Starting serial execution
 keywords> Lattice vectors calculated as:
   5.1840000000000002        0.0000000000000000        0.0000000000000000     
   3.1742845033899394E-016   5.1840000000000002        0.0000000000000000     
   3.1742845033899394E-016   8.3365078159236830E-016   5.1840000000000002     
keywords> Using guidesym inverse quadratic function
keywords> guide symmetry group C3  exponent, magnitude, RMS switch:        4.0000000000        0.1750000000        0.0100000000
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:     20    0.1000000000E-05    50    0.2000000000    
io1> Initial coordinates:
 DU        1.1575520975       -0.5344377684       -1.1778168285
 DU       -0.4821376609        0.1162495339        1.3501905147
 DU       -1.0594479492       -0.0878318216       -0.1327828078
 DU       -0.7992105883        0.4225524898       -1.1263188840
 DU        0.0526049726       -0.6776997021       -1.3745267519
 DU       -0.6014176502       -1.6908074062        0.5313471403
 DU       -0.1025760117       -0.4707227163        0.7858620376
 DU        0.7326361554       -1.4653778147        0.2220657474
 DU        1.2738441228       -0.6593797528        0.5718261962
 DU        1.1275749905       -0.9470714983        0.4313843547
 DU       -0.4235060404        0.1357568363       -0.6361920269
 DU        1.6508621922        1.0148572678        0.1199145555
 DU       -1.2534005767       -0.7539885242        1.4110288694
 DU        1.1605460074        0.8226920980       -1.1676806319
 DU        0.8627982572       -1.1823775115        1.3321307097
 DU        1.2022902015        0.5592621355       -0.0774486533
 DU       -1.5708629608        1.4215767351       -0.7684312602
 DU        0.9606565194       -0.7032059305        0.6999060304
 DU       -1.0727303854        0.7866963255        0.6320991859
 DU        1.7132711850        0.5004180555        0.3659590412
 DU        1.1827187011       -0.8533684217        0.0351692235
 DU        0.3209482978        1.5233970548       -0.5302536389
 DU       -1.5753731377       -0.5821464876       -0.7015708621
 DU        1.4242162764       -1.5130561544        1.2693199942
 DU       -0.8517533590        0.9813004494       -0.3124635651
 DU        1.4537064585       -0.0591443074        1.3361806762
 DU       -0.4771968223       -0.5870351683        1.6794005868
 DU       -1.1987656808        0.3988657423        0.6206758516
 DU        0.6691699398       -0.1392028411        0.5713958668
 DU       -1.3918901325        1.2649992547        1.4111877499
 DU       -1.2903253759       -1.2369176427        0.0116068040
 DU        0.1288637862        0.0029092812        1.2406577298
 DU        1.2813941248       -0.0854592722       -1.2224825786
 DU        1.0858646972        1.2890743620        1.2881824139
 DU        0.2129084867        1.3068440126       -0.6780195375
 DU        0.1857021724        1.1537224060        0.1873672444
 DU        0.5161054385       -0.4398031874        1.4199469141
 DU        0.0713149739        1.7230799098       -1.6281415824
 DU       -1.4130728098        0.1587891611        1.3341831253
 DU       -1.4283636321       -0.8067144815       -0.8712461048
 DU       -1.7075563255       -0.7181374869       -0.2833714295
 DU        0.3383569064       -0.8010287836       -0.0747636855
 DU       -0.1532636520       -0.3494999746        0.9381410812
 DU       -1.2722362738        1.3894030080       -0.9826261676
 DU       -1.3135606398       -1.1244634389       -0.7086367912
 DU       -1.6194559110       -0.5386733041        0.3843469504
 DU       -1.6740791023        1.3618827879        1.4609373962
 DU       -0.8303172349       -0.8141534943       -0.6348173948
 DU        0.8517584241       -0.2940800759       -0.7491056910
 DU        0.1059101805        1.7236399467       -1.0652225433
 DU        0.4225702371        0.1838497148        0.0434308809
 DU        0.3761957515       -1.7184113089       -0.0164841107
 DU       -0.2763995553       -1.4229876361       -1.6255991077
 DU        0.0473698710        0.2024258919       -1.1237031939
 DU        0.5313595451        0.4860317698        0.0439826023
 DU       -1.6556102527        1.3503384407        0.0796802001
 DU       -0.4355850974        1.1484594544        0.0736608829
 DU       -1.2460898955        1.2348958002       -0.0640317653
 DU       -0.5979489733       -1.2038312860       -0.7015609319
 DU        0.0043507068       -0.3450709624       -1.3747967764
 DU        0.7296632996       -0.4192498474        1.2481545142
 DU        0.6673154546        0.4615130510        1.3619532271
 DU       -1.6130960510       -0.5158266129        0.9254915521
 DU       -0.6516483853       -0.2869697221       -0.3696085384
 DU        0.5263311975        0.6124207838        1.0702656764
  65 Stillinger-Weber Si atoms
In run   1 temperature=      0.1600 step size and angular threshold=      0.3600      0.0000 all fixed
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Periodic boundary conditions, box lengths:       5.1840000      5.1840000      5.1840000
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     6
Maximum 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  1000 final quenches  1000
Run   1:   2000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -128.0000000000 
io1> GMIN will stop on finding a minimum within     0.3000000000E-02 of a target or any value below
CSMinit> Set up guide symmetry for point group C3 order=     3
main> point group order=       3
symmetry operation        1
     1.000000000         0.000000000         0.000000000    
     0.000000000         1.000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        2
   -0.5000000000       -0.8660254038         0.000000000    
    0.8660254038       -0.5000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        3
   -0.5000000000        0.8660254038         0.000000000    
   -0.8660254038       -0.5000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
mc> Calculating initial energy
mc> calling guidesymopt
guidesymopt> initial guidesym value for identity orientation=    -59.49545655    
guidesymopt> after optimisation from best principal orientation guidesym value=    -61.14329989    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -61.58000541     iterations=    12 aa    -0.761069        -2.16740        0.518346    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -61.58000541     iterations=    19 aa    -0.310203        -2.33167        0.723731    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -61.14329989     iterations=    19 aa     -1.18177       -0.442295        -1.16865    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -60.32264553     iterations=    11 aa      1.15408        0.225701E-01     1.48852    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -60.76788679     iterations=    19 aa     -1.88335        -2.42384        -1.79923    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -61.58000541     iterations=    10 aa     -2.39475        0.599838       -0.994426    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -60.86512599     iterations=     8 aa      1.63339        0.480094        -1.88240    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -61.14609373     iterations=     9 aa     -1.13421       -0.276267        -1.70320    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -61.58000541     iterations=    17 aa     -1.22210        0.914669         3.11709    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -60.53978149     iterations=    19 aa     -1.95721        0.767110         1.84014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -60.76788679     iterations=    10 aa      1.53895        -1.36837       -0.583051    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -60.60223694     iterations=    10 aa     -1.06916        0.852437       -0.342292    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -61.58000541     iterations=    12 aa    -0.714473        -2.18844        0.541008    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -60.86512599     iterations=    14 aa     -1.99832       -0.605441        -1.60000    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -60.86512599     iterations=    10 aa    -0.426703         1.35985        0.689887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -61.14329989     iterations=    11 aa     0.649046        -1.22790         1.78097    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -60.32264553     iterations=    12 aa     -2.23470        0.118679        0.874042    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -61.58000541     iterations=    12 aa      1.86069        -2.10963         1.35422    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -60.87381954     iterations=    10 aa      2.76862        -1.09435       -0.998762    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -60.32264553     iterations=    11 aa     -2.25013        -1.04798         1.34070    
guidesymopt> BEST orientation guidesym value     -61.58000541     for aa    -0.7144729790        -2.188438996        0.5410081841     acc/rej=     6    14
mc> initial energy=     6054.758431    
guidesymcheck> called for configuration with energy=     6054.758431     RMS=     0.000000000    
guidesymcheck> mean and sd:         0.2299692271        0.1911045966 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        0.9713747782        0.9713747782       91.3508187544
guidesymcheck> mean and sd:         0.2144847880        0.1641536798 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        0.9297959069        1.1355958722       44.5423266195
mc> calling initial quench
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=    -120.0588930        0.1000000000E+11
 Qu          0 E=    -120.058892981848     steps=  196 RMS= 0.77454E-02 Markov E=    -120.058892981848     t=        0.1
 mc> Starting run of    2000000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
guidesymopt> initial guidesym value for identity orientation=    -31.01656245    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.41714963    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -31.80201449     iterations=    26 aa     -2.18530        0.865274        0.365708    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -31.35549981     iterations=    33 aa    -0.250509E-01    -2.47295       -0.945167    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -31.66671263     iterations=    11 aa      2.30459       -0.142030       -0.877526    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -31.43244624     iterations=    14 aa      1.56960         1.77102        0.362688    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -31.35549981     iterations=    17 aa    -0.252027        0.907043        -1.25667    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -31.35549981     iterations=    14 aa      1.47284         2.52394         1.36096    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -31.41714963     iterations=     8 aa      2.85180        0.844322       -0.182400E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -31.22942403     iterations=    12 aa      1.59520         1.02954        -1.38975    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -31.77974780     iterations=     8 aa      1.29670       -0.195217        -2.20813    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -31.18035118     iterations=    11 aa    -0.125865E-01   -0.799785         1.07782    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -31.02624870     iterations=    15 aa     -1.51199       -0.848352        -2.08205    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -31.41714963     iterations=    10 aa    -0.973374E-01    -3.19440       -0.248486    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -31.47964124     iterations=    12 aa     0.366916         1.24848        -1.75154    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -31.80201449     iterations=    15 aa    -0.668879E-02   -0.918410        -1.56613    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -31.22633002     iterations=    15 aa     0.355977        -2.11959       -0.309576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -31.20204868     iterations=    14 aa     0.801684        -1.67935        -1.45673    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -31.22168555     iterations=     9 aa     0.574958         1.42081        -2.49045    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -31.43244624     iterations=     9 aa      1.63547        -2.25807        -1.17260    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.85532654     iterations=    17 aa     -1.10384       -0.670934        0.570998    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -31.21106480     iterations=    15 aa     -1.06983         1.95066        -1.62426    
guidesymopt> BEST orientation guidesym value     -31.80201449     for aa     -2.185304782        0.8652742760        0.3657081114     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0588930     RMS=    0.7745361873E-02
guidesymcheck> mean and sd:         0.3957223088        0.2835708215 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      27        1.5994212611        1.5994212611       -3.2072445191
guidesymcheck> mean and sd:         0.3854987894        0.2730777516 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.3868751357        1.5695946334       -3.2510556495
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -119.7461561        0.1000000000E+11
 Qu          1 E=    -119.746156086113     steps=  108 RMS= 0.66117E-02 Markov E=    -120.058892981848     t=        0.2
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=    -120.2512636        -120.0588930    
 Qu          2 E=    -120.251263570825     steps=  125 RMS= 0.67878E-02 Markov E=    -120.058892981848     t=        0.2
guidesymopt> initial guidesym value for identity orientation=    -30.84506369    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.55356994    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -31.09014013     iterations=     9 aa     0.428341        0.931729        -1.75036    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.94551418     iterations=    13 aa    -0.382307       -0.772379         1.25683    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -31.45888318     iterations=    15 aa     0.638725       -0.728763        0.134503E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -31.48950215     iterations=    20 aa     -1.64799        0.610867         2.92598    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -31.63715672     iterations=     9 aa     -2.19410         1.55857        -1.25044    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -31.51558237     iterations=    20 aa     -1.34919         1.10164         1.12901    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -31.28523346     iterations=     9 aa     0.644236E-01    -2.31666       -0.963273    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -31.63715672     iterations=    14 aa      2.87431        -1.34141         1.39476    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -31.01889512     iterations=    11 aa    -0.121301        0.146042E-01   -0.553318    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -31.55356994     iterations=    13 aa     0.674906       -0.451131        0.285546    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.52062453     iterations=     9 aa      1.55095        0.453032        -1.27130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -31.51558237     iterations=    16 aa      1.70157       -0.599822         1.67359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -31.09566191     iterations=    13 aa      1.46076        -2.03017        0.166459    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -31.48950215     iterations=    18 aa     -2.30103       -0.155454        -1.14391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -31.45888318     iterations=     9 aa      1.00466       -0.233845         1.15415    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -31.40750903     iterations=    16 aa    -0.486049         1.03834       -0.447734    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -31.26556276     iterations=     9 aa     0.676094         1.61520        0.806198    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -31.27104271     iterations=    19 aa    -0.411143         2.23763        0.903463    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -31.51558237     iterations=    14 aa      1.82491       -0.419519         1.82783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.69268472     iterations=     9 aa    -0.145961       -0.734247         2.69541    
guidesymopt> BEST orientation guidesym value     -31.63715672     for aa      2.874309585        -1.341410001         1.394763453     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2512636     RMS=    0.6787844890E-02
guidesymcheck> mean and sd:         0.3909547347        0.3036680149 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.7900288873        1.7900288873       -2.8398617125
guidesymcheck> mean and sd:         0.3846514107        0.2682860592 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.2210723247        1.4281594320       -3.3458902504
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=    -120.4802834        -120.2512636    
 Qu          3 E=    -120.480283397182     steps=   72 RMS= 0.75867E-02 Markov E=    -120.251263570825     t=        0.2
guidesymopt> initial guidesym value for identity orientation=    -30.84995800    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.07483692    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -31.55044955     iterations=     9 aa     -1.96203        0.985234        0.404824    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -31.55044955     iterations=    15 aa    -0.605704         2.13363       -0.536044    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.53554004     iterations=     7 aa      1.36421        0.686538       -0.931868    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -31.07043620     iterations=     9 aa     0.719793         2.55554       -0.433738    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.57724214     iterations=    20 aa     0.532284       -0.192755        -1.23557    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -31.39735267     iterations=    13 aa     0.612410       -0.520653        0.489137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -31.49659651     iterations=    11 aa     -1.19931        0.578198        -2.08152    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -31.23328098     iterations=     8 aa    -0.633517E-01    0.902318       -0.789206    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -31.07483692     iterations=     9 aa    -0.100545        0.128868        -1.75330    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -31.55044955     iterations=    28 aa     -2.31545        0.438627E-01    0.881997    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -31.31234540     iterations=    20 aa      1.95488       -0.450963E-01   -0.762212    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -31.71658670     iterations=    19 aa      2.36648       -0.793405E-01    0.647007    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -31.07483692     iterations=     9 aa      1.86267        -2.41010       -0.168857    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -31.67845443     iterations=     7 aa    -0.134892         1.05891         1.81004    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -31.42953280     iterations=    11 aa    -0.807144       -0.595890       -0.571332    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -31.55044955     iterations=    17 aa     -2.36212       -0.383049         1.05434    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.97460348     iterations=    23 aa     0.916300        0.950798        0.962138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.97460348     iterations=    11 aa    -0.130025         1.70248         2.30864    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -31.67845443     iterations=    11 aa     0.703037        0.582624       -0.399060E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -31.39354886     iterations=    13 aa     -1.38075       -0.434869         2.00544    
guidesymopt> BEST orientation guidesym value     -31.71658670     for aa      2.366479041       -0.7934051978E-01    0.6470066893     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4802834     RMS=    0.7586650792E-02
guidesymcheck> mean and sd:         0.3937564263        0.3110163315 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3303976797        1.3303976797       -3.3241006943
guidesymcheck> mean and sd:         0.3835756463        0.2935153224 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.2838647597        1.3578744614       -2.9466783705
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -119.5017770        0.1000000000E+11
 Qu          4 E=    -119.501776996606     steps=  105 RMS= 0.79008E-02 Markov E=    -120.480283397182     t=        0.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu          5 E=    -120.483198033855     steps=   77 RMS= 0.53825E-02 Markov E=    -120.480283397182     t=        0.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.4730894        -120.2512636    
 Qu          6 E=    -120.473089381617     steps=  110 RMS= 0.75591E-02 Markov E=    -120.483198033855     t=        0.4
guidesymopt> initial guidesym value for identity orientation=    -30.58463007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.25046477    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.61131572     iterations=     9 aa     0.880518         1.63962       -0.243231    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -31.25072094     iterations=    22 aa    -0.808129       -0.677610       -0.839818E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -31.27206534     iterations=    19 aa    -0.485906         2.21620       -0.602360    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -31.73827408     iterations=    12 aa    -0.683398        0.549147       -0.784585E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.61346962     iterations=    11 aa     0.259432        -2.83333        0.378178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -31.45396118     iterations=    11 aa     0.919020       -0.408595E-01    -1.65132    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.66180752     iterations=     8 aa    -0.301931         1.77349        -1.45525    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.94098885     iterations=     7 aa     -1.19865       -0.305484        -1.80622    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.85592017     iterations=    15 aa     0.891786       -0.124239        0.232497    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.87591050     iterations=    10 aa     0.887099       -0.837398        -1.98820    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.62303847     iterations=    17 aa    -0.290920         1.94156        -2.14534    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -31.45396118     iterations=     8 aa     0.654923        0.486744       -0.370576    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.85592017     iterations=     6 aa     0.211991        -1.07885        -2.04704    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.87591050     iterations=     7 aa     0.492473        0.981039         1.37457    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -31.73827408     iterations=    20 aa      1.90383         1.98335         1.27746    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.76463815     iterations=     6 aa      1.70013        0.445765        -1.82740    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -31.45396118     iterations=    10 aa     0.408985        -2.47423        0.842818    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -31.44677689     iterations=    11 aa     0.361798        -1.98382       -0.708131    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.73892998     iterations=    10 aa     -1.30213        -1.42218        -1.94074    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.55363848     iterations=     9 aa      1.42132         1.19628        0.478069    
guidesymopt> BEST orientation guidesym value     -31.73827408     for aa      1.903833329         1.983349030         1.277461496     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4730894     RMS=    0.7559058249E-02
guidesymcheck> mean and sd:         0.4231223359        0.3543957080 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5115413362        1.5115413362       -3.3731784180
guidesymcheck> mean and sd:         0.4027904783        0.3097581337 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu          7 E=    -120.483854169123     steps=   72 RMS= 0.73966E-02 Markov E=    -120.473089381617     t=        0.4
