations=    11 aa     0.364039        -2.38078       -0.252189    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2560.233410     iterations=    10 aa    -0.560596        0.524334        0.756099    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2554.887417     iterations=    16 aa     -1.74101       -0.812134        -2.52314    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2563.528919     iterations=    14 aa      2.23831         1.30573        0.171341    
guidesymopt> BEST orientation guidesym value     -2594.219466     for aa    -0.1144431248        0.3984975054E-01   -0.1252766843E-01 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -387.7319883     RMS=    0.6713146884E-02
guidesymcheck> mean and sd:         0.2159205818        0.1229613013 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.1507139787        0.1446664343 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      27        0.8821519797        1.1311201719       -7.5547657663
guidesymcheck> mean and sd:         0.1439631671        0.1197158719 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2157316191        0.1223627837 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        541 E=    -382.758633105171     steps=  436 RMS= 0.74254E-02 Markov E=    -387.731988336945     t=       13.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        542 E=    -389.483568227172     steps=  149 RMS= 0.71246E-02 Markov E=    -387.731988336945     t=       13.3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
newres> Minimum energy     -389.4835682     is too close to saved structure      6 with energy     -394.0317120     dist=     3.997
newres> Moving current best minimum to position      3 in the AVOID list E=    -389.4835682    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -389.4835682272
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2570.977313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2585.336642    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2560.633561     iterations=    19 aa    -0.381611       -0.504998         2.80746    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2554.137956     iterations=     9 aa     0.320657       -0.287033        0.904784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2548.361914     iterations=    18 aa    -0.861542        -1.80871         2.14592    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2559.563628     iterations=     9 aa      1.56210        -1.56214       -0.673785    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2585.336642     iterations=     9 aa    -0.682155E-01    0.895332E-01    -1.22156    
guidesymopt> BEST orientation guidesym value     -2585.336642     for aa    -0.6821549129E-01    0.8953321115E-01    -1.221563350     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -381.1870117     RMS=    0.7324016717E-02
guidesymcheck> mean and sd:         0.1798302314        0.1502129339 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      63        0.6585087679        0.6585087679       -6.2915537483
      47        0.8369604417        0.8369604417       -4.5948055103
guidesymcheck> suggest replacing atom       47 with missing image for atom       63
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        543 E=     -386.6062202311 steps=  248 RMS= 0.59216E-02                               t=       13.4
guidesymcheck> suggest replacing atom       63 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        544 E=     -380.2604711145 steps=  213 RMS= 0.76608E-02                               t=       13.4
guidesymcheck> mean and sd:         0.1564039305        0.1631301850 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      47        1.1796955636        2.0166560053       -4.9755048966
guidesymcheck> mean and sd:         0.1466051896        0.1176190392 atoms      3.0000     sigma from the mean for op        4 above threshold=       2
      14        0.5123751633        1.4434213316       -6.5820835883
      47        0.5580092083        2.5746652136       -4.9755048966
guidesymcheck> suggest replacing atom       47 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        545 E=     -385.4197483092 steps=  264 RMS= 0.77852E-02                               t=       13.5
guidesymcheck> suggest replacing atom       14 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        546 E=     -385.7961741367 steps=  293 RMS= 0.66286E-02                               t=       13.5
guidesymcheck> mean and sd:         0.1786081740        0.1520807370 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      47        0.6878913565        3.2625565701       -5.1712144250
      14        0.9012309339        2.3446522655       -7.5130177342
guidesymcheck> suggest replacing atom       14 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        547 E=     -381.1871536777 steps=  220 RMS= 0.74791E-02                               t=       13.5
guidesymcheck> suggest replacing atom       47 with missing image for atom       14
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        548 E=     -383.8817470211 steps=  217 RMS= 0.59980E-02                               t=       13.6
guidesymcheck> new minimum improves the energy from     -381.1870117     to     -386.6062202    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        549 E=    -382.945294317766     steps=  260 RMS= 0.67174E-02 Markov E=    -386.606220231122     t=       13.6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     8     8    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2566.611012    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2567.536811    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2559.852658     iterations=     8 aa    -0.219261        -2.61225        0.948201    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2550.867615     iterations=     8 aa    -0.523787        0.649963       -0.121047    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2550.867615     iterations=    13 aa    -0.983497       -0.536558         2.45402    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2541.925418     iterations=    12 aa    -0.479810       -0.672940        -1.40985    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2558.344261     iterations=    23 aa      1.30983        -2.07727       -0.957039    