guidesymopt> initial guidesym value for identity orientation=    -30.62164755    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.20009743    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -32.08925421     iterations=    19 aa      1.22810        -1.91528       -0.390621    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -31.24276162     iterations=     9 aa     0.219611        0.663200        -1.52289    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.80075955     iterations=    18 aa     -1.66206         1.45628         1.47486    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -32.08925421     iterations=    11 aa    -0.309206        0.897810        -1.12169    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -31.57776544     iterations=    10 aa      1.05138       -0.854442E-01     1.32357    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.64731492     iterations=    10 aa     0.590807E-01   -0.197411        -2.16642    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -31.50352765     iterations=    11 aa    -0.655637         2.23099         1.17725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -31.23530147     iterations=     8 aa      1.93373        -1.67580        0.950744    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.56701225     iterations=    13 aa     0.774105E-01     1.16173       -0.214004    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -31.57266901     iterations=     7 aa     0.872143E-01    -2.44306        0.754539    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -31.50352765     iterations=    10 aa     -1.22322        0.880342        -2.52767    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -31.13052219     iterations=    22 aa    -0.701098         2.32502       -0.993606    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -31.50352765     iterations=    22 aa     -1.25348        0.572084        -2.21471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -31.50352765     iterations=    17 aa     -1.24878        0.663311        -2.31264    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.99368775     iterations=    10 aa    -0.175400        0.353110E-03    0.239516    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.99368775     iterations=    14 aa    -0.114263       -0.188057         2.28666    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.80075955     iterations=    13 aa     0.309139        -1.28060        0.922874    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -31.57776544     iterations=    15 aa      1.08760        0.472621E-01     1.54741    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -31.23530147     iterations=    20 aa     0.541338        0.659214       -0.967478    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.91973878     iterations=    10 aa    -0.194668         1.36435         2.41763    
guidesymopt> BEST orientation guidesym value     -32.08925421     for aa      1.228098115        -1.915276617       -0.3906206791     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4838542     RMS=    0.7396638163E-02
guidesymcheck> mean and sd:         0.3891292461        0.3509156744 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.4734111918        1.4734111918       -3.2330854786
      45        1.4885928952        1.4885928952       -3.3194867861
guidesymcheck> suggest replacing atom       45 with missing image for atom       33
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -119.3965830        0.1000000000E+11
guidesymcheck> suggest Qu          8 E=     -119.3965829858 steps=   88 RMS= 0.76423E-02                               t=        0.5
guidesymcheck> suggest replacing atom       33 with missing image for atom       45
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=    -120.4959377        -120.4838542    
guidesymcheck> suggest Qu          9 E=     -120.4959376985 steps=   74 RMS= 0.70037E-02                               t=        0.5
guidesymcheck> mean and sd:         0.3650250499        0.3022163559 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.2907844848        2.3264789583       -3.1099132577
guidesymcheck> new minimum improves the energy from     -120.4838542     to     -120.4959377    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         10 E=    -120.494539195485     steps=   62 RMS= 0.63494E-02 Markov E=    -120.495937698505     t=        0.5
guidesymopt> initial guidesym value for identity orientation=    -30.55096411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.89913938    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.61712178     iterations=     7 aa     0.397209        -1.41930       -0.539311    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -31.58717300     iterations=    17 aa      1.11672        0.211283         1.80977    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -31.89913938     iterations=    13 aa    -0.924290       -0.838500         2.47585    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -31.89913938     iterations=    18 aa     0.831499E-01    -2.41268       -0.939171    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.53623395     iterations=     9 aa     0.874793        -1.81898         2.11177    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.78146644     iterations=     6 aa      1.26762        -2.76153       -0.282961    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -31.09549029     iterations=    20 aa     -2.14567        -2.04896       -0.977764    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -31.89913938     iterations=    10 aa    -0.597645        0.706090       -0.446378    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.69066841     iterations=     9 aa     -2.72272        0.930109       -0.195213    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.53623395     iterations=    12 aa      1.72450       -0.116918        -1.01130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.87519231     iterations=     8 aa      1.07164        -1.12414        -1.76182    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -31.36939780     iterations=    15 aa      1.26062        -2.32473         1.17240    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.66263403     iterations=     9 aa      1.50566       -0.670429        0.402391    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -31.58717300     iterations=     9 aa     0.986901       -0.251970         1.02434    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.72160716     iterations=    11 aa      2.37021        -1.93923        -1.00376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.79141621     iterations=    27 aa     0.160927        -3.37532        0.802718E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -31.89913938     iterations=    16 aa    -0.161292E-01     1.05258        -1.70712    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.69520946     iterations=    16 aa     -1.34148       -0.911645        -1.66758    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.69520946     iterations=    14 aa     -2.28269        0.182832         1.89060    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.79141621     iterations=    14 aa     -2.49872        -2.03988        0.356371    
guidesymopt> BEST orientation guidesym value     -31.89913938     for aa      2.166878382       -0.6151729001        0.3825251894     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4945392     RMS=    0.6349383328E-02
guidesymcheck> mean and sd:         0.3623217661        0.2653912933 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.2499895370        1.2499895370       -3.1476331154
guidesymcheck> mean and sd:         0.3652387943        0.2696649680 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.2499895370        1.4003305796       -3.4895351525
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         11 E=    -120.495170397889     steps=   66 RMS= 0.48732E-02 Markov E=    -120.494539195485     t=        0.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         12 E=    -120.473785766159     steps=   66 RMS= 0.67407E-02 Markov E=    -120.495170397889     t=        0.6
guidesymopt> initial guidesym value for identity orientation=    -30.55768820    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.95421444    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.85394013     iterations=    19 aa     0.941031       -0.758567E-01    0.670184    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.65692203     iterations=    12 aa     -2.53052         1.40909       -0.234517    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.84543317     iterations=    11 aa     0.843163         1.86448       -0.821465E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.85394013     iterations=    23 aa     0.952104       -0.116933E-01    0.796032    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.78739895     iterations=    11 aa     0.381018         1.06719         1.55416    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.74945322     iterations=    16 aa     0.587612         1.26843         1.47255    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -31.82985755     iterations=    15 aa     0.333609         1.12328        -2.25090    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -31.02055444     iterations=    13 aa     -2.40742        0.405837        -1.23787    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -31.30757316     iterations=    11 aa     -1.99836        0.913460        0.416190    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -31.82985755     iterations=     9 aa      1.98335        -1.02683        0.162524    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -31.30757316     iterations=     9 aa     -1.56012         1.50410        0.311393E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -31.32399424     iterations=    10 aa      1.01103       -0.419906        -2.12642    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -31.82985755     iterations=    15 aa      2.33186        0.560999        0.894694    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.77410283     iterations=    11 aa    -0.971308E-01    0.210157        -2.24208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.63562084     iterations=    15 aa     0.971470         1.47597       -0.914612    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.74637012     iterations=     9 aa    -0.318662         1.68648       -0.641123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -31.13614066     iterations=    17 aa      2.36048        -1.01796        0.510485    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.63562084     iterations=    14 aa     0.457944         1.63864       -0.459737    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.65692203     iterations=    13 aa      2.36135        -2.31464        0.361986    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -31.13614066     iterations=    21 aa     0.314956        0.688668        -1.84531    
guidesymopt> BEST orientation guidesym value     -31.82985755     for aa      2.331861867        0.5609989469        0.8946935477     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4737858     RMS=    0.6740680283E-02
guidesymcheck> mean and sd:         0.3887708787        0.3084369728 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3740430233        0.3054569076 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.6766217171        2.8399382196       -2.7721797955
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=    -120.8638094        -120.4959377    
 Qu         13 E=    -120.863809412808     steps=  170 RMS= 0.57951E-02 Markov E=    -120.473785766159     t=        0.6
guidesymopt> initial guidesym value for identity orientation=    -29.70435687    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.55300731    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.78871981     iterations=     8 aa     -2.12873       -0.979492        -1.43445    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.05525305     iterations=    10 aa     -1.04946        0.472549         1.02276    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.93069829     iterations=    20 aa    -0.420622E-01     2.15762        0.280470    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.83048763     iterations=    10 aa    -0.897081E-01     1.95656       -0.892094E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.14389921     iterations=     7 aa    -0.861330        0.417661         1.00481    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.90067281     iterations=    13 aa     -2.46436         1.52243        0.388602    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.82951133     iterations=    11 aa      1.90790        0.969295        0.611862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.24314286     iterations=    11 aa      2.01046       -0.522033        -1.24976    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.11952802     iterations=    14 aa     -1.96083        -1.39994         1.86001    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.08648955     iterations=    13 aa     -2.11763        0.613894        0.530861    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -30.82496871     iterations=    12 aa    -0.542038E-01    0.837653         1.42648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.97588053     iterations=     8 aa      1.82021        0.347392E-01    0.581196    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.87308147     iterations=    11 aa     0.684386        0.448738E-01    0.274523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.61507649     iterations=    13 aa     -2.36187        -1.63264        0.755409    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.24797362     iterations=     8 aa     -1.77528        0.529636       -0.731846    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.46112799     iterations=    12 aa      2.28598       -0.962133        -1.32344    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.97588053     iterations=    14 aa     -1.13415        -1.26736         1.98320    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.82951133     iterations=     7 aa      1.85378         1.10278        0.688922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.78871981     iterations=     7 aa    -0.193749         1.14585        0.179689    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.55260919     iterations=     6 aa    -0.828857        -2.51357        -1.25444    
guidesymopt> BEST orientation guidesym value     -30.82496871     for aa    -0.5420375207E-01    0.8376526996         1.426480574     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8638094     RMS=    0.5795071233E-02
guidesymcheck> mean and sd:         0.4409844874        0.3502210046 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5395530740        1.5395530740       -3.2085709336
guidesymcheck> mean and sd:         0.4026935124        0.2915607354 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      15        1.6517242599        1.8625869942       -3.3211664978
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -120.4377199        -120.2512636    
 Qu         14 E=    -120.437719938791     steps=  178 RMS= 0.73390E-02 Markov E=    -120.863809412808     t=        0.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         15 E=    -120.862836959139     steps=   61 RMS= 0.70711E-02 Markov E=    -120.863809412808     t=        0.7
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=    -121.5915043        -120.8638094    
 Qu         16 E=    -121.591504343071     steps=  182 RMS= 0.55533E-02 Markov E=    -120.862836959139     t=        0.8
guidesymopt> initial guidesym value for identity orientation=    -29.94176492    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.04966179    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.04559966     iterations=     9 aa     0.783175       -0.665833        -1.23081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.04559966     iterations=     5 aa     -2.18355       -0.904399E-01    0.854950E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.07695026     iterations=    21 aa     -1.16274        0.704849        0.141687    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -31.43329061     iterations=    11 aa     0.624634        0.488556       -0.358703    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.11694553     iterations=    17 aa     -1.82830        0.319505       -0.216904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.62368173     iterations=     6 aa      1.14499        0.954737         2.62054    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.71033340     iterations=     6 aa    -0.400074        0.931661        -1.10560    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.19742445     iterations=    24 aa    -0.273800       -0.454616E-01   -0.168956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.19742445     iterations=     6 aa     0.488463E-01   -0.399315         2.86022    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.16661659     iterations=    16 aa     0.246171         1.86937       -0.331177    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.11383807     iterations=    10 aa      1.37447         1.27100         2.14979    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -31.04966179     iterations=    17 aa    -0.709392       -0.841054        0.227003    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.19742445     iterations=    26 aa    -0.278116        0.899687E-01    -1.11733    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.96224983     iterations=    12 aa      2.02256       -0.265312       -0.376599    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -31.04966179     iterations=    15 aa     0.513910        -1.28375         2.11426    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.07695026     iterations=    10 aa     0.459098         1.62921        -1.96641    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.62368173     iterations=     7 aa      1.12669         1.03296         2.69309    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -31.04966179     iterations=    16 aa    -0.119454        -1.18499         1.29416    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.92004449     iterations=     8 aa      1.66528       -0.766257         2.24928    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.34768643     iterations=    17 aa      1.38596        -1.59655        0.209845    
guidesymopt> BEST orientation guidesym value     -31.43329061     for aa     0.6246338989        0.4885555975       -0.3587032992     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5915043     RMS=    0.5553286743E-02
guidesymcheck> mean and sd:         0.4001882793        0.4076515689 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.8080245523        1.8080245523       -3.3851055508
      24        2.1649163140        2.1649163140       -3.6556066419
guidesymcheck> suggest replacing atom       24 with missing image for atom       61
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -120.6782368        -120.4959377    
guidesymcheck> suggest Qu         17 E=     -120.6782368321 steps=   88 RMS= 0.79332E-02                               t=        0.9
guidesymcheck> suggest replacing atom       61 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -120.8898638        -120.8638094    
guidesymcheck> suggest Qu         18 E=     -120.8898638113 steps=   72 RMS= 0.54497E-02                               t=        0.9
guidesymcheck> mean and sd:         0.3965451405        0.3852972506 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6558814119        2.4977200458       -3.2663355148
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         19 E=    -120.889795516834     steps=   82 RMS= 0.73995E-02 Markov E=    -121.591504343071     t=        0.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         20 E=    -121.591025836621     steps=   72 RMS= 0.67659E-02 Markov E=    -121.591504343071     t=        0.9
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=    -122.0358851        -121.5915043    
 Qu         21 E=    -122.035885131398     steps=  145 RMS= 0.76605E-02 Markov E=    -121.591025836621     t=        1.0
guidesymopt> initial guidesym value for identity orientation=    -29.32582701    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.44235959    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.42747627     iterations=    11 aa     0.874569       -0.288808        -2.14326    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.67223760     iterations=    10 aa      2.01527       -0.620828         1.97588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.51785804     iterations=     9 aa     -1.35321       -0.703125        0.671344    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.35397493     iterations=    13 aa     -2.21263        0.273283       -0.182606E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.54991956     iterations=     8 aa     -1.29591        0.180010        0.691497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.32233257     iterations=    10 aa    -0.561535        0.754963       -0.782958    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.34217116     iterations=     7 aa      2.31732        0.871960        0.351948    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.80263917     iterations=     6 aa     0.646758        -1.51315        -2.50113    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -30.44235959     iterations=    21 aa      1.92927         1.15026       -0.378238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.42747627     iterations=    30 aa     0.839964       -0.456507E-01    -1.65083    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.39395535     iterations=    15 aa     0.209459         1.09784       -0.913668E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.43167601     iterations=     7 aa    -0.753274        -1.16967        -2.20177    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.32233257     iterations=    12 aa    -0.937643        0.805418E-01    0.785846    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.42747627     iterations=    31 aa     -1.78197        -1.60777       -0.764260E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.54991956     iterations=     8 aa    -0.406774        -2.19637        -1.55314    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.52179264     iterations=     8 aa    -0.287482E-01    -2.42089       -0.515233    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.31209488     iterations=    12 aa     0.228182        -1.93008       -0.901274    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.71508571     iterations=     7 aa     -1.10916        -1.60984       -0.652073E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.54296275     iterations=    17 aa      1.90682         2.53100        0.217580    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.92405201     iterations=    22 aa     0.223969       -0.624944         2.10173    
guidesymopt> BEST orientation guidesym value     -30.44235959     for aa     -1.095333006        0.2354713966        -2.004705640     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.0358851     RMS=    0.7660496184E-02
guidesymcheck> mean and sd:         0.4495558469        0.3285201862 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4360209617        0.3004965781 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -121.7288168        -121.5915043    
 Qu         22 E=    -121.728816806874     steps=   83 RMS= 0.67220E-02 Markov E=    -122.035885131398     t=        1.0
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=    -122.1041274        -122.0358851    
 Qu         23 E=    -122.104127369949     steps=   62 RMS= 0.75077E-02 Markov E=    -122.035885131398     t=        1.0
guidesymopt> initial guidesym value for identity orientation=    -29.39605543    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.55105415    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.40849552     iterations=    23 aa    -0.111424        0.855694         1.61968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.51537793     iterations=     9 aa      1.10198        0.721164        -1.54238    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.40849552     iterations=    14 aa     0.878420       -0.738243E-01    -1.75245    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.48395721     iterations=     9 aa     -1.04359         1.28046         1.20300    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.48395721     iterations=     7 aa     -1.11698        -1.29361       -0.958568    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.48395721     iterations=     9 aa     0.587066         1.42579       -0.491367    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.40849552     iterations=     8 aa     0.344941        0.692928        0.503806    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -30.55105415     iterations=     9 aa     -1.06724        0.179633        -1.91247    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.48395721     iterations=    10 aa    -0.111415         1.52275        0.248156    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.55105415     iterations=    14 aa      2.39540        0.667328E-01   -0.875361    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.48395721     iterations=     9 aa    -0.633021         1.44187        0.787171    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.44825374     iterations=    10 aa     -1.25811        0.557170        -2.29541    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.40849552     iterations=    15 aa     -2.43924       -0.410448       -0.623825    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.51963146     iterations=    19 aa     0.862861        0.778540         2.17420    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.33759674     iterations=    13 aa     -2.18611        -1.62159        0.480828    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.51537793     iterations=    10 aa     -2.56338        0.115079        -1.69232    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.34833414     iterations=     8 aa     0.219001        0.121558         2.78900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.22490183     iterations=    16 aa     0.908604E-01    -2.47635        -1.17355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.55683197     iterations=     8 aa     -1.71215        -1.80260        -1.42819    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.51326933     iterations=    13 aa     0.160275         1.56535        -1.75734    
guidesymopt> BEST orientation guidesym value     -30.55105415     for aa      2.395399612        0.6673279077E-01   -0.8753605689     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.1041274     RMS=    0.7507693240E-02
guidesymcheck> mean and sd:         0.4183103576        0.3025630810 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.3714514361        1.3714514361       -3.3978139488
guidesymcheck> mean and sd:         0.4329997277        0.3180095779 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         24 E=    -122.104123078142     steps=   64 RMS= 0.62524E-02 Markov E=    -122.104127369949     t=        1.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         25 E=    -122.104441332795     steps=   55 RMS= 0.63470E-02 Markov E=    -122.104123078142     t=        1.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         26 E=    -122.104100778901     steps=   60 RMS= 0.74547E-02 Markov E=    -122.104441332795     t=        1.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         27 E=    -122.104293403600     steps=   66 RMS= 0.56254E-02 Markov E=    -122.104100778901     t=        1.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         28 E=    -122.104466100789     steps=   47 RMS= 0.70272E-02 Markov E=    -122.104293403600     t=        1.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.0648043        -122.0358851    
 Qu         29 E=    -122.064804295684     steps=   93 RMS= 0.78731E-02 Markov E=    -122.104466100789     t=        1.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.0462280        -122.0358851    
 Qu         30 E=    -122.046228000705     steps=   84 RMS= 0.75025E-02 Markov E=    -122.104466100789     t=        1.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -121.6688302        -121.5915043    
 Qu         31 E=    -121.668830173981     steps=   67 RMS= 0.65142E-02 Markov E=    -122.104466100789     t=        1.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -121.6826080        -121.6688302    
 Qu         32 E=    -121.682607980794     steps=  118 RMS= 0.75879E-02 Markov E=    -122.104466100789     t=        1.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -121.8861070        -121.7288168    
 Qu         33 E=    -121.886107045140     steps=  108 RMS= 0.75470E-02 Markov E=    -122.104466100789     t=        1.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -121.9035078        -121.8861070    
 Qu         34 E=    -121.903507766121     steps=  120 RMS= 0.78023E-02 Markov E=    -122.104466100789     t=        1.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -121.9500215        -121.9035078    
 Qu         35 E=    -121.950021489456     steps=  112 RMS= 0.67698E-02 Markov E=    -122.104466100789     t=        1.4
guidesymopt> initial guidesym value for identity orientation=    -29.23255205    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.41265428    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.63417279     iterations=    16 aa      1.01479        -1.78118       -0.669804E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.56242376     iterations=    11 aa      1.33087        -1.42197       -0.300524    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.38600603     iterations=     9 aa    -0.260593        0.809862         1.95126    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.99674776     iterations=    12 aa     0.555299        -2.29823       -0.832810    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.22663152     iterations=     9 aa    -0.525900         1.42611        0.246895    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.32144380     iterations=     9 aa     0.275734         1.46679         1.26643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.60207042     iterations=    18 aa      2.75108        0.764199       -0.625612E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.30318141     iterations=    12 aa     0.163862        0.376399         2.37091    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -30.41265428     iterations=    15 aa      2.02374        0.713204       -0.690827    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.93919875     iterations=    19 aa     0.146539        -1.09389       -0.974077    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.07762184     iterations=     6 aa      1.04215        -1.03147        -2.72598    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.07762184     iterations=    11 aa     0.160842         1.04291         1.19312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.17920874     iterations=     9 aa     -1.72936       -0.428810        0.190622    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.56242376     iterations=    10 aa    -0.733847        -2.24337        -1.56318    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.46090760     iterations=     5 aa    -0.145749        0.741110        0.505228    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.60207042     iterations=    18 aa    -0.205981        0.380047        -2.96266    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.93919875     iterations=    35 aa     0.647900         2.21287        -1.09872    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.60274668     iterations=    13 aa      1.71221         1.53265       -0.527151    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.07762184     iterations=    11 aa    -0.711117         1.13470         2.43853    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.38600603     iterations=    10 aa      2.34544        -1.83453         1.10925    
guidesymopt> BEST orientation guidesym value     -30.41265428     for aa     0.7875829892        -1.138215507         2.221329330     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.9500215     RMS=    0.6769838762E-02
guidesymcheck> mean and sd:         0.4347018438        0.3182053589 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4438092150        0.3260977218 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.4322665113        2.7761601465       -3.7233761648
      45        1.5063753894        2.5465477713       -3.4327543555
guidesymcheck> suggest replacing atom       45 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         36 E=     -120.7066898097 steps=  107 RMS= 0.76111E-02                               t=        1.5
guidesymcheck> suggest replacing atom       61 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         37 E=     -122.1047350618 steps=  112 RMS= 0.56779E-02                               t=        1.5
guidesymcheck> new minimum improves the energy from     -121.9500215     to     -122.1047351    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.0730799        -122.0648043    
 Qu         38 E=    -122.073079885219     steps=   68 RMS= 0.69112E-02 Markov E=    -122.104735061797     t=        1.5
guidesymopt> initial guidesym value for identity orientation=    -29.36590729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.53900328    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.32937027     iterations=    12 aa     -1.67119       -0.489986        0.506855    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.53900328     iterations=    18 aa     0.547593E-01   -0.983924         1.37869    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.31134791     iterations=     8 aa    -0.283324       -0.453612        -1.43105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.71438927     iterations=    10 aa     0.277979         2.73861        -1.02033    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.18126590     iterations=    11 aa     0.643824        -1.38553         1.74107    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.24181976     iterations=    12 aa      1.93433        -1.03136       -0.766533E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.34270262     iterations=    21 aa     0.722037        0.240577       -0.950044    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.57324529     iterations=    10 aa     0.699413         1.85034         1.69931    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.34270262     iterations=    33 aa     0.725509        -2.53142        0.864171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.84191292     iterations=     6 aa     -1.83409         1.09791        -1.07130    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.24181976     iterations=    13 aa      2.08380       -0.685013        0.117446    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.30593799     iterations=     8 aa     0.479028E-01   -0.163473       -0.613397    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -30.53900328     iterations=     8 aa      1.24885         1.86169        0.106110    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.73369761     iterations=    10 aa      1.77136        0.582492        -1.72569    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.31330570     iterations=    12 aa     0.733702         1.94255        0.366572    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.30541970     iterations=     9 aa      1.50043       -0.954518        -1.36358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.53308824     iterations=    10 aa    -0.100912        0.686636E-01   -0.705915    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.71438927     iterations=    10 aa     0.632850       -0.385247       -0.299077    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.31330570     iterations=    21 aa    -0.980307       -0.530676       -0.747640    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.68009724     iterations=     6 aa     -1.33085       -0.302311         1.24923    
guidesymopt> BEST orientation guidesym value     -30.53900328     for aa      1.248845696         1.861693506        0.1061102078     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0730799     RMS=    0.6911173546E-02
guidesymcheck> mean and sd:         0.4264937180        0.3266614966 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5426252437        1.5426252437       -3.4287491119
guidesymcheck> mean and sd:         0.4284025990        0.3130431782 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         39 E=    -121.085321505073     steps=   89 RMS= 0.62832E-02 Markov E=    -122.073079885219     t=        1.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -121.7845219        -121.7288168    
 Qu         40 E=    -121.784521902217     steps=   96 RMS= 0.63723E-02 Markov E=    -122.073079885219     t=        1.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.7678099        -121.7288168    
 Qu         41 E=    -121.767809893406     steps=   84 RMS= 0.65704E-02 Markov E=    -122.073079885219     t=        1.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -122.0513070        -122.0462280    
 Qu         42 E=    -122.051307035095     steps=   72 RMS= 0.67300E-02 Markov E=    -122.073079885219     t=        1.7
guidesymopt> initial guidesym value for identity orientation=    -29.31884148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.53217073    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.65391384     iterations=     8 aa    -0.323141        -1.03153        -2.81226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.53339926     iterations=    18 aa     0.782258         1.86202         1.59640    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.24467383     iterations=    12 aa     -2.14244        -1.56587         1.54534    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -30.53217073     iterations=    18 aa    -0.325906       -0.860713        0.586256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.47640710     iterations=     7 aa    -0.589059        -2.97264       -0.133767    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.26225100     iterations=    12 aa    -0.979667       -0.247611         1.19490    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.31625982     iterations=    15 aa     -1.30508        0.504697        -2.23552    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.24467383     iterations=    12 aa      1.00521       -0.428943        0.841361    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.24467383     iterations=    11 aa      1.07641       -0.299067         1.07809    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.53068435     iterations=    14 aa     -1.33379       -0.466919         2.36224    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.24467383     iterations=     9 aa      1.25995        0.503370         2.20523    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.24467383     iterations=    12 aa     -1.95965        0.845156        0.555617    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.24720923     iterations=     8 aa    -0.497337       -0.249489         1.71588    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.53217073     iterations=    13 aa      2.42889       -0.687699E-01   -0.942383    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.87523611     iterations=    12 aa     0.335686E-01     1.50213         2.11037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.28168189     iterations=    25 aa     -2.52729       -0.145280       -0.653529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.47640710     iterations=    15 aa      2.17563         2.31896        0.210322    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.33387949     iterations=    15 aa      2.14509         1.28882         1.86319    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.25122369     iterations=     7 aa     0.887844E-01     1.96770         1.76113    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.62085249     iterations=    18 aa     -1.84746       -0.707469        -2.17445    
guidesymopt> BEST orientation guidesym value     -30.53217073     for aa      2.428890815       -0.6876991957E-01   -0.9423833726     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0513070     RMS=    0.6730040493E-02
guidesymcheck> mean and sd:         0.4238619836        0.3291333062 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.6571860187        1.6571860187       -3.4768975638
guidesymcheck> mean and sd:         0.4306494132        0.3156893009 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         43 E=    -122.073989117609     steps=   65 RMS= 0.47046E-02 Markov E=    -122.051307035095     t=        1.7
guidesymopt> initial guidesym value for identity orientation=    -29.36791097    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.53850502    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.31331374     iterations=     8 aa     0.138106         2.34553        -2.00209    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.83541543     iterations=    13 aa     -1.21662         2.11240        -1.58963    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.30393111     iterations=    13 aa     0.605850        0.409853       -0.404104    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.36874654     iterations=    20 aa      1.95570        0.825800       -0.443338    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.25719919     iterations=    11 aa     -1.54245        0.553724        -1.04418    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.33898849     iterations=     9 aa      1.46779         2.21289       -0.652182    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.25719919     iterations=    12 aa      1.08185        -1.73914        -1.93333    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.33898849     iterations=    16 aa     -2.29271         1.29377        0.604752    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.24038757     iterations=    10 aa      1.23523        0.952273         2.64844    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.66957909     iterations=     9 aa     0.203970         2.75611        -1.00567    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.70024830     iterations=     8 aa      1.23724        0.459527        -1.12934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.36874654     iterations=    14 aa     -1.19043        0.674582        -2.26584    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.57168858     iterations=     9 aa      2.40749       -0.190864E-01    0.970941    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.45258205     iterations=    14 aa     0.614030E-01     1.35880       -0.890737E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.30393111     iterations=    12 aa     -1.63252        -1.78029        0.205696E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -30.53850502     iterations=    16 aa     -1.06263        0.892555        -2.84982    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.24038757     iterations=    18 aa      3.05045        0.805834        -1.68138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.61818980     iterations=     9 aa      1.85758        -1.05799        0.603473    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -30.53850502     iterations=    16 aa    -0.916070         2.31974         1.05880    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.23746854     iterations=    14 aa     0.583187        -2.30826       -0.944143    
guidesymopt> BEST orientation guidesym value     -30.53850502     for aa    -0.9160700847         2.319737279         1.058803422     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0739891     RMS=    0.4704619186E-02
guidesymcheck> mean and sd:         0.4288485965        0.3233912106 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.4725496741        1.4725496741       -3.4342398581
guidesymcheck> mean and sd:         0.4357413201        0.3202462190 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
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=    -122.2188063        -122.1047351    
 Qu         44 E=    -122.218806319699     steps=  102 RMS= 0.72198E-02 Markov E=    -122.073989117609     t=        1.7
guidesymopt> initial guidesym value for identity orientation=    -29.22808026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.48718470    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -29.85594002     iterations=    14 aa    -0.698317        0.691823        0.186322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.08829998     iterations=     8 aa      1.33403        -1.70176        0.588615    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.66267437     iterations=     7 aa     0.725142         1.04566         1.14687    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -30.25260823     iterations=    15 aa     -2.19990        -1.41736         1.55129    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.25260823     iterations=    12 aa     0.559184         2.19869        -1.07391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.04510739     iterations=     9 aa    -0.173775         1.14423         1.78274    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.56067879     iterations=    13 aa    -0.556769         1.74679        -2.71181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.04510739     iterations=    18 aa      1.40091        -2.22224         1.39930    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.15023076     iterations=    10 aa    -0.411287        -2.48328        0.525285    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.49980634     iterations=     7 aa     -2.39288        0.695181        0.414995E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.38878386     iterations=     7 aa     -1.67995        0.309276E-01    0.108589    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.57497795     iterations=    10 aa    -0.475212        -1.52826       -0.250475    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -30.25260823     iterations=     8 aa      1.04445       -0.408832        0.948940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.46768612     iterations=    13 aa     -1.74775       -0.365404        -2.46108    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.85594002     iterations=    20 aa      2.32484         1.16360         1.35418    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -30.25260823     iterations=    23 aa      1.38526         2.03757        -1.40013    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.25260823     iterations=    21 aa     0.708720E-01    -1.13521        -1.08967    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.19826072     iterations=    23 aa      2.16302        0.733722       -0.585672    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.50105084     iterations=    14 aa     -2.01304        -1.00625        -1.12982    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -30.25260823     iterations=    13 aa    -0.535422E-01    -1.16203        -1.28140    
guidesymopt> BEST orientation guidesym value     -30.25260823     for aa     0.7087198163E-01    -1.135206446        -1.089670618     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -122.2188063     RMS=    0.7219841049E-02
guidesymcheck> mean and sd:         0.4226197454        0.3015680527 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.5681973855        1.5681973855       -3.9116533546
guidesymcheck> mean and sd:         0.4069527900        0.2883750567 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.5151531834        2.0181135461       -3.6085058880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         45 E=    -120.765297042545     steps=  131 RMS= 0.63607E-02 Markov E=    -122.218806319699     t=        1.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         46 E=    -120.999879109966     steps=  127 RMS= 0.65220E-02 Markov E=    -122.218806319699     t=        1.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.1677309        -122.1047351    
 Qu         47 E=    -122.167730886185     steps=   91 RMS= 0.77865E-02 Markov E=    -122.218806319699     t=        1.9
guidesymopt> initial guidesym value for identity orientation=    -29.34432243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.61773022    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.37502011     iterations=    15 aa     0.176083         2.31034        0.691739    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.19528586     iterations=     9 aa    -0.873993E-02    0.790370         1.47834    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.00663567     iterations=    21 aa      1.33631        -1.69888       -0.295879E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.59449915     iterations=     7 aa     0.138356        -3.02537       -0.452519    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.37502011     iterations=    10 aa     -2.07589         1.88556         1.38819    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.63803938     iterations=    12 aa      1.15442       -0.655869        -1.45471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.44782996     iterations=     8 aa      2.50934       -0.600504         1.60175    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.18100341     iterations=    12 aa      2.30730        0.798848E-01    0.462293    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.46371710     iterations=     8 aa      1.23002       -0.460720        0.429535    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.39302599     iterations=    15 aa      1.12059       -0.313356         1.13186    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.37502011     iterations=    22 aa    -0.307124       -0.890332        0.725437    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -30.39302599     iterations=     7 aa     0.343041         2.18087       -0.982989    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.61773022     iterations=     7 aa    -0.148353        -3.12564       -0.221769    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.55999883     iterations=     8 aa      1.30807         1.58261        -1.10595    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -30.40038833     iterations=    17 aa      1.32890         1.60258        0.157919    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.61377660     iterations=    17 aa    -0.373241E-01     1.53581        0.239401    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.88142867     iterations=    15 aa      1.73162        0.414212        0.658759    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.00902878     iterations=    11 aa      1.10103        -1.31749         2.12746    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.00663567     iterations=    14 aa    -0.571895        -2.29655        -1.01695    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.39302599     iterations=    10 aa      1.29571        0.236876         1.91564    