guidesymopt> BEST orientation guidesym value     -2567.536811     for aa    -0.6383505933E-03   -0.3761106598E-01   -0.2143162135E-03 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -386.6062202     RMS=    0.6717422609E-02
guidesymcheck> mean and sd:         0.2375130442        0.1818014816 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        0.8184159262        0.8184159262       -7.4564082524
      20        0.8861598695        0.8861598695       -7.5966747820
guidesymcheck> suggest replacing atom       20 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        550 E=     -386.6061996197 steps=  232 RMS= 0.57005E-02                               t=       13.7
guidesymcheck> suggest replacing atom       38 with missing image for atom       20
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        551 E=     -381.8831206242 steps=  361 RMS= 0.47053E-02                               t=       13.7
guidesymcheck> mean and sd:         0.2038212506        0.1597225379 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      70        0.8834488301        0.9386445789       -6.7556134160
guidesymcheck> mean and sd:         0.2010146334        0.1497806794 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
       9        0.6723676785        0.9517097700       -4.7043829092
guidesymcheck> mean and sd:         0.2317907091        0.1685411760 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      70        0.8282808503        1.8895325006       -6.7556134160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        552 E=    -382.007318530504     steps=  577 RMS= 0.75856E-02 Markov E=    -386.606220231122     t=       13.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        553 E=    -394.183606245145     steps=  385 RMS= 0.75516E-02 Markov E=    -386.606220231122     t=       13.9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2681.196672    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2693.375699    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2693.375699     iterations=     9 aa     0.254994E-01   -0.420684E-01     1.62566    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2562.067119     iterations=    11 aa     0.927277E-01    -1.44977        -2.88025    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2549.284302     iterations=    12 aa     -1.39779       -0.610065        -1.64171    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2566.301015     iterations=    17 aa     -2.66179        0.871647         1.13322    
guidesymmin> guidesym and RMS force=    -2693.3756987808        0.0016445215 after     50 LBFGS steps
                aa vector UNconverged     -0.2426891777E-01   -0.6454737750         6.715312397    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2693.375699     iterations=    50 aa    -0.242689E-01   -0.645474         6.71531    
guidesymopt> BEST orientation guidesym value     -2693.375699     for aa     0.2549941706E-01   -0.4206840389E-01     1.625663572     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -394.1836062     RMS=    0.7551611596E-02
guidesymcheck> mean and sd:         0.0293321183        0.1719306752 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      38        1.0345551510        1.0345551510       -5.3315469581
       9        1.1005241688        1.1005241688       -5.3879382668
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        554 E=     -394.0058281302 steps=   72 RMS= 0.67593E-02                               t=       13.9
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        555 E=     -394.3114088601 steps=   75 RMS= 0.55219E-02                               t=       13.9
guidesymcheck> mean and sd:         0.0443514335        0.2068621445 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      38        1.0163203191        2.0508754701       -5.3792226445
      58        1.0325095422        1.0335958570       -5.2924322723
       9        1.1213951192        2.2219192880       -5.3768056409
guidesymcheck> suggest replacing atom        9 with missing image for atom       38
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        556 E=     -394.0058467610 steps=   73 RMS= 0.62570E-02                               t=       13.9
guidesymcheck> suggest replacing atom       38 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        557 E=     -394.2798349551 steps=   72 RMS= 0.67403E-02                               t=       13.9
guidesymcheck> mean and sd:         0.0450232230        0.2101819310 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      58        1.0119913656        2.0455872226       -5.2915527668
      75        1.0749195991        1.0783840929       -5.3197707631
       9        1.1336982227        3.3556175108       -5.3090224467
guidesymcheck> suggest replacing atom        9 with missing image for atom       58
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        558 E=     -394.0058408589 steps=   75 RMS= 0.70235E-02                               t=       13.9
guidesymcheck> suggest replacing atom       58 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        559 E=     -394.3457112559 steps=   68 RMS= 0.71542E-02                               t=       13.9