guidesymopt> BEST orientation guidesym value     -30.40038833     for aa      1.328903869         1.602577253        0.1579189119     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.1677309     RMS=    0.7786517054E-02
guidesymcheck> mean and sd:         0.4634749909        0.3510580956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8192170950        1.8192170950       -3.3758127988
guidesymcheck> mean and sd:         0.4588564283        0.3778053158 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.9004666059        3.1780166514       -3.8689924254
      61        2.1227368034        2.5886520228       -3.3339629617
guidesymcheck> suggest replacing atom       61 with missing image for atom       24
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -122.0154493        -121.9500215    
guidesymcheck> suggest Qu         48 E=     -122.0154492578 steps=   61 RMS= 0.67880E-02                               t=        1.9
guidesymcheck> suggest replacing atom       24 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         49 E=     -121.0129803255 steps=   71 RMS= 0.60523E-02                               t=        1.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         50 E=    -121.418919634990     steps=  132 RMS= 0.68086E-02 Markov E=    -122.167730886185     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -122.0868311        -122.0739891    
 Qu         51 E=    -122.086831067237     steps=  107 RMS= 0.78692E-02 Markov E=    -122.167730886185     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         52 E=    -121.453955096136     steps=  103 RMS= 0.71310E-02 Markov E=    -122.167730886185     t=        2.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         53 E=    -121.547813749591     steps=  173 RMS= 0.58820E-02 Markov E=    -122.167730886185     t=        2.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         54 E=    -121.332604184850     steps=   75 RMS= 0.74911E-02 Markov E=    -122.167730886185     t=        2.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -122.1235204        -122.1047351    
 Qu         55 E=    -122.123520363000     steps=  144 RMS= 0.75339E-02 Markov E=    -122.167730886185     t=        2.2
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=    -122.3265470        -122.2188063    
 Qu         56 E=    -122.326547048184     steps=  143 RMS= 0.78570E-02 Markov E=    -122.167730886185     t=        2.2
guidesymopt> initial guidesym value for identity orientation=    -29.65376021    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.04274102    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.64703133     iterations=    10 aa    -0.343828        0.908387        -1.01138    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.49412655     iterations=     8 aa    -0.498293        0.710833       -0.972764E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.49412655     iterations=     9 aa      2.01196        -1.13148        0.411689    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.54019331     iterations=    13 aa      1.34736        -1.78396       -0.558459    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.06565835     iterations=     9 aa    -0.323619       -0.817771E-01    0.902302    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.05822682     iterations=     7 aa    -0.135842        -2.05681       -0.794590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.05822682     iterations=     9 aa      1.34731        0.984669        -2.50995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.06565835     iterations=     9 aa    -0.148561        0.346719        -1.89761    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.86300350     iterations=     7 aa      1.36449        0.710438        -1.36085    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.54019331     iterations=    14 aa      1.37480         2.32208         1.40088    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.94356426     iterations=    11 aa    -0.819049       -0.643845       -0.121977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.07419475     iterations=     9 aa     -1.00554        -1.66193       -0.193198E-03
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.80069793     iterations=    14 aa    -0.860767        -1.04869        -1.25861    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.68111237     iterations=    12 aa    -0.983823         1.37300       -0.584929    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -31.04274102     iterations=    18 aa     -1.11344         1.84409       -0.261892    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.74391445     iterations=     6 aa     -1.47433        -1.04270         2.26829    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.88854355     iterations=    11 aa     -2.18955        0.459450       -0.128507    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.54019331     iterations=     7 aa    -0.981076       -0.462041         1.58084    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.76738319     iterations=    17 aa      2.47689       -0.422291         1.60070    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.68111237     iterations=    11 aa     -1.56995        -1.32324         1.79693    
guidesymopt> BEST orientation guidesym value     -31.04274102     for aa    -0.2460721582        -1.137904471        -1.773214940     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -122.3265470     RMS=    0.7857009825E-02
guidesymcheck> mean and sd:         0.3742733938        0.2888324055 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      10        1.2773106299        1.2773106299       -3.5997850297
      26        1.4372777608        1.4372777608       -3.1859615598
guidesymcheck> suggest replacing atom       26 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         57 E=     -121.8410021117 steps=   85 RMS= 0.71933E-02                               t=        2.3
guidesymcheck> suggest replacing atom       10 with missing image for atom       26
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.2674798        -122.2188063    
guidesymcheck> suggest Qu         58 E=     -122.2674797952 steps=  109 RMS= 0.70084E-02                               t=        2.3
guidesymcheck> mean and sd:         0.3621380725        0.2427500964 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
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=    -122.6295729        -122.3265470    
 Qu         59 E=    -122.629572925723     steps=  118 RMS= 0.57720E-02 Markov E=    -122.326547048184     t=        2.4
guidesymopt> initial guidesym value for identity orientation=    -29.34873795    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.26169451    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -31.26169451     iterations=     8 aa     0.481889       -0.829728       -0.495982    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.70637909     iterations=    24 aa    -0.769676        -2.10127        0.590142    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -31.06220243     iterations=    12 aa    -0.439620       -0.936697        0.699118    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.10703153     iterations=    11 aa    -0.184387        -1.56174       -0.207076E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.10703153     iterations=    17 aa      1.51646        0.907152        -1.41622    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.84520712     iterations=     7 aa    -0.136867        -1.08010        0.909050    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -31.26169451     iterations=     9 aa     0.573978E-01     2.34681       -0.880692    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.84520712     iterations=     7 aa     -2.15601         1.63259         1.56057    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -31.06220243     iterations=     9 aa      2.29502       -0.369054        -1.01456    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.84520712     iterations=     7 aa     0.762772        -1.09825         2.18809    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -31.26169451     iterations=    14 aa      2.56138         1.57812        -1.49953    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.49410864     iterations=     9 aa     0.649355E-01    0.968100E-01     1.14978    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.26423629     iterations=    12 aa    -0.279014        0.840598         1.35497    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.70637909     iterations=    10 aa     -2.24445         1.04934        -1.17688    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.70637909     iterations=     7 aa      1.04687       -0.169728E-01    -1.29937    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.84520712     iterations=    18 aa     0.513243         2.06604        0.461867    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.97316475     iterations=     8 aa     0.820798         1.19185        0.600792    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.70637909     iterations=    19 aa    -0.771123         1.14724         2.61931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.26423629     iterations=     7 aa     -1.08722        0.527139         2.79761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.44444527     iterations=     8 aa     0.363423        0.500437        0.155762    
guidesymopt> BEST orientation guidesym value     -31.26169451     for aa     0.8538894664E-03    -1.048766917        -1.456631108     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.6295729     RMS=    0.5771955633E-02
guidesymcheck> mean and sd:         0.3414852915        0.2300407163 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3369230775        0.2225801456 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.4109759        -122.3265470    
 Qu         60 E=    -122.410975937724     steps=   75 RMS= 0.72566E-02 Markov E=    -122.629572925723     t=        2.4
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         61 E=    -122.628687866803     steps=  118 RMS= 0.79580E-02 Markov E=    -122.629572925723     t=        2.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.5054369        -122.4109759    
 Qu         62 E=    -122.505436902905     steps=   72 RMS= 0.74315E-02 Markov E=    -122.629572925723     t=        2.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         63 E=    -122.629643304934     steps=   63 RMS= 0.76221E-02 Markov E=    -122.629572925723     t=        2.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         64 E=    -121.794225229768     steps=   87 RMS= 0.67188E-02 Markov E=    -122.629643304934     t=        2.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         65 E=    -121.786670240201     steps=   86 RMS= 0.71938E-02 Markov E=    -122.629643304934     t=        2.5
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=    -122.6896997        -122.6296433    
 Qu         66 E=    -122.689699683602     steps=  105 RMS= 0.73560E-02 Markov E=    -122.629643304934     t=        2.6
guidesymopt> initial guidesym value for identity orientation=    -29.47060897    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.60576149    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.08260086     iterations=    11 aa      1.72035         1.07264        -1.61544    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.32490495     iterations=     8 aa      1.79884         1.93439        0.732043E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.70906543     iterations=    14 aa     0.669183        -1.94158        0.306313    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.91322865     iterations=     7 aa      1.79817        0.136144        0.660166    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.70813680     iterations=    16 aa    -0.896446       -0.641675         2.25608    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.08260086     iterations=     9 aa     0.798152        -1.24265        0.716432    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.06270876     iterations=    11 aa    -0.565495        -1.43095       -0.448488    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.61210906     iterations=    12 aa    -0.645838       -0.777475        0.227429    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.51561054     iterations=    12 aa     -1.37804         1.84114        -1.05009    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.32490495     iterations=     7 aa     -1.63598         2.49215        0.757756    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.54542359     iterations=     8 aa     0.592018       -0.755198        -1.63455    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.71001924     iterations=    12 aa      1.95272       -0.989570E-01     1.23350    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -30.70813680     iterations=    14 aa     0.172865         1.04899        -2.09609    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.08260086     iterations=     9 aa    -0.531710        -1.39061       -0.813293    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.87887645     iterations=    12 aa     -2.22955       -0.108248         1.46758    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.83672139     iterations=     7 aa     0.407744         2.40754       -0.557920    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.70906543     iterations=    10 aa    -0.859347        0.827516         1.27700    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.17351682     iterations=     8 aa     -2.45017       -0.696087       -0.563640    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.27655038     iterations=    10 aa    -0.806771        -1.67796        0.185057    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.32490495     iterations=     8 aa     0.580059E-01     2.75699        0.524837    
guidesymopt> BEST orientation guidesym value     -30.70813680     for aa    -0.8964457003       -0.6416749490         2.256079775     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.6896997     RMS=    0.7355983735E-02
guidesymcheck> mean and sd:         0.4358055841        0.4318226379 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      22        1.7497495950        1.7497495950       -3.1489139204
      13        1.8613977955        1.8613977955       -3.6894293208
      38        1.9161158244        1.9161158244       -2.9748875432
guidesymcheck> suggest replacing atom       38 with missing image for atom       22
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -122.2946703        -122.2674798    
guidesymcheck> suggest Qu         67 E=     -122.2946703147 steps=   64 RMS= 0.74916E-02                               t=        2.6
guidesymcheck> suggest replacing atom       22 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         68 E=     -121.8129071893 steps=   56 RMS= 0.47731E-02                               t=        2.6
guidesymcheck> mean and sd:         0.4600874607        0.4271523788 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         69 E=    -121.842752130283     steps=  103 RMS= 0.60983E-02 Markov E=    -122.689699683602     t=        2.7
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=    -122.7124633        -122.6896997    
 Qu         70 E=    -122.712463304162     steps=   77 RMS= 0.76090E-02 Markov E=    -122.689699683602     t=        2.7
guidesymopt> initial guidesym value for identity orientation=    -29.26682026    
guidesymopt> after optimisation from best principal orientation guidesym value=    -31.02920676    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.48496377     iterations=    11 aa     0.872713        0.310204E-01    -1.52697    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.81773012     iterations=     8 aa     0.969845        0.756451        0.506559    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.23543599     iterations=     9 aa    -0.328896       -0.357158        0.253457    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.65555114     iterations=     8 aa     -1.05908       -0.471914         1.02098    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -31.07685971     iterations=    26 aa    -0.858893        -1.09825        -2.60305    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.55463886     iterations=     8 aa     0.276921        -2.38946         1.01322    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.53131279     iterations=    13 aa      2.32193        -1.01468        -1.57638    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -31.02920676     iterations=     6 aa    -0.818742        0.293834        0.517077    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -31.07685971     iterations=     6 aa      1.52608         2.16671        -1.39401    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.23543599     iterations=    10 aa    -0.513973        0.472532        -2.80343    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.53131279     iterations=     7 aa      1.35295       -0.923966         2.60274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.79236066     iterations=     8 aa     -2.33628       -0.809950        -1.48408    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -31.02920676     iterations=     8 aa    -0.344148        0.835368        -1.04645    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.92163536     iterations=    10 aa      1.22749        -1.57459        -2.32819    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -31.07685971     iterations=    14 aa     -2.25505        -1.15876         1.27930    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.89310967     iterations=    11 aa     0.978308         1.99765        -1.69047    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.62961219     iterations=     9 aa     -1.69557       -0.724415         2.15097    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.92163536     iterations=     7 aa     0.336915         1.49389         1.20024    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.86758177     iterations=     8 aa     -1.82930       -0.603025        -2.13064    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.48496377     iterations=    11 aa     -1.99439        -1.28484       -0.264364    
guidesymopt> BEST orientation guidesym value     -31.07685971     for aa    -0.8588925281        -1.098246946        -2.603050964     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -122.7124633     RMS=    0.7608964326E-02
guidesymcheck> mean and sd:         0.3451789742        0.2740661251 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.1674991329        1.1674991329       -3.3170130559
guidesymcheck> mean and sd:         0.3491320200        0.2875456471 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.5242938309        2.6917929638       -3.3170130559
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         71 E=    -122.711875819466     steps=   79 RMS= 0.77531E-02 Markov E=    -122.712463304162     t=        2.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         72 E=    -122.712624513102     steps=   83 RMS= 0.54584E-02 Markov E=    -122.711875819466     t=        2.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         73 E=    -122.713141541564     steps=   79 RMS= 0.34441E-02 Markov E=    -122.712624513102     t=        2.8
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=    -122.7171652        -122.7131415    
 Qu         74 E=    -122.717165208446     steps=   69 RMS= 0.76300E-02 Markov E=    -122.713141541564     t=        2.8
guidesymopt> initial guidesym value for identity orientation=    -29.30260402    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.78764053    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.60918344     iterations=    12 aa     -1.54871         1.87769         1.44290    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.96431076     iterations=     8 aa      2.22780        -1.97946       -0.424160    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.60918344     iterations=     9 aa    -0.170516        -1.12994        0.771403    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.60948043     iterations=    12 aa      1.32676        0.603456        0.613990    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.94572391     iterations=    12 aa      1.21935         1.68897         2.59555    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.81781121     iterations=     9 aa      2.47427       -0.363663         1.51998    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.60918344     iterations=    10 aa     -1.21621         2.00233         1.31307    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.79029073     iterations=    10 aa     0.647367        -1.62008       -0.296060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.81781121     iterations=    10 aa     -1.33257        0.421357         2.10290    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.60918344     iterations=    12 aa    -0.813998       -0.768861       -0.415008    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -31.10068036     iterations=    18 aa      1.38570        -1.82105       -0.277822    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.80468208     iterations=     7 aa     0.350028         1.33268         2.29235    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.96431076     iterations=     7 aa    -0.322437        0.118280        -1.50488    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.78764053     iterations=    26 aa     0.902162        0.357620       -0.629549    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -31.10068036     iterations=     8 aa      2.34419       -0.158908        0.604450    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -31.18018478     iterations=     9 aa     -1.96400        -1.90392         1.47180    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.60918344     iterations=    10 aa     -1.20991       -0.218111        -1.43607    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -31.10068036     iterations=    13 aa    -0.397329        -2.50303        -1.03281    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.78764053     iterations=    15 aa     0.122949        -2.37496        0.964260    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -31.18018478     iterations=     7 aa      1.09049        0.836093         2.52219    
guidesymopt> BEST orientation guidesym value     -31.18018478     for aa      1.090491210        0.8360931675         2.522191010     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.7171652     RMS=    0.7629958390E-02
guidesymcheck> mean and sd:         0.3452122761        0.2693998767 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.2057428704        1.2057428704       -3.6418611088
guidesymcheck> mean and sd:         0.3446840946        0.2805173132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4559341379        2.4239210797       -3.3540807137
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         75 E=    -122.718214413399     steps=   80 RMS= 0.58254E-02 Markov E=    -122.717165208446     t=        2.8
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=    -122.8337363        -122.7182144    
 Qu         76 E=    -122.833736302679     steps=  123 RMS= 0.66164E-02 Markov E=    -122.718214413399     t=        2.9