guidesymcheck> mean and sd:         0.0301928449        0.1772124112 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
      75        1.0528483883        2.1312324812       -5.3301900236
       9        1.1467854209        4.5024029317       -5.3793346901
guidesymcheck> suggest replacing atom        9 with missing image for atom       75
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        560 E=     -394.0058708867 steps=   71 RMS= 0.61361E-02                               t=       13.9
guidesymcheck> suggest replacing atom       75 with missing image for atom        9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        561 E=     -394.4547456684 steps=   79 RMS= 0.76011E-02                               t=       13.9
guidesymcheck> new minimum improves the energy from     -394.1836062     to     -394.4547457    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        562 E=    -394.194539971726     steps=  197 RMS= 0.74695E-02 Markov E=    -394.454745668365     t=       14.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
newres> Minimum energy     -394.1945400     is too close to saved structure      9 with energy     -395.3086880     dist=     1.786
newres> Moving current best minimum to position      4 in the AVOID list E=    -394.1945400    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -394.1945399717
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2571.898762    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2576.995795    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2558.633215     iterations=    10 aa     -1.71591       -0.913921E-01    0.387491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2556.019062     iterations=    10 aa     -1.15896        -1.65355        0.646455    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2562.476767     iterations=    10 aa      1.08309       -0.260702         1.25496    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2568.881663     iterations=     8 aa    -0.974932         2.80118       -0.340488    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2569.461523     iterations=    21 aa    -0.958533       -0.114366        -1.30823    
guidesymopt> BEST orientation guidesym value     -2576.995795     for aa    -0.3212787451       -0.7837462288E-01    0.4976775238E-02 acc/rej=     0     5
guidesymcheck> called for configuration with energy=    -388.9303881     RMS=    0.7586314707E-02
guidesymcheck> mean and sd:         0.2411467383        0.1415278612 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        0.6671419583        0.6671419583       -6.4225755839
       5        0.6841261853        0.6841261853       -7.4259271987
guidesymcheck> suggest replacing atom        5 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        563 E=     -388.9029372708 steps=  252 RMS= 0.53378E-02                               t=       14.1
guidesymcheck> suggest replacing atom       17 with missing image for atom        5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        564 E=     -387.9291554667 steps=  192 RMS= 0.77047E-02                               t=       14.2
guidesymcheck> mean and sd:         0.2473250837        0.1459978816 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> mean and sd:         0.2501246327        0.1543917499 atoms      3.0000     sigma from the mean for op        4 above threshold=       0
guidesymcheck> mean and sd:         0.2369101918        0.1326896175 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      56        0.6567766571        2.0850970688       -6.9033819097
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        565 E=    -389.963987857775     steps=  407 RMS= 0.78159E-02 Markov E=    -388.930388127540     t=       14.2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
newres> Minimum energy     -389.9639879     is too close to saved structure     18 with energy     -391.6461234     dist=     2.966
newres> Moving current best minimum to position      5 in the AVOID list E=    -389.9639879    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -389.9639878578
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2555.380034    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2578.882235    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2578.882235     iterations=    20 aa    -0.149577       -0.338264         1.84894    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2500.006981     iterations=    10 aa     0.969797        -1.09798        0.813162    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2529.881368     iterations=     7 aa    -0.981947       -0.632083         1.44090    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2546.193173     iterations=    24 aa     0.501762        0.296472        -1.72581    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -2578.882235     iterations=    18 aa      2.54277        -1.36290       -0.303395    
guidesymopt> BEST orientation guidesym value     -2578.882235     for aa    -0.1495772524       -0.3382639925         1.848935162     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -386.1545587     RMS=    0.6115303011E-02
guidesymcheck> mean and sd:         0.2372094590        0.1344219558 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      59        0.6851053814        0.6851053814       -6.7443706454
guidesymcheck> mean and sd:         0.1783441858        0.1254072281 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        0.5596595412        0.9196547569       -6.3394849788
guidesymcheck> mean and sd:         0.1842599032        0.1467639182 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      38        0.9376223691        1.8311151778       -5.2758808500