guidesymopt> initial guidesym value for identity orientation=    -28.72166611    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.87690038    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.55211558     iterations=    12 aa     -1.33958        -1.10900        0.216088    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.46699747     iterations=    16 aa     -2.05479       -0.124770         2.26191    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.54493697     iterations=    10 aa    -0.633611        0.663518       -0.340300    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.43029553     iterations=    17 aa    -0.705692       -0.869509       -0.268701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.13187864     iterations=    15 aa      1.51803        0.913439         2.10452    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.40562873     iterations=    13 aa    -0.782621         1.86250        -1.78057    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.64304811     iterations=    11 aa      1.47198       -0.360476        -2.20319    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -30.87690038     iterations=     8 aa     -1.71240         1.31973        0.171647    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.54493697     iterations=    17 aa     0.225814         1.10799        -2.09934    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.79714416     iterations=     9 aa      1.77819        -2.38580       -0.504945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.64304811     iterations=     9 aa    -0.933764        -1.73908        0.374888E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.29077146     iterations=    12 aa     -2.11112        0.233733       -0.770561E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.15454421     iterations=    13 aa     -2.44446       -0.760808       -0.579046    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.87690038     iterations=    15 aa    -0.114677         2.27227       -0.800252    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -30.87690038     iterations=     9 aa     -2.34714       -0.438852         1.07077    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.21438130     iterations=     8 aa     0.206006        0.272122       -0.272574    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.53407226     iterations=     8 aa     0.279257        -1.94003        -1.57437    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.97366148     iterations=    18 aa     -1.17582       -0.159617         1.09728    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -30.87690038     iterations=    21 aa    -0.320190         2.22312       -0.702512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.46699747     iterations=    10 aa      1.70672       -0.841253         1.45114    
guidesymopt> BEST orientation guidesym value     -30.87690038     for aa     -2.347140306       -0.4388517625         1.070767641     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.8337363     RMS=    0.6616360353E-02
guidesymcheck> mean and sd:         0.3739811184        0.3254946042 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.4540839791        1.4540839791       -3.1865064468
guidesymcheck> mean and sd:         0.3767105451        0.3350207684 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.6985073375        3.1525913166       -3.1865064468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         77 E=    -122.834743928453     steps=   79 RMS= 0.78937E-02 Markov E=    -122.833736302679     t=        2.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         78 E=    -122.834585889427     steps=   50 RMS= 0.71453E-02 Markov E=    -122.834743928453     t=        2.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         79 E=    -122.834520975165     steps=   97 RMS= 0.52036E-02 Markov E=    -122.834585889427     t=        3.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.7213114        -122.7182144    
 Qu         80 E=    -122.721311371825     steps=   62 RMS= 0.59883E-02 Markov E=    -122.834520975165     t=        3.0
guidesymopt> initial guidesym value for identity orientation=    -29.06487201    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.79388127    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.41833803     iterations=     7 aa    -0.247133        -1.07900         1.09349    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.79388127     iterations=    12 aa      1.13711        0.566911         2.26125    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.26506509     iterations=     9 aa      1.69501         1.14585       -0.540595    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -30.79388127     iterations=    11 aa     0.540561       -0.827089       -0.358692    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.30674034     iterations=    33 aa     0.670559        0.695092        0.160468    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.41833803     iterations=    15 aa      2.07543        0.556510       -0.569650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.72031877     iterations=     8 aa     0.797080        -1.25404        0.699261    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -30.79388127     iterations=     8 aa     -2.23491        0.320806        0.734563    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.56406901     iterations=     6 aa      1.66690        0.902663E-01    0.542602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.41833803     iterations=    13 aa      2.09059        0.515920       -0.592816    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.61228686     iterations=    12 aa     -1.85926         1.85065       -0.102435    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -30.79388127     iterations=    20 aa     -1.94059        0.999299        0.368315    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.41833803     iterations=    11 aa      1.78063         1.11950       -0.215511    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.99834949     iterations=     7 aa      2.68178        0.477794       -0.326529    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.30674034     iterations=    12 aa     -1.74175        -1.30782       -0.822726E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.41833803     iterations=     9 aa     0.200295        -1.20621         1.78004    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.96302919     iterations=    19 aa     0.169024        -2.03795        0.727797    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.61228686     iterations=    12 aa    -0.448874       -0.654477        -2.96936    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.80473943     iterations=    10 aa      1.03603        0.954247        0.302097    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -30.79388127     iterations=    13 aa     0.112317        -1.04756        -1.21940    
guidesymopt> BEST orientation guidesym value     -30.79388127     for aa     0.5405611608       -0.8270892399       -0.3586920916     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -122.7213114     RMS=    0.5988330957E-02
guidesymcheck> mean and sd:         0.3905462843        0.3481273890 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.7780170845        1.7780170845       -3.0006071120
guidesymcheck> mean and sd:         0.3972845606        0.3447628969 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -122.4832347        -122.4109759    
 Qu         81 E=    -122.483234691935     steps=   68 RMS= 0.77163E-02 Markov E=    -122.721311371825     t=        3.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -122.7398224        -122.7213114    
 Qu         82 E=    -122.739822355518     steps=  124 RMS= 0.67703E-02 Markov E=    -122.721311371825     t=        3.1
guidesymopt> initial guidesym value for identity orientation=    -28.78322038    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.09092268    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.45413860     iterations=    16 aa     -1.79032        -2.24979        -1.32046    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.45413860     iterations=    10 aa      1.81353        -1.38230       -0.614744E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.49865912     iterations=     7 aa     0.186800       -0.557245        -1.25780    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -30.63191839     iterations=    12 aa      1.01365       -0.221898        0.993933    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.90200367     iterations=    14 aa      1.73629         2.08672        0.164424    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.18938124     iterations=    14 aa     0.650185        -1.19384         1.84120    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.18938124     iterations=    12 aa     -1.66698         1.77220         1.51238    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.45413860     iterations=    11 aa      1.33001        -1.87798       -0.321689    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.09092268     iterations=    17 aa     0.304445        -2.33577         1.08855    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.63191839     iterations=    15 aa      1.13322        0.474461         2.08104    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.50734314     iterations=    20 aa     0.605424        -1.42533        0.382126    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.27304778     iterations=     7 aa     0.596613        -1.63856       -0.297539    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.16635185     iterations=    13 aa     -1.14037       -0.699298E-01    -1.28977    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.05860317     iterations=     9 aa     -1.51074         1.88127       -0.748912    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.16635185     iterations=    17 aa     0.710187E-01     2.22180        0.892016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.45413860     iterations=    11 aa     0.225732        -2.42477       -0.827542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.90200367     iterations=    10 aa    -0.440104        0.419287        -2.66748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.90200367     iterations=    14 aa    -0.383796       -0.213927       -0.183380    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.34339050     iterations=    15 aa     0.496955E-01     2.90121        0.125822    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.34339050     iterations=     6 aa    -0.252472       -0.118466        -1.52372    
guidesymopt> BEST orientation guidesym value     -30.63191839     for aa      1.133215670        0.4744613806         2.081041771     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.7398224     RMS=    0.6770251493E-02
guidesymcheck> mean and sd:         0.4133398299        0.3733474999 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.6777316343        1.6777316343       -3.1971148241
guidesymcheck> mean and sd:         0.3919203578        0.3290492058 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      24        1.3949331997        1.9234633225       -3.0932076649
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=    -122.9032768        -122.8347439    
 Qu         83 E=    -122.903276780601     steps=   95 RMS= 0.67366E-02 Markov E=    -122.739822355518     t=        3.1
guidesymopt> initial guidesym value for identity orientation=    -28.84805699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.91414302    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.91414302     iterations=    14 aa    -0.980597       -0.951883E-01     1.44640    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.56349853     iterations=    19 aa      1.03429       -0.144907         1.12844    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.91414302     iterations=     8 aa    -0.746990        0.493088        0.186524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.56349853     iterations=     9 aa      1.06166       -0.575544E-01     1.28207    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.28046691     iterations=    14 aa     0.457560        0.916207        0.625910    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.28046691     iterations=    11 aa      1.14450       -0.250876        -1.77023    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.28046691     iterations=     7 aa     0.291967         1.00820        0.955102    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -30.91414302     iterations=    10 aa     0.370046         1.07863        -2.23323    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.17565742     iterations=    11 aa     0.988328         1.79434        0.835790E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.24463277     iterations=     9 aa    -0.515014E-01    -1.42848       -0.288022    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.46383503     iterations=     8 aa     0.560467        0.205138         1.71549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.28046691     iterations=     8 aa     -1.61709        -1.39652       -0.616751E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.33351027     iterations=     6 aa    -0.731674        -2.48107        0.658393    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.91414302     iterations=    12 aa      1.78318        -1.36906        0.308953E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.28046691     iterations=    15 aa     -1.11738        -1.83846        0.303954    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.48171298     iterations=     8 aa    -0.927451         1.09605        0.247556    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.42619550     iterations=     8 aa     0.406189         1.19286        0.438112    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.28046691     iterations=    14 aa     -1.11248        -1.84181        0.307147    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.78641245     iterations=    10 aa     -1.98470        -1.27790       -0.602294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.28046691     iterations=     8 aa     -1.81975         2.13219        -1.53890    
guidesymopt> BEST orientation guidesym value     -30.91414302     for aa      1.783181969        -1.369062374        0.3089533132E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -122.9032768     RMS=    0.6736556049E-02
guidesymcheck> mean and sd:         0.3656341165        0.3175785386 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.6643751325        1.6643751325       -3.6057388516
guidesymcheck> mean and sd:         0.3565968570        0.2951891233 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3801402251        1.4402547400       -3.7017057585
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=    -123.4074775        -122.9032768    
 Qu         84 E=    -123.407477453383     steps=   74 RMS= 0.56985E-02 Markov E=    -122.903276780601     t=        3.2
guidesymopt> initial guidesym value for identity orientation=    -29.01408612    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.77315885    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.41773192     iterations=    11 aa     -1.21045        -1.02384         1.02736    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.43681359     iterations=    15 aa    -0.370000       -0.222534       -0.245423    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.01412601     iterations=     8 aa     -1.00687         1.56664        0.247445    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.34365547     iterations=    12 aa     0.177694        0.140246E-01     2.11594    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.77315885     iterations=    12 aa    -0.366382        -2.41980        -1.01083    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -30.77315885     iterations=    11 aa      2.03554       -0.941381        0.328533    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.43681359     iterations=    13 aa      2.72176       -0.857997       -0.515414    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.17834353     iterations=    11 aa     -2.02421         1.12871       -0.427069    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.62119391     iterations=    11 aa     -2.24966        -1.08330         1.27496    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.61001261     iterations=    15 aa    -0.198689         1.95291        -1.02621    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -30.77315885     iterations=     9 aa      2.29444       -0.262014        0.664035    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.76197786     iterations=    17 aa    -0.418240         1.13452         2.08323    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -30.77315885     iterations=    16 aa      1.54903         2.53691         1.44578    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.62119391     iterations=    12 aa     -1.06095         1.88472       -0.342976    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.04541785     iterations=     8 aa     -1.01955        0.413718         2.76971    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.47663053     iterations=    10 aa      1.40975        0.613013        0.102845E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.77315885     iterations=    16 aa     0.810111        -2.12338       -0.512006    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.43681359     iterations=    14 aa    -0.390073       -0.190011       -0.419044    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -30.77315885     iterations=    10 aa      1.63134        -1.50943       -0.142013E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.29990588     iterations=    11 aa      1.50735        -1.20465        -1.16092    
guidesymopt> BEST orientation guidesym value     -30.77315885     for aa      1.631340996        -1.509430159       -0.1420125678E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -123.4074775     RMS=    0.5698502326E-02
guidesymcheck> mean and sd:         0.3779106063        0.3197139431 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3848150973        0.3182717118 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -123.4030847        -122.9032768    
 Qu         85 E=    -123.403084690582     steps=   62 RMS= 0.78030E-02 Markov E=    -123.407477453383     t=        3.2
guidesymopt> initial guidesym value for identity orientation=    -29.01563931    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.82183778    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.82183778     iterations=     8 aa    -0.501593        0.784162       -0.497694    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.46069019     iterations=     9 aa     0.451106       -0.291415       -0.336150    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.45522234     iterations=    21 aa    -0.499676        0.131789        -1.94950    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.31100324     iterations=    18 aa      1.23053        -2.98974        -1.47240    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -30.46506159     iterations=    15 aa      1.08874       -0.241202E-02     1.36708    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.45522234     iterations=     7 aa     0.114176       -0.515719         2.06767    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.31100324     iterations=    14 aa     -1.06488        0.180602E-01    -1.60141    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.34431173     iterations=    16 aa     -1.49054        0.593940E-01   -0.152771    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.42511267     iterations=     9 aa    -0.861172        -1.47988        0.955530    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.51123539     iterations=    12 aa     -1.45225         1.04519         1.44011    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.36319752     iterations=     9 aa     0.291549        -2.01520         1.55632    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.19059244     iterations=     9 aa     0.862638       -0.211759E-03    0.170929    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.31100324     iterations=    10 aa     -1.12075        0.606457        -2.44043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.18689603     iterations=    11 aa    -0.232522        -1.36495         2.59847    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -30.90550657     iterations=     8 aa      1.11213       -0.275482        -1.84223    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -30.90550657     iterations=    18 aa     -1.89663        -1.08350       -0.288011    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.46506159     iterations=     9 aa     -1.00463         1.92486       -0.389296    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.51123539     iterations=    16 aa      1.94620       -0.473459         1.96622    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.26327286     iterations=     8 aa    -0.589318        -1.93722         1.63207    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.98497307     iterations=    13 aa      1.01064         1.73182        0.957451    
guidesymopt> BEST orientation guidesym value     -30.90550657     for aa      1.112134847       -0.2754816175        -1.842229970     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.4030847     RMS=    0.7803016236E-02
guidesymcheck> mean and sd:         0.3691291536        0.3529715876 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.4747000322        1.4747000322       -3.5515573814
guidesymcheck> mean and sd:         0.3597973115        0.3408874332 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5099805288        1.5187572359       -3.6269334934
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         86 E=    -121.585223077407     steps=   94 RMS= 0.67834E-02 Markov E=    -123.403084690582     t=        3.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         87 E=    -122.483538821655     steps=   68 RMS= 0.63485E-02 Markov E=    -123.403084690582     t=        3.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         88 E=    -123.406990695307     steps=   48 RMS= 0.79548E-02 Markov E=    -123.403084690582     t=        3.3
guidesymopt> initial guidesym value for identity orientation=    -29.06667226    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.82939650    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.37424255     iterations=    11 aa    -0.440382         1.03767        0.370632    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -31.01974273     iterations=    12 aa     0.541423        0.801257        0.350587    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.37639968     iterations=    22 aa      2.31718        0.207608       -0.826599    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.44871142     iterations=     9 aa      2.25694        0.968492E-01     1.94662    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.48580751     iterations=    14 aa     0.359935        0.244161         1.45139    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -31.01974273     iterations=     9 aa     0.521124        0.816518        0.398800    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -31.01974273     iterations=    10 aa     0.166751         1.00807         1.13906    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.42121917     iterations=    14 aa      1.12195        0.142191         1.58534    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.38544835     iterations=    14 aa     -1.00030       -0.725597         1.42974    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.82939650     iterations=    17 aa     -1.04348       -0.221060         1.71006    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.37639968     iterations=    16 aa     -1.08147        0.943854        -2.79425    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.37571415     iterations=     9 aa      2.38167        -2.24914        0.156362E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.46504496     iterations=     8 aa     -1.69876       -0.448384         1.92904    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -31.01974273     iterations=    10 aa     0.986374        0.222150        -1.03747    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.15558832     iterations=     8 aa     0.465541E-01    -2.79548       -0.273033E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.37639968     iterations=    15 aa      1.51335        -2.71378        -1.50245    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.44871142     iterations=     9 aa     -1.55679        0.604494         1.65474    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.82939650     iterations=    19 aa     -1.05015       -0.368681         1.94016    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.42121917     iterations=    13 aa     0.413035       -0.941676       -0.746075    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.42121917     iterations=    13 aa     -1.10412        -1.08506        -2.82445    
guidesymopt> BEST orientation guidesym value     -31.01974273     for aa     0.5414227274        0.8012567716        0.3505874177     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.4069907     RMS=    0.7954774630E-02
guidesymcheck> mean and sd:         0.3443620737        0.3314409781 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.3409593953        1.3409593953       -3.2955408922
      38        1.4072329662        1.4072329662       -3.5604296599
guidesymcheck> suggest replacing atom       38 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         89 E=     -122.4307924129 steps=   44 RMS= 0.62700E-02                               t=        3.3
guidesymcheck> suggest replacing atom       17 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         90 E=     -122.4886046720 steps=   67 RMS= 0.63171E-02                               t=        3.3
guidesymcheck> mean and sd:         0.3373050880        0.3268879814 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4888649200        1.5461811138       -3.3388845706
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         91 E=    -121.921875765065     steps=  111 RMS= 0.66294E-02 Markov E=    -123.406990695307     t=        3.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.8272278        -122.7398224    
 Qu         92 E=    -122.827227797721     steps=  110 RMS= 0.56488E-02 Markov E=    -123.406990695307     t=        3.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         93 E=    -123.407848775884     steps=   75 RMS= 0.77752E-02 Markov E=    -123.406990695307     t=        3.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         94 E=    -123.404496007303     steps=   57 RMS= 0.53863E-02 Markov E=    -123.407848775884     t=        3.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         95 E=    -122.184314996403     steps=   65 RMS= 0.63544E-02 Markov E=    -123.404496007303     t=        3.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         96 E=    -122.611622977192     steps=   89 RMS= 0.68921E-02 Markov E=    -123.404496007303     t=        3.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         97 E=    -123.407036115356     steps=   56 RMS= 0.76272E-02 Markov E=    -123.404496007303     t=        3.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         98 E=    -123.407938377114     steps=   50 RMS= 0.65204E-02 Markov E=    -123.407036115356     t=        3.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -122.8001720        -122.7398224    
 Qu         99 E=    -122.800172005637     steps=   63 RMS= 0.75120E-02 Markov E=    -123.407938377114     t=        3.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        100 E=    -123.408739615002     steps=   60 RMS= 0.42916E-02 Markov E=    -123.407938377114     t=        3.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        101 E=    -123.407918541472     steps=   52 RMS= 0.74954E-02 Markov E=    -123.408739615002     t=        3.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        102 E=    -123.408718448985     steps=  144 RMS= 0.53733E-02 Markov E=    -123.407918541472     t=        3.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -122.8538388        -122.8347439    
 Qu        103 E=    -122.853838818539     steps=   72 RMS= 0.69683E-02 Markov E=    -123.408718448985     t=        3.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        104 E=    -123.408586814443     steps=   54 RMS= 0.61921E-02 Markov E=    -123.408718448985     t=        3.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -123.0491229        -122.9032768    
 Qu        105 E=    -123.049122859096     steps=   58 RMS= 0.68824E-02 Markov E=    -123.408586814443     t=        3.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        106 E=    -123.407604947024     steps=   62 RMS= 0.79611E-02 Markov E=    -123.408586814443     t=        3.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        107 E=    -123.407907987694     steps=   58 RMS= 0.70851E-02 Markov E=    -123.407604947024     t=        3.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        108 E=    -122.681733821173     steps=  140 RMS= 0.74963E-02 Markov E=    -123.407907987694     t=        3.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        109 E=    -123.407623005974     steps=   95 RMS= 0.72146E-02 Markov E=    -123.407907987694     t=        3.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -122.7607447        -122.7398224    
 Qu        110 E=    -122.760744714183     steps=  104 RMS= 0.79869E-02 Markov E=    -123.407623005974     t=        3.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        111 E=    -123.407423473883     steps=   57 RMS= 0.68170E-02 Markov E=    -123.407623005974     t=        3.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        112 E=    -123.407329746272     steps=   66 RMS= 0.77764E-02 Markov E=    -123.407423473883     t=        3.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -122.8677363        -122.8538388    
 Qu        113 E=    -122.867736318768     steps=   53 RMS= 0.61274E-02 Markov E=    -123.407329746272     t=        3.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        114 E=    -122.173472750117     steps=   80 RMS= 0.55413E-02 Markov E=    -123.407329746272     t=        3.9
Acceptance ratio for previous     50 steps=  0.6200  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        115 E=    -123.408483575753     steps=   63 RMS= 0.51123E-02 Markov E=    -123.407329746272     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        116 E=    -123.408392444094     steps=   75 RMS= 0.59651E-02 Markov E=    -123.408483575753     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        117 E=    -123.408498617605     steps=   51 RMS= 0.51605E-02 Markov E=    -123.408392444094     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        118 E=    -123.407667276612     steps=   83 RMS= 0.68397E-02 Markov E=    -123.408498617605     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        119 E=    -122.698413082446     steps=   80 RMS= 0.77853E-02 Markov E=    -123.407667276612     t=        4.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        120 E=    -122.287634991594     steps=   94 RMS= 0.64133E-02 Markov E=    -123.407667276612     t=        4.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        121 E=    -122.192176981351     steps=   63 RMS= 0.54359E-02 Markov E=    -123.407667276612     t=        4.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        122 E=    -123.407924073631     steps=   54 RMS= 0.78743E-02 Markov E=    -123.407667276612     t=        4.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        123 E=    -122.461390341650     steps=   96 RMS= 0.76263E-02 Markov E=    -123.407924073631     t=        4.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        124 E=    -123.407654891983     steps=   66 RMS= 0.65356E-02 Markov E=    -123.407924073631     t=        4.2
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=    -123.5835842        -123.4087396    
 Qu        125 E=    -123.583584205666     steps=   65 RMS= 0.79743E-02 Markov E=    -123.407654891983     t=        4.2
guidesymopt> initial guidesym value for identity orientation=    -28.68358464    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.30787122    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -28.74675333     iterations=     9 aa      3.07454       -0.112220        0.549171    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.05153254     iterations=    21 aa     0.586825       -0.755336         2.84774    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -28.98465014     iterations=     8 aa     -1.39557       -0.859426E-01    0.654201    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.29898118     iterations=    18 aa      1.01067         1.45898        -2.00979    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.89060917     iterations=     9 aa     -1.53498         2.05631         1.39661    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -30.30787122     iterations=    11 aa    -0.213507        0.961408        -1.19297    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.00217980     iterations=    16 aa    -0.859121         2.90031       -0.107865    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -30.48528239     iterations=     8 aa     -2.26143       -0.288775       -0.712626    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.89060917     iterations=    11 aa      2.05278        -1.86385        -1.54794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.89060917     iterations=     8 aa    -0.882805       -0.540420       -0.581255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.15386340     iterations=    11 aa      1.45475       -0.592624E-01    -1.76190    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.77629110     iterations=    10 aa      1.08395        0.347793E-01     1.47758    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.89060917     iterations=    11 aa     -1.00250       -0.356235       -0.957824    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.48528239     iterations=    13 aa     0.903027        -2.33787         1.19545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.30787122     iterations=    17 aa      2.33217        0.825252         1.06375    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.08392945     iterations=     8 aa     -1.17915         1.23401         1.10241    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.17078570     iterations=     7 aa     0.329069         1.72198         1.51136    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.30787122     iterations=    16 aa    -0.673245        0.630117       -0.844154E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.63137121     iterations=     7 aa     0.940843        0.133723        -1.95548    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.00217980     iterations=     5 aa      1.04349         2.90328       -0.193631    
guidesymopt> BEST orientation guidesym value     -30.48528239     for aa     0.9030274227        -2.337872996         1.195445503     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.5835842     RMS=    0.7974321383E-02
guidesymcheck> mean and sd:         0.3917279521        0.3754427414 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7877732478        1.7877732478       -3.5518681487
guidesymcheck> mean and sd:         0.3706615964        0.3271460706 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.3589583921        2.4829691238       -3.2425677803
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -123.4489630        -123.4087396    
 Qu        126 E=    -123.448963020044     steps=  113 RMS= 0.61321E-02 Markov E=    -123.583584205666     t=        4.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        127 E=    -122.607471593601     steps=  150 RMS= 0.74132E-02 Markov E=    -123.583584205666     t=        4.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        128 E=    -123.584776974065     steps=   77 RMS= 0.76495E-02 Markov E=    -123.583584205666     t=        4.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        129 E=    -123.581800827437     steps=   59 RMS= 0.79177E-02 Markov E=    -123.584776974065     t=        4.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -123.4613509        -123.4489630    
 Qu        130 E=    -123.461350897024     steps=   91 RMS= 0.70363E-02 Markov E=    -123.581800827437     t=        4.4
guidesymopt> initial guidesym value for identity orientation=    -28.88477384    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.08551079    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.08551079     iterations=    13 aa      2.32335        0.672489         1.00956    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.64000614     iterations=     8 aa     -1.29692        -1.75850        0.179801    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.92012003     iterations=    15 aa     0.774944         1.95462        0.382256    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.92012003     iterations=     9 aa      2.29340       -0.194082        -1.10917    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.25588742     iterations=    10 aa    -0.303981         1.33783         1.36877    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.14979789     iterations=     7 aa      2.44900        -1.16854       -0.867575    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.70124734     iterations=     9 aa      1.10829        0.351381         1.78694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.15118446     iterations=    12 aa     0.141090        0.886124E-01     2.46947    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.14979789     iterations=    11 aa     0.640801       -0.823291         2.93668    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.92012003     iterations=    12 aa      2.07737        -1.74944        -1.59440    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.25283708     iterations=     7 aa     -1.38626         1.13246         1.24432    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.25283708     iterations=     8 aa      1.87608       -0.412739         1.96491    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -28.83500689     iterations=    13 aa    -0.431969        -1.22502       -0.908569    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.70124734     iterations=    11 aa     0.390849       -0.958726       -0.918456    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -30.64000614     iterations=    14 aa    -0.352294E-01     1.07199         1.51150    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.05053358     iterations=    10 aa     0.227006E-02   -0.557889       -0.742548    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.64000614     iterations=    13 aa      1.04246        0.605297E-01    -1.31756    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -30.64000614     iterations=    16 aa     -2.35467        0.478903        -1.04011    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.08551079     iterations=     9 aa     -1.01097       -0.719629         2.35795    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.25283708     iterations=    18 aa     -1.85383       -0.574504        -1.99940    
guidesymopt> BEST orientation guidesym value     -30.64000614     for aa     -2.354674577        0.4789025822        -1.040107343     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -123.4613509     RMS=    0.7036281653E-02
guidesymcheck> mean and sd:         0.3941757815        0.3914489820 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8296706932        1.8296706932       -3.6001813306
guidesymcheck> mean and sd:         0.3651070070        0.3243464921 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        131 E=    -122.769088560074     steps=   81 RMS= 0.63950E-02 Markov E=    -123.461350897024     t=        4.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        132 E=    -122.773915401918     steps=  116 RMS= 0.57585E-02 Markov E=    -123.461350897024     t=        4.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -123.3687048        -123.0491229    
 Qu        133 E=    -123.368704796594     steps=   78 RMS= 0.59214E-02 Markov E=    -123.461350897024     t=        4.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        134 E=    -123.460203045620     steps=   69 RMS= 0.63209E-02 Markov E=    -123.461350897024     t=        4.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        135 E=    -121.393894570953     steps=   73 RMS= 0.79658E-02 Markov E=    -123.460203045620     t=        4.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -123.0291023        -122.9032768    
 Qu        136 E=    -123.029102280417     steps=  135 RMS= 0.65051E-02 Markov E=    -123.460203045620     t=        4.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        137 E=    -122.673301890157     steps=   63 RMS= 0.71122E-02 Markov E=    -123.460203045620     t=        4.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        138 E=    -122.383628502428     steps=  126 RMS= 0.75744E-02 Markov E=    -123.460203045620     t=        4.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        139 E=    -123.461488411323     steps=   69 RMS= 0.63054E-02 Markov E=    -123.460203045620     t=        4.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        140 E=    -123.460714266429     steps=   56 RMS= 0.74525E-02 Markov E=    -123.461488411323     t=        4.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        141 E=    -123.461388567426     steps=   68 RMS= 0.52746E-02 Markov E=    -123.460714266429     t=        4.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        142 E=    -123.585402911143     steps=   66 RMS= 0.74524E-02 Markov E=    -123.461388567426     t=        4.7
guidesymopt> initial guidesym value for identity orientation=    -28.78815220    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.56597037    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.44862543     iterations=    18 aa     -1.15524         1.88986       -0.344792    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.64748900     iterations=     8 aa     0.305175       -0.835116         2.21116    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.20680317     iterations=    17 aa     -1.14733        -1.52866       -0.122147    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.86959628     iterations=    16 aa     -2.53553       -0.765189        0.537879    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.03728800     iterations=     9 aa    -0.817051       -0.317575         2.80488    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.70329579     iterations=    20 aa      1.11651        -1.92683       -0.485024    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.03334403     iterations=     7 aa     -2.24250       -0.657508        -2.02746    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.35890859     iterations=     8 aa     0.969083       -0.612862        -1.49987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.20680317     iterations=     7 aa     -1.42740        -1.29540       -0.377641    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.56597037     iterations=     9 aa    -0.926823        -2.01091        0.416731    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.03334403     iterations=    18 aa     0.574528        -1.61446        0.138336    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.16471908     iterations=    17 aa    -0.470245         1.58352        0.295273    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.70329579     iterations=    15 aa     -1.00885       -0.659262         2.15755    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.18993664     iterations=     7 aa     -1.58870        0.808934E-01     2.70977    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.16471908     iterations=    14 aa     0.256291E-01    -1.49901       -0.125812    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.08449458     iterations=    12 aa      3.19538       -0.728207        0.179854E-01
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.56597037     iterations=    20 aa     -1.23892        0.969946         2.99916    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.73326062     iterations=    15 aa    -0.434615       -0.534575        -2.14321    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.02286360     iterations=    11 aa    -0.173198        0.492368E-01   -0.123471    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.64748900     iterations=    11 aa    -0.731320        0.844633        -3.02114    
guidesymopt> BEST orientation guidesym value     -30.56597037     for aa     -1.951728876         1.978808830        -1.444146792     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -123.5854029     RMS=    0.7452354211E-02
guidesymcheck> mean and sd:         0.3750278385        0.3465534987 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.8660455079        1.8660455079       -3.5534860150
guidesymcheck> mean and sd:         0.3615190872        0.3109689818 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.3116966624        3.1777421703       -3.5534860150
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        143 E=    -122.647095563347     steps=   84 RMS= 0.50687E-02 Markov E=    -123.585402911143     t=        4.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        144 E=    -123.584067932606     steps=   70 RMS= 0.72607E-02 Markov E=    -123.585402911143     t=        4.8
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=    -123.5926051        -123.5854029    
 Qu        145 E=    -123.592605130148     steps=  116 RMS= 0.69498E-02 Markov E=    -123.584067932606     t=        4.8
guidesymopt> initial guidesym value for identity orientation=    -28.74749363    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.46882453    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.46882453     iterations=    11 aa     -1.15583        -1.87137        0.285062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.15195366     iterations=    15 aa    -0.628100        -1.10045        -1.81357    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.46882453     iterations=    12 aa     -1.48860        -1.60065        0.643777E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.59795052     iterations=     9 aa    -0.659904        0.721649       -0.421947    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.16092799     iterations=    12 aa     0.127637         1.56461        -1.51892    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.00492043     iterations=     7 aa     0.225176        0.520960         2.13583    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -30.46882453     iterations=    12 aa     -2.06739       -0.808621       -0.439574    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.46464053     iterations=    11 aa      1.78778        0.922638       -0.539967    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.17876224     iterations=     9 aa     -1.78192       -0.879491       -0.747710    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.09444480     iterations=     9 aa     -2.04163         1.00692       -0.439649    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.15523361     iterations=    10 aa      2.32060       -0.877170         1.38388    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.91496423     iterations=     9 aa     -1.68234        -2.21765       -0.767432    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.03244781     iterations=    12 aa     -1.71318        0.362721E-02   -0.713382    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.59795052     iterations=    10 aa     -1.04111       -0.909222E-01     1.25915    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.15195366     iterations=     6 aa      1.02678       -0.496109         1.10742    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.15195366     iterations=    10 aa     -1.50797         1.44387        0.372204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.00492043     iterations=     7 aa     -2.53160       -0.911407        0.171568    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.59569854     iterations=     8 aa      1.40042         1.98687        0.196509    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.62335600     iterations=     7 aa    -0.675234        0.205201       -0.442605    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.16092799     iterations=    17 aa    -0.443774         1.37216       -0.888486    
guidesymopt> BEST orientation guidesym value     -30.46882453     for aa     -1.488604645        -1.600651717        0.6437767621E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.5926051     RMS=    0.6949791854E-02
guidesymcheck> mean and sd:         0.3735098259        0.3389392715 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9061449379        1.9061449379       -3.5439215346
guidesymcheck> mean and sd:         0.3634041958        0.3045320370 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.3408366210        1.5363093107       -3.6231452110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        146 E=    -123.585588310163     steps=   74 RMS= 0.59096E-02 Markov E=    -123.592605130148     t=        4.9