guidesymcheck> mean and sd:         0.2329619397        0.1246113626 atoms      3.0000     sigma from the mean for op        5 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        566 E=    -389.970338240114     steps=  190 RMS= 0.47168E-02 Markov E=    -386.154558672374     t=       14.4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
newres> Minimum energy     -389.9703382     is too close to saved structure     18 with energy     -391.6461234     dist=     2.764
newres> Moving current best minimum to position      6 in the AVOID list E=    -389.9703382    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -389.9703382401
newres> Full reseeding
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymopt> initial guidesym value for identity orientation=    -2555.343511    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2641.990529    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2641.990529     iterations=    13 aa     0.575102         2.92536        0.440526    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2641.990529     iterations=    24 aa    -0.285665        0.229950        -1.77576    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2537.405152     iterations=     9 aa    -0.316048        -1.88537         1.06571    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2641.990529     iterations=     9 aa    -0.144335       -0.344870         1.89288    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2538.833787     iterations=    11 aa     -1.40000       -0.653607       -0.679097    
guidesymopt> BEST orientation guidesym value     -2641.990529     for aa    -0.1443349074       -0.3448701957         1.892876415     acc/rej=     3     2
guidesymcheck> called for configuration with energy=    -383.4907285     RMS=    0.7352086108E-02
guidesymcheck> mean and sd:         0.0753299769        0.1429735772 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        0.5282634243        0.5282634243       -7.4947932045
guidesymcheck> mean and sd:         0.0611090467        0.1298469684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      41        0.4668193904        0.4696619050       -7.5804518571
guidesymcheck> mean and sd:         0.0609637945        0.1294324558 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      11        0.4649937608        0.4708873383       -7.5800252558
guidesymcheck> mean and sd:         0.0752245612        0.1426779113 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      40        0.5274005185        0.5488933043       -7.4934921214
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        567 E=    -390.311081732572     steps=  168 RMS= 0.79687E-02 Markov E=    -383.490728527713     t=       14.5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2568.085021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2673.636095    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2554.338434     iterations=    12 aa      2.44162        0.309361         1.19115    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2550.782407     iterations=     7 aa     0.363432         1.36217       -0.130867E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2673.636095     iterations=    26 aa    -0.307020       -0.827560E-01    0.111652    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2673.636095     iterations=    17 aa    -0.321158        0.259245E-01   -0.570167    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2561.343537     iterations=     7 aa    -0.544907        0.146057         1.95247    
guidesymopt> BEST orientation guidesym value     -2673.636095     for aa    -0.3070204131       -0.8275601868E-01    0.1116519801     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -390.3110817     RMS=    0.7968739147E-02
guidesymcheck> mean and sd:         0.0471097327        0.2281008405 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      35        1.1443270220        1.1443270220       -4.7612621237
      29        1.1671094199        1.1671094199       -7.5484088007
      68        1.1819655157        1.1819655157       -7.4590929446
guidesymcheck> suggest replacing atom       68 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        568 E=     -387.6195156341 steps=   60 RMS= 0.69856E-02                               t=       14.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       68
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        569 E=     -392.1735241396 steps=   62 RMS= 0.66761E-02                               t=       14.5
guidesymcheck> mean and sd:         0.0616685241        0.2541867556 atoms      3.0000     sigma from the mean for op        3 above threshold=       4
      35        1.1118220741        2.2561490961       -6.6282123923
      47        1.1311816818        1.1316727930       -7.5640975033
      41        1.1372555940        1.1378032688       -7.5677382364
      46        1.1497115064        1.1497320549       -4.7759561567
guidesymcheck> suggest replacing atom       46 with missing image for atom       35
guidesymcheck> suggest replacing atom       41 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        570 E=     -388.6868835379 steps=   82 RMS= 0.72994E-02                               t=       14.5
guidesymcheck> suggest replacing atom       35 with missing image for atom       46
guidesymcheck> suggest replacing atom       47 with missing image for atom       41
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        571 E=     -389.2528746468 steps=   78 RMS= 0.50160E-02                               t=       14.5
guidesymcheck> mean and sd:         0.0620869598        0.2559683738 atoms      3.0000     sigma from the mean for op        4 above threshold=       4
      46        1.1171353644        2.2668674193       -4.7715054371