guidesymopt> initial guidesym value for identity orientation=    -28.71598437    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.07072438    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -29.13606242     iterations=     9 aa    -0.938090E-01     1.65213       -0.108855    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.03275131     iterations=    10 aa     0.684546E-02     2.32883        0.247437    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -29.50391563     iterations=     8 aa    -0.371463       -0.628943        0.513004    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.01527787     iterations=     9 aa    -0.460277        -1.88363         2.21091    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -29.63434195     iterations=     8 aa      1.60333        -1.45505       -0.181984    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.07072438     iterations=     8 aa     0.888132E-01    0.153717         2.01139    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.38950136     iterations=     8 aa     -1.58112         1.54760       -0.747044E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.05300396     iterations=     8 aa     -1.57745         1.54398        0.532843    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.73929322     iterations=     7 aa     0.451404        -2.75106        -1.02226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -28.66222446     iterations=    19 aa     -1.47041        0.894544E-01     2.15239    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.38950136     iterations=    12 aa      1.02932        0.118724         1.51285    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.86420409     iterations=     5 aa     -1.96593        0.148316E-01    0.977216    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -28.98186703     iterations=     8 aa     0.891390        -2.47062       -0.154104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.50391563     iterations=    10 aa    -0.290305       -0.681601        0.762710    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.10854371     iterations=     8 aa     0.803869        0.873991         1.95532    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.13606242     iterations=    20 aa      2.36577        0.165581        -2.17904    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.17767905     iterations=    15 aa    -0.640546        0.655206        0.298349    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.17767905     iterations=    11 aa     -1.01744        0.112978         1.56221    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.06679982     iterations=     9 aa      1.10532         1.33413         2.13316    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -30.37151112     iterations=    12 aa     -2.34202        0.774414E-01   -0.876843    
guidesymopt> BEST orientation guidesym value     -30.37151112     for aa     -2.342021337        0.7744137252E-01   -0.8768429260     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.5855883     RMS=    0.5909605138E-02
guidesymcheck> mean and sd:         0.3948805470        0.3619205958 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7164272939        1.7164272939       -3.5525193396
guidesymcheck> mean and sd:         0.3870655566        0.3433992994 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        147 E=    -123.584381558291     steps=   69 RMS= 0.76302E-02 Markov E=    -123.585588310163     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        148 E=    -123.583203657121     steps=   59 RMS= 0.70020E-02 Markov E=    -123.584381558291     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -123.3132867        -123.0491229    
 Qu        149 E=    -123.313286707037     steps=   83 RMS= 0.77873E-02 Markov E=    -123.583203657121     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        150 E=    -123.584300462362     steps=   60 RMS= 0.79657E-02 Markov E=    -123.583203657121     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        151 E=    -122.930070420410     steps=   90 RMS= 0.43001E-02 Markov E=    -123.584300462362     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        152 E=    -123.585800823769     steps=   83 RMS= 0.57902E-02 Markov E=    -123.584300462362     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        153 E=    -122.700100593427     steps=   87 RMS= 0.56610E-02 Markov E=    -123.585800823769     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        154 E=    -122.516693643788     steps=   71 RMS= 0.76329E-02 Markov E=    -123.585800823769     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        155 E=    -123.584561184719     steps=   63 RMS= 0.73904E-02 Markov E=    -123.585800823769     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        156 E=    -123.584834912203     steps=   65 RMS= 0.74185E-02 Markov E=    -123.584561184719     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        157 E=    -121.791343892740     steps=  117 RMS= 0.72474E-02 Markov E=    -123.584834912203     t=        5.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        158 E=    -123.584229382502     steps=   53 RMS= 0.71849E-02 Markov E=    -123.584834912203     t=        5.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        159 E=    -123.585577699258     steps=   81 RMS= 0.72330E-02 Markov E=    -123.584229382502     t=        5.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        160 E=    -123.585645616880     steps=   64 RMS= 0.79406E-02 Markov E=    -123.585577699258     t=        5.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -123.5222649        -123.4614884    
 Qu        161 E=    -123.522264916913     steps=   69 RMS= 0.63319E-02 Markov E=    -123.585645616880     t=        5.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -123.2576187        -123.0491229    
 Qu        162 E=    -123.257618691070     steps=   81 RMS= 0.65894E-02 Markov E=    -123.585645616880     t=        5.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        163 E=    -123.586137150802     steps=   63 RMS= 0.68394E-02 Markov E=    -123.585645616880     t=        5.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        164 E=    -123.586068048740     steps=   68 RMS= 0.64068E-02 Markov E=    -123.586137150802     t=        5.3
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        165 E=    -122.779629005956     steps=   84 RMS= 0.70242E-02 Markov E=    -123.586068048740     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        166 E=    -123.585681791062     steps=   69 RMS= 0.68396E-02 Markov E=    -123.586068048740     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        167 E=    -123.585743924625     steps=   66 RMS= 0.72351E-02 Markov E=    -123.585681791062     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        168 E=    -122.511308414693     steps=   72 RMS= 0.70821E-02 Markov E=    -123.585743924625     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        169 E=    -123.586570800547     steps=   74 RMS= 0.51195E-02 Markov E=    -123.585743924625     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -123.2653743        -123.2576187    
 Qu        170 E=    -123.265374302075     steps=   64 RMS= 0.79691E-02 Markov E=    -123.586570800547     t=        5.5
guidesymopt> initial guidesym value for identity orientation=    -28.78166580    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.84369177    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.51727533     iterations=    11 aa     0.554804E-01    -1.14716       -0.847074    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.84369177     iterations=     9 aa     0.185765         1.01977         1.11699    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.51727533     iterations=     8 aa      1.43369        0.823519         2.66809    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.72597420     iterations=    10 aa      1.20589        -1.08208         2.58226    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.51727533     iterations=    16 aa     0.553922       -0.961375       -0.501637E-03
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.72597420     iterations=     6 aa      1.11496        -1.11475         2.50171    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.72775199     iterations=     7 aa     -2.13134         2.10057         1.06362    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.89945783     iterations=     8 aa     0.246713       -0.581836        -1.35045    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.25609907     iterations=    13 aa     0.463338         1.61465        -1.83932    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.16171349     iterations=     8 aa    -0.749236       -0.255344         2.48890    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -30.84369177     iterations=    23 aa    -0.107604         1.10285         1.61605    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.09935466     iterations=     9 aa    -0.992823        -2.91343        0.220467    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.37409926     iterations=    16 aa     0.781952       -0.611299        0.721224E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.24578146     iterations=    23 aa      1.59517         1.05672        -1.60391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.24578146     iterations=     8 aa     0.543594         1.57893       -0.667856    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.09212738     iterations=    18 aa      1.29680        0.445461        0.332840    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.84369177     iterations=     8 aa     -1.59157        -1.46663       -0.411257E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.93176759     iterations=     7 aa     0.926908         2.10070         1.47178    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.16171349     iterations=     9 aa      2.67594         1.08536        0.861895    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.92365734     iterations=     9 aa     -1.18418        -2.86190       -0.214760    
guidesymopt> BEST orientation guidesym value     -30.84369177     for aa     -1.591569643        -1.466632587       -0.4112569810E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.2653743     RMS=    0.7969138019E-02
guidesymcheck> mean and sd:         0.3485662010        0.3126831281 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.5125753872        1.5125753872       -3.5400095979
guidesymcheck> mean and sd:         0.3339282961        0.2800659611 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.1963853564        1.3395514694       -3.7729717465
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -123.2754022        -123.2653743    
 Qu        171 E=    -123.275402178662     steps=   78 RMS= 0.44917E-02 Markov E=    -123.265374302075     t=        5.5
guidesymopt> initial guidesym value for identity orientation=    -28.83209601    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.87074657    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.67840832     iterations=    12 aa     -1.83670         1.02791        0.670097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.16430590     iterations=    15 aa      1.09668       -0.778844       -0.289207    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.31255059     iterations=     8 aa     -1.20683         1.19794         1.06121    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -29.97588026     iterations=     9 aa      2.12210       -0.575545        0.428422    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.20447431     iterations=     8 aa    -0.327504        -1.42357        -2.73850    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -30.93919768     iterations=    10 aa     0.500497        0.852930        0.485261    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -30.93919768     iterations=    10 aa     0.453623        0.884552        0.589348    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.31255059     iterations=    11 aa      1.98858       -0.242615         1.99932    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.97588026     iterations=    12 aa    -0.194564        -2.39899        -1.08097    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.18497114     iterations=     7 aa     -1.94548         1.22308       -0.522146    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.43992036     iterations=    13 aa     0.478187         2.36020        -1.10146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.43992036     iterations=    22 aa     -1.96485        -1.87960         1.45104    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.29513318     iterations=    12 aa     -1.51580       -0.664540         1.81625    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.93919768     iterations=     9 aa     0.599193E-01    -2.31906        0.903373    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.00639892     iterations=     9 aa      1.87099       -0.613706       -0.332087    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.10370868     iterations=     9 aa      1.26429        0.758282        0.148340    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.18246839     iterations=     9 aa      2.30716       -0.917135         1.41900    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.97588026     iterations=    11 aa    -0.801692        0.555212        0.652327E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.67840832     iterations=    11 aa     -1.19454       -0.948866        -2.44435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.97588026     iterations=    12 aa     0.415644         1.19439        -2.27432    
guidesymopt> BEST orientation guidesym value     -30.93919768     for aa     0.4536233098        0.8845522476        0.5893481103     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.2754022     RMS=    0.4491723929E-02
guidesymcheck> mean and sd:         0.3226397866        0.2756846452 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3309868810        0.2994637009 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4479336948        2.0223064104       -3.5227140206
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        172 E=    -123.275549012533     steps=   65 RMS= 0.52143E-02 Markov E=    -123.275402178662     t=        5.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        173 E=    -123.274697980859     steps=   57 RMS= 0.69262E-02 Markov E=    -123.275549012533     t=        5.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        174 E=    -122.136261712486     steps=  162 RMS= 0.68133E-02 Markov E=    -123.274697980859     t=        5.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        175 E=    -123.275268577395     steps=   72 RMS= 0.55001E-02 Markov E=    -123.274697980859     t=        5.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        176 E=    -121.987510918169     steps=   86 RMS= 0.56076E-02 Markov E=    -123.275268577395     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        177 E=    -123.274935891548     steps=   58 RMS= 0.67636E-02 Markov E=    -123.275268577395     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        178 E=    -123.274842524078     steps=   70 RMS= 0.72263E-02 Markov E=    -123.274935891548     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        179 E=    -123.274566526650     steps=   68 RMS= 0.71274E-02 Markov E=    -123.274842524078     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        180 E=    -123.275035019580     steps=   82 RMS= 0.65128E-02 Markov E=    -123.274566526650     t=        5.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        181 E=    -123.274650351972     steps=  120 RMS= 0.67929E-02 Markov E=    -123.275035019580     t=        5.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        182 E=    -122.763141598482     steps=   61 RMS= 0.78247E-02 Markov E=    -123.274650351972     t=        5.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        183 E=    -122.098048262231     steps=  105 RMS= 0.74120E-02 Markov E=    -123.274650351972     t=        5.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        184 E=    -123.274668882007     steps=   53 RMS= 0.64105E-02 Markov E=    -123.274650351972     t=        5.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        185 E=    -123.273958063250     steps=   53 RMS= 0.62043E-02 Markov E=    -123.274668882007     t=        5.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        186 E=    -122.491553859007     steps=  140 RMS= 0.63831E-02 Markov E=    -123.273958063250     t=        5.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        187 E=    -122.337270132023     steps=   64 RMS= 0.61491E-02 Markov E=    -123.273958063250     t=        6.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        188 E=    -122.652544675552     steps=   81 RMS= 0.77690E-02 Markov E=    -123.273958063250     t=        6.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        189 E=    -123.275327567962     steps=   55 RMS= 0.57788E-02 Markov E=    -123.273958063250     t=        6.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        190 E=    -123.368469896969     steps=   86 RMS= 0.72515E-02 Markov E=    -123.275327567962     t=        6.0
guidesymopt> initial guidesym value for identity orientation=    -28.64691698    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.67497834    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.19133951     iterations=    13 aa      1.62604       -0.851119         1.54110    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.84088153     iterations=    10 aa    -0.356424E-01     1.09837         1.52394    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.12877021     iterations=     9 aa      2.06008       -0.214187         1.64983    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.70998062     iterations=    15 aa      1.44005         2.00432        0.159219    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.04111356     iterations=    10 aa      1.00624         1.25721         1.58696    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.20473479     iterations=     7 aa     -1.49499       -0.941672         2.07643    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.72306870     iterations=    15 aa     0.921471         1.84586        0.291521    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.12877021     iterations=    12 aa     0.987643        -1.43878        0.472955    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -30.84088153     iterations=     9 aa    -0.130151         1.11785         1.67248    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.11618816     iterations=    11 aa      1.40422        0.191633        -2.35131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.18343413     iterations=     8 aa     -1.14139        0.959446       -0.876339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.27419555     iterations=    11 aa     0.898162       -0.359756        0.688906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.18343413     iterations=     9 aa      1.52034       -0.839631       -0.505946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.11618816     iterations=     8 aa     0.807667        0.808717        -1.23999    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.11618816     iterations=     9 aa     0.765914        0.834686        -1.16498    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.12877021     iterations=     8 aa     -1.55191        0.500718         1.57407    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.08062206     iterations=     9 aa     -1.63739         1.48488       -0.467739    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.41098408     iterations=     9 aa      1.63171        -1.30217       -0.430388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.48243752     iterations=     8 aa     0.576044        -2.17036       -0.397933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.04111356     iterations=     8 aa    -0.355986         2.15866        -1.78716    
guidesymopt> BEST orientation guidesym value     -30.84088153     for aa    -0.1301507197         1.117849562         1.672482499     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -123.3684699     RMS=    0.7251528840E-02
guidesymcheck> mean and sd:         0.3456750721        0.3448167066 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      32        1.6443942672        1.6443942672       -3.1858522753
guidesymcheck> mean and sd:         0.3344797689        0.3091596605 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        191 E=    -122.756332719406     steps=   73 RMS= 0.73185E-02 Markov E=    -123.368469896969     t=        6.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        192 E=    -123.369589457452     steps=   61 RMS= 0.46752E-02 Markov E=    -123.368469896969     t=        6.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        193 E=    -122.091181994783     steps=   62 RMS= 0.65993E-02 Markov E=    -123.369589457452     t=        6.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -123.3607917        -123.3132867    
 Qu        194 E=    -123.360791650428     steps=   73 RMS= 0.57894E-02 Markov E=    -123.369589457452     t=        6.1
guidesymopt> initial guidesym value for identity orientation=    -28.66091954    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.91511378    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.84363905     iterations=    13 aa    -0.489625       -0.912545        0.365769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.84363905     iterations=    17 aa      1.97593        0.875415       -0.542726    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.40730804     iterations=     9 aa      1.01663        0.102043       -0.311059    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -30.90278216     iterations=    16 aa     0.790504        0.584054       -0.239328    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.09424233     iterations=     5 aa     0.901256       -0.397184E-02    -2.86017    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.91511378     iterations=    17 aa     0.344691         1.12616        -2.19332    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.12859100     iterations=    15 aa     0.287709        -2.05284        0.307572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.16159259     iterations=    16 aa      1.59053         2.85797       -0.687002    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.48892150     iterations=    15 aa    -0.397182         2.00358       -0.421492    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.16159259     iterations=     9 aa      2.93878         1.86890       -0.472642    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.69874433     iterations=    11 aa     0.690219       -0.652433E-01     2.16782    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.91511378     iterations=    18 aa    -0.580122        -2.44852        -1.14620    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -30.90278216     iterations=     6 aa    -0.800966        -2.05317        0.492585    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.91511378     iterations=    12 aa      2.12730       -0.698610        0.380833    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.13845787     iterations=    13 aa     0.340513        -2.07545        -1.73455    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.13845787     iterations=     8 aa     -1.34366       -0.704043         1.04256    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.84363905     iterations=    12 aa      2.26829        0.123192       -0.941698    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -30.90278216     iterations=     9 aa     0.270896        0.989161        0.983096    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -30.90278216     iterations=    11 aa    -0.113498        -2.29032        0.838174    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -30.90278216     iterations=    13 aa     -2.06776         1.70622        -1.42105    
guidesymopt> BEST orientation guidesym value     -30.90278216     for aa    -0.8009662445        -2.053171542        0.4925845902     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -123.3607917     RMS=    0.5789387542E-02
guidesymcheck> mean and sd:         0.3465396456        0.3555550105 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.8101315156        1.8101315156       -3.7599302591
guidesymcheck> mean and sd:         0.3488749239        0.3818445839 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      32        1.7964626794        2.2342380467       -3.1284858109
      61        1.8546151493        2.4376894806       -3.3614559612
guidesymcheck> suggest replacing atom       61 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        195 E=     -122.7887154073 steps=   84 RMS= 0.68982E-02                               t=        6.2
guidesymcheck> suggest replacing atom       32 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        196 E=     -121.9707914149 steps=   72 RMS= 0.72437E-02                               t=        6.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        197 E=    -122.374467966996     steps=  111 RMS= 0.75602E-02 Markov E=    -123.360791650428     t=        6.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        198 E=    -123.360963779187     steps=   56 RMS= 0.57984E-02 Markov E=    -123.360791650428     t=        6.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        199 E=    -122.988370867271     steps=   86 RMS= 0.59793E-02 Markov E=    -123.360963779187     t=        6.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        200 E=    -122.976616209271     steps=   78 RMS= 0.66133E-02 Markov E=    -123.360963779187     t=        6.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        201 E=    -121.486878482049     steps=  182 RMS= 0.79137E-02 Markov E=    -123.360963779187     t=        6.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        202 E=    -122.821347590116     steps=   76 RMS= 0.78894E-02 Markov E=    -123.360963779187     t=        6.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        203 E=    -123.360724359455     steps=   84 RMS= 0.68262E-02 Markov E=    -123.360963779187     t=        6.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        204 E=    -122.824908148645     steps=   78 RMS= 0.77027E-02 Markov E=    -123.360724359455     t=        6.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -123.4542713        -123.4489630    