      11        1.1342806430        1.1358491806       -7.5539344858
      21        1.1396574636        1.1412415718       -7.4672614712
      17        1.1702800626        1.1747784210       -4.7572439604
guidesymcheck> suggest replacing atom       17 with missing image for atom       46
guidesymcheck> suggest replacing atom       21 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        572 E=     -389.2578209695 steps=   62 RMS= 0.42696E-02                               t=       14.6
guidesymcheck> suggest replacing atom       46 with missing image for atom       17
guidesymcheck> suggest replacing atom       11 with missing image for atom       21
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        573 E=     -389.2529355056 steps=   70 RMS= 0.45383E-02                               t=       14.6
guidesymcheck> mean and sd:         0.0472355852        0.2286998850 atoms      3.0000     sigma from the mean for op        5 above threshold=       3
      40        1.1589264252        1.1612270318       -7.4645859724
      17        1.1700786486        2.3448570696       -4.6291511351
       1        1.1738358183        1.1761444339       -7.5420611650
guidesymcheck> suggest replacing atom        1 with missing image for atom       40
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        574 E=     -389.3772911472 steps=   63 RMS= 0.76382E-02                               t=       14.6
guidesymcheck> suggest replacing atom       40 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        575 E=     -389.3641701665 steps=   68 RMS= 0.47457E-02                               t=       14.6
guidesymcheck> new minimum improves the energy from     -390.3110817     to     -392.1735241    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        576 E=    -392.173607606109     steps=  117 RMS= 0.52710E-02 Markov E=    -392.173524139595     t=       14.6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     2     2    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2579.532629    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2685.505396    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2685.505396     iterations=    11 aa      1.57398         2.43557        0.330632    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -2685.505396     iterations=    16 aa     -3.27125        0.967992        0.258917    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2685.505396     iterations=    17 aa    -0.298112       -0.114074        0.317005    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2685.505396     iterations=    19 aa     -2.51026        -2.29797       -0.278406    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2544.350951     iterations=     9 aa     -1.49199        0.313844        -1.35737    
guidesymopt> BEST orientation guidesym value     -2685.505396     for aa    -0.3140663074        0.1167073751        -1.112908439     acc/rej=     4     1
guidesymcheck> called for configuration with energy=    -392.1736076     RMS=    0.5271034771E-02
guidesymcheck> mean and sd:         0.0309323093        0.1854910506 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.1405813980        1.1405813980       -7.5475697571
      46        1.1624734244        1.1624734244       -4.7754345238
guidesymcheck> suggest replacing atom       46 with missing image for atom       29
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        577 E=     -394.9629274938 steps=   50 RMS= 0.78402E-02                               t=       14.6
guidesymcheck> suggest replacing atom       29 with missing image for atom       46
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        578 E=     -389.3945190927 steps=   59 RMS= 0.71178E-02                               t=       14.6
guidesymcheck> mean and sd:         0.0464184340        0.2253387764 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      47        1.1358410656        1.1359839226       -7.5573579630
      46        1.1408102026        2.3032836270       -4.8913697693
      17        1.1740169287        1.1754237872       -4.7570262195
guidesymcheck> suggest replacing atom       17 with missing image for atom       47
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        579 E=     -394.9629900525 steps=   50 RMS= 0.76674E-02                               t=       14.6
guidesymcheck> suggest replacing atom       47 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        580 E=     -389.3678078103 steps=   66 RMS= 0.74898E-02                               t=       14.6
guidesymcheck> mean and sd:         0.0463519567        0.2250046368 atoms      3.0000     sigma from the mean for op        4 above threshold=       3
      11        1.1381304401        1.1386265747       -7.5645740961
      46        1.1394350644        3.4427186914       -4.8930176593
      17        1.1681168936        2.3435406808       -4.7518981078
guidesymcheck> suggest replacing atom       17 with missing image for atom       11
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        581 E=     -394.9629805139 steps=   50 RMS= 0.71815E-02                               t=       14.6
guidesymcheck> suggest replacing atom       11 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        582 E=     -389.2577434901 steps=   62 RMS= 0.71675E-02                               t=       14.7
guidesymcheck> mean and sd:         0.0310539672        0.1862422119 atoms      3.0000     sigma from the mean for op        5 above threshold=       2
       1        1.1374872440        1.1382950915       -7.5527946285
      17        1.1746919233        3.5182326041       -4.7582098687
guidesymcheck> suggest replacing atom       17 with missing image for atom        1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        583 E=     -394.9629953986 steps=   51 RMS= 0.68390E-02                               t=       14.7
guidesymcheck> suggest replacing atom        1 with missing image for atom       17
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        584 E=     -389.3641087967 steps=   65 RMS= 0.59201E-02                               t=       14.7
guidesymcheck> new minimum improves the energy from     -392.1736076     to     -394.9629275    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        585 E=    -394.963078508625     steps=  158 RMS= 0.48423E-02 Markov E=    -394.962927493766     t=       14.7
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2596.151957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2697.018921    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -2697.018921     iterations=    17 aa    -0.249261       -0.242768         1.28361    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2572.415951     iterations=    18 aa     0.171893         1.68401       -0.674265    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -2567.402026     iterations=     8 aa     -2.09042        0.448392         1.01072    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -2697.018921     iterations=    11 aa    -0.338466E-01   -0.451125         2.71088    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2575.212988     iterations=     8 aa     -1.99658        0.543050        -1.29256    
guidesymopt> BEST orientation guidesym value     -2697.018921     for aa    -0.2150362381        0.3437333945        -2.248182601     acc/rej=     2     3
guidesymcheck> called for configuration with energy=    -394.9630785     RMS=    0.4842255535E-02
guidesymcheck> mean and sd:         0.0170441201        0.1301050215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.1362473285        1.1362473285       -4.6441431877
guidesymcheck> mean and sd:         0.0194271312        0.1240561057 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.0865844201        2.2228317486       -4.6441431877
guidesymcheck> mean and sd:         0.0194191764        0.1239876771 atoms      3.0000     sigma from the mean for op        4 above threshold=       1
      17        1.0859878122        3.3088195608       -4.6441431877
guidesymcheck> mean and sd:         0.0170502257        0.1301575436 atoms      3.0000     sigma from the mean for op        5 above threshold=       1
      17        1.1367052472        4.4455248080       -4.6441431877
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        586 E=    -383.015828594540     steps=  379 RMS= 0.76947E-02 Markov E=    -394.963078508625     t=       14.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        587 E=    -395.370604538326     steps=  143 RMS= 0.72230E-02 Markov E=    -394.963078508625     t=       14.8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1    -1
guidesymopt> initial guidesym value for identity orientation=    -2585.972935    
guidesymopt> after optimisation from best principal orientation guidesym value=    -2693.763839    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -2573.285533     iterations=    14 aa    -0.902971       -0.944813         1.39752    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -2564.216160     iterations=    15 aa     -1.30087        0.633584        0.224476    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -2693.763839     iterations=    21 aa     0.702726       -0.638742         4.43815    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -2569.643894     iterations=     7 aa     0.312059        -1.79137        -1.55939    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -2573.285533     iterations=    14 aa      1.95246        0.150550        0.947509E-01
guidesymopt> BEST orientation guidesym value     -2693.763839     for aa     0.7027261487       -0.6387424778         4.438149737     acc/rej=     1     4
guidesymcheck> called for configuration with energy=    -395.3706045     RMS=    0.7222970695E-02
guidesymcheck> mean and sd:         0.0303633221        0.1813375656 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      48        1.1123153875        1.1123153875       -5.4618475703
      35        1.1393563256        1.1393563256       -7.5558257461
guidesymcheck> suggest replacing atom       35 with missing image for atom       48
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
guidesymcheck> suggest Qu        588 E=     -393.2598379560 steps=   69 RMS= 0.78240E-02                               t=       14.8
guidesymcheck> suggest replacing atom       48 with missing image for atom       35
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       1 energy, replaces=    -397.4922971        -396.2384798    
gsaveit> Target hit after             589 quenches          100423 function calls.
gsaveit> Energy=     -397.4922970695 target=     -397.4923304165
guidesymcheck> suggest Qu        589 E=     -397.4922970695 steps=   55 RMS= 0.43579E-02                               t=       14.8
guidesymcheck> target hit - return
mc> Acceptance ratio for run=     0.35714 Step=     0.45000 Angular step factor=     0.41000 T=     1.40000
mc> target hit, quenches, function calls, time: 1 590 100423        14.8031290000
finalq> Tightly converging the SAVE lowest energy minima found
finalq> NOTE: these may NOT match the other output files - see below for a sorted list of Lowest minima
Final Quench      1 energy=    -397.4923310     steps=   24 RMS force=  0.4454136E-05 time=       14.80
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -397.4923310    
finalio> time elapsed              14.80 seconds
finalio> Number of potential calls             100452
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