 Qu        205 E=    -123.454271277071     steps=   70 RMS= 0.55770E-02 Markov E=    -123.360724359455     t=        6.5
guidesymopt> initial guidesym value for identity orientation=    -28.82126720    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.09888794    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.42376541     iterations=     9 aa      1.56488         1.05143        -1.50968    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.38491481     iterations=     8 aa    -0.749919         1.11775         1.89101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.05920590     iterations=    15 aa    -0.174102       -0.103955        0.422115    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.93523445     iterations=     7 aa     0.887499        -1.14352         2.33454    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.15715681     iterations=    17 aa      2.72242       -0.885484        -1.15915    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.15715681     iterations=     9 aa     -1.01940        0.119634        -2.43827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.80287770     iterations=     8 aa    -0.397571       -0.563957        0.427965    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -30.09888794     iterations=    12 aa      1.48462        -1.63438       -0.195153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.93523445     iterations=    15 aa     -1.12005       -0.288936        -1.14238    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.05987753     iterations=     9 aa     -1.80777       -0.129757         2.04695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.74686496     iterations=     6 aa     -1.30131        0.237658        -1.53073    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.42376541     iterations=     9 aa     -1.73598        0.817278         1.59048    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.00477072     iterations=    12 aa     0.194819       -0.271918         1.12671    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.22389480     iterations=     7 aa     -1.38854       -0.971329       -0.197343    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.74434333     iterations=    10 aa      1.96535         1.62678        -1.57964    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -28.94958990     iterations=    11 aa    -0.775206       -0.327259        -2.95965    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.09888794     iterations=     9 aa      1.75430        -1.32952        0.112687E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.89857054     iterations=     7 aa     0.536278        0.345648         2.63799    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.00477072     iterations=     9 aa     0.497867        0.316062E-01     3.12182    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -30.09888794     iterations=    18 aa     -1.03483       -0.185266         1.53438    
guidesymopt> BEST orientation guidesym value     -30.09888794     for aa     -1.034828462       -0.1852661674         1.534377125     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.4542713     RMS=    0.5576966067E-02
guidesymcheck> mean and sd:         0.4319989434        0.3711780109 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      50        2.4088937910        2.4088937910       -3.7401531436
guidesymcheck> mean and sd:         0.4380462450        0.3848596742 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        2.5710583708        4.9799521618       -3.7401531436
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -123.5121443        -123.4614884    
 Qu        206 E=    -123.512144271703     steps=  111 RMS= 0.67015E-02 Markov E=    -123.454271277071     t=        6.5
guidesymopt> initial guidesym value for identity orientation=    -28.83600654    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.55135738    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -30.47771585     iterations=    16 aa    -0.849645E-01     1.01409        -1.45832    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.20391875     iterations=     6 aa     0.807840        0.805758         1.79441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.17822891     iterations=    11 aa     -2.31116        -1.04170         1.29582    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.47771585     iterations=    12 aa     -1.01103       -0.634059         2.28807    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.20391875     iterations=     8 aa     0.503622         1.24208         2.48316    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.01058103     iterations=    10 aa     -1.35768        0.790710E-01    0.462802E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -30.55135738     iterations=    17 aa     0.601156        -2.29876         1.13811    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.14133129     iterations=    12 aa    -0.516720         2.34157         1.01119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.20391875     iterations=    12 aa     -1.26448         1.93206       -0.868527    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.55135738     iterations=     9 aa    -0.107320E-01    -2.26137        0.879288    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.11771025     iterations=    19 aa    -0.138065       -0.577934E-01     1.31977    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.50840426     iterations=    10 aa      1.76693        0.811762        -1.79724    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.14133129     iterations=    18 aa     -2.09367         1.85667         1.44794    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.17822891     iterations=    15 aa     -1.17198       -0.976377        -2.83457    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.47771585     iterations=    18 aa     -1.02930       -0.467174         2.05363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.47153099     iterations=     9 aa      1.04012       -0.991791E-01   -0.936918    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.50840426     iterations=    16 aa     0.170772         1.58299       -0.285062    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.22452443     iterations=     7 aa     -1.89769         1.12893        -1.57914    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.17822891     iterations=    12 aa     -2.01262        0.877166        0.482657    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.17822891     iterations=     9 aa     -2.30923        -1.05240         1.29893    
guidesymopt> BEST orientation guidesym value     -30.55135738     for aa     -2.206612003       -0.2900183910       -0.7673642562     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -123.5121443     RMS=    0.6701457850E-02
guidesymcheck> mean and sd:         0.3631267221        0.2980188547 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.4835532809        1.4835532809       -3.8277344035
guidesymcheck> mean and sd:         0.4007657985        0.3986027893 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.2886584454        2.7637183259       -2.9175068845
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        207 E=    -122.682507356646     steps=   94 RMS= 0.71277E-02 Markov E=    -123.512144271703     t=        6.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        208 E=    -123.513367625876     steps=   63 RMS= 0.75780E-02 Markov E=    -123.512144271703     t=        6.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        209 E=    -123.264970206417     steps=   90 RMS= 0.55377E-02 Markov E=    -123.513367625876     t=        6.6
guidesymopt> initial guidesym value for identity orientation=    -28.49980294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.32521225    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.32521225     iterations=    11 aa    -0.645652        0.688301       -0.229062    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -28.43269186     iterations=    10 aa     0.612712        -2.73900        0.319154    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.32521225     iterations=    12 aa    -0.983123        0.123195         1.04881    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.52755401     iterations=     7 aa     0.980469         1.92271        0.856429    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.67711426     iterations=    11 aa      1.12960       -0.225377        -1.74551    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.32521225     iterations=    11 aa     0.142909        -2.34904       -0.872769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.34658096     iterations=    12 aa     0.513014        0.973922         1.27725    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.32521225     iterations=    13 aa      1.85176        -1.19413        0.135089    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.69453325     iterations=    11 aa      1.06786       -0.985097         2.65615    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.80101824     iterations=    14 aa     -1.95445        0.969957        0.447894    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.32521225     iterations=    14 aa      1.88168        -1.14920        0.162408    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.63133321     iterations=     8 aa      1.10060         1.03335         1.11371    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.32521225     iterations=    15 aa     0.160340         1.10223        -1.86702    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.32521225     iterations=    14 aa      2.33598        0.298734        0.876819    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.69453325     iterations=    15 aa    -0.184238         2.26959        0.857234    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -30.32521225     iterations=    17 aa     -1.05423       -0.379550         1.89784    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.67711426     iterations=    15 aa     -1.76833        -1.22968       -0.185347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.80101824     iterations=    12 aa     0.258826       -0.995474       -0.854796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.80061377     iterations=     9 aa     -2.12655       -0.996380        -1.13730    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.32521225     iterations=    15 aa     -1.05201       -0.265612         1.72288    
guidesymopt> BEST orientation guidesym value     -30.67711426     for aa     -1.768334011        -1.229684208       -0.1853466391     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.2649702     RMS=    0.5537691208E-02
guidesymcheck> mean and sd:         0.3465173002        0.3442111100 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3601921637        0.3681735689 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5298546344        2.6160172954       -3.0985653123
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        210 E=    -123.264656963544     steps=   67 RMS= 0.78996E-02 Markov E=    -123.264970206417     t=        6.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        211 E=    -123.263729599352     steps=   66 RMS= 0.62655E-02 Markov E=    -123.264656963544     t=        6.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        212 E=    -122.440892909821     steps=  121 RMS= 0.68884E-02 Markov E=    -123.263729599352     t=        6.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        213 E=    -122.653882976398     steps=   78 RMS= 0.51772E-02 Markov E=    -123.263729599352     t=        6.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -123.4403160        -123.4087396    
 Qu        214 E=    -123.440316005714     steps=   68 RMS= 0.73733E-02 Markov E=    -123.263729599352     t=        6.8
guidesymopt> initial guidesym value for identity orientation=    -28.74645159    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.07240283    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.06712568     iterations=    14 aa     -1.44144       -0.716023         1.30833    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.12186194     iterations=    12 aa     0.927367E-02   -0.799408        0.676902    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.19866515     iterations=    10 aa    -0.587560        -2.40604        -1.16349    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -30.53544445     iterations=    20 aa      1.13095       -0.219001        -1.78100    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.91485032     iterations=    13 aa      2.12522        -1.28059        -1.57883    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.26964486     iterations=    17 aa    -0.594069        -1.86852        0.908465    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.93956832     iterations=    17 aa    -0.444934E-01    -1.10782         1.20380    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.43719517     iterations=    11 aa      2.23877        0.224604         2.28095    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.15292965     iterations=     9 aa    -0.417378        -2.06675       -0.959228E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.24699346     iterations=     8 aa      1.19170       -0.869623        -1.19832    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.06712568     iterations=    11 aa     -1.11523        -1.48427         1.98314    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.12186194     iterations=    10 aa      1.10377       -0.426284         2.86441    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.06565675     iterations=    21 aa     0.895774         2.90380       -0.613946    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.68788053     iterations=     8 aa     -1.95431         1.66569        -1.07091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.07677359     iterations=    15 aa     -2.27896        0.236734        0.789834    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.93956832     iterations=    11 aa     0.110179        -1.13924         1.44648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.35170794     iterations=     8 aa     -1.97124        -1.57649        0.182384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.07677359     iterations=    13 aa     0.167672         2.32491       -0.899524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.10082347     iterations=    11 aa     0.494359         1.15104         2.34100    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.93956832     iterations=     9 aa    -0.920904       -0.514705       -0.644653    
guidesymopt> BEST orientation guidesym value     -30.53544445     for aa      1.130949232       -0.2190008338        -1.780999399     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -123.4403160     RMS=    0.7373306971E-02
guidesymcheck> mean and sd:         0.4251387948        0.3824489137 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3651364515        0.2953668232 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        215 E=    -122.778294625930     steps=   97 RMS= 0.78068E-02 Markov E=    -123.440316005714     t=        6.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        216 E=    -123.342083109053     steps=  131 RMS= 0.61442E-02 Markov E=    -123.440316005714     t=        6.8
Acceptance ratio for previous     50 steps=  0.5800  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -28.57771750    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.95176416    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.17209569     iterations=    12 aa     -1.03903        0.127530        0.470676    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -29.95176416     iterations=     7 aa     -1.24988        0.576413        -2.32473    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.17209569     iterations=    16 aa     0.448179        -2.29955        -1.12141    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -29.95176416     iterations=    14 aa    -0.927820       -0.519703       -0.677789    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.96615609     iterations=     7 aa     -2.64546        0.210071       -0.711584E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -28.88417759     iterations=    13 aa      1.50810        -2.62529       -0.235121    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -30.41360258     iterations=    15 aa    -0.348262         1.13017         1.99075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.64185076     iterations=    16 aa    -0.663274E-01    -1.08772        -1.40354    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.20334882     iterations=    17 aa     -2.50124       -0.119003        -2.16247    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.20334882     iterations=     8 aa     0.965874         1.25338        -1.34296    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.72237346     iterations=    11 aa     0.448048         1.10893        -2.26226    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.95176416     iterations=     7 aa     -1.14225       -0.108823        -1.42164    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.64185076     iterations=    23 aa      1.34844         2.15193        -1.31271    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.69269679     iterations=    14 aa    -0.575520        -1.30543        0.893140E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -30.41360258     iterations=    13 aa     0.108084         1.04566         1.27573    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.64185076     iterations=    15 aa     0.418658       -0.912913       -0.513526    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.95176416     iterations=    14 aa      2.32682       -0.298519        -1.13984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.85989731     iterations=    21 aa     -1.95196        -1.19117        0.788272    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.69538024     iterations=     9 aa      1.71226        0.589203        0.640488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.64185076     iterations=    19 aa    -0.696715         2.06921       -0.444401    
guidesymopt> BEST orientation guidesym value     -30.41360258     for aa    -0.3482615497         1.130171069         1.990751652     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.3420831     RMS=    0.6144206608E-02
guidesymcheck> mean and sd:         0.3949425658        0.3934315137 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9332367954        1.9332367954       -3.4230943052
guidesymcheck> mean and sd:         0.3775254582        0.3465789428 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.7694507623        2.4858703530       -3.6123455602
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        217 E=    -123.344517200753     steps=   76 RMS= 0.68045E-02 Markov E=    -123.342083109053     t=        6.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        218 E=    -123.344963129024     steps=   66 RMS= 0.52830E-02 Markov E=    -123.344517200753     t=        6.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        219 E=    -122.419351967006     steps=  155 RMS= 0.69946E-02 Markov E=    -123.344963129024     t=        7.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        220 E=    -122.478577729423     steps=  110 RMS= 0.70856E-02 Markov E=    -123.344963129024     t=        7.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        221 E=    -122.899933151753     steps=   93 RMS= 0.66807E-02 Markov E=    -123.344963129024     t=        7.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        222 E=    -123.345150038871     steps=   76 RMS= 0.59738E-02 Markov E=    -123.344963129024     t=        7.0
guidesymopt> initial guidesym value for identity orientation=    -28.59240542    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.84628069    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.84221686     iterations=    16 aa    -0.882389       -0.596333       -0.537604    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -28.79511692     iterations=    14 aa     -1.84725       -0.262503        0.825195    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.24555529     iterations=     8 aa      1.26380         1.18753        -1.45228    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.75448514     iterations=     9 aa     0.611143         1.48582        -1.81780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.95393450     iterations=    14 aa    -0.658559         3.13978        0.217271    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.84221686     iterations=    24 aa    -0.954310E-01     2.21124        0.848501    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -28.85156858     iterations=     7 aa     0.534414       -0.950254        -1.62782    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.98330671     iterations=    13 aa      2.27774        -1.75164        0.796924    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -29.84628069     iterations=    13 aa     0.848890        0.183971        -1.52573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.56468873     iterations=    18 aa     -2.43736        -1.76829        -1.50611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.73452008     iterations=    16 aa    -0.247694         1.63430        -1.66492    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.95393450     iterations=     9 aa    -0.135901       -0.127215         2.08712    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.24555529     iterations=     7 aa     -1.93532        0.270721         1.96033    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -29.84628069     iterations=     8 aa      1.24048        -2.28311        0.926078    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.95393450     iterations=     8 aa    -0.137088        0.723757E-01   -0.383578    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.84221686     iterations=    16 aa    -0.493325       -0.934489        0.351149    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.64429344     iterations=    10 aa    -0.446352        -1.83767         2.32370    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.84614832     iterations=    12 aa    -0.634462        -2.10826         1.65318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.56468873     iterations=     9 aa    -0.485327        0.841333       -0.649269    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -29.84628069     iterations=    18 aa      1.61593        -2.13025         1.02505    
guidesymopt> BEST orientation guidesym value     -29.84628069     for aa     0.8488900116        0.1839711269        -1.525727432     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.3451500     RMS=    0.5973780709E-02
guidesymcheck> mean and sd:         0.4702750530        0.4201603607 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.9080868703        1.9080868703       -2.5386977196
guidesymcheck> mean and sd:         0.4550966784        0.3932720517 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.6570668549        1.9980767178       -3.7136262893
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        223 E=    -123.109048765387     steps=   70 RMS= 0.78347E-02 Markov E=    -123.345150038871     t=        7.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        224 E=    -123.342627564329     steps=   89 RMS= 0.72336E-02 Markov E=    -123.345150038871     t=        7.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        225 E=    -123.344305735945     steps=   77 RMS= 0.65732E-02 Markov E=    -123.342627564329     t=        7.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        226 E=    -123.342158616418     steps=   80 RMS= 0.73155E-02 Markov E=    -123.344305735945     t=        7.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        227 E=    -122.252791052376     steps=  116 RMS= 0.78707E-02 Markov E=    -123.342158616418     t=        7.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        228 E=    -123.343255641130     steps=   83 RMS= 0.60926E-02 Markov E=    -123.342158616418     t=        7.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        229 E=    -123.353873166978     steps=   98 RMS= 0.77896E-02 Markov E=    -123.343255641130     t=        7.3
guidesymopt> initial guidesym value for identity orientation=    -28.54652302    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.83088446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.44353300     iterations=    13 aa     0.668196         2.30077        -1.06747    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -28.63161814     iterations=     7 aa     0.370346        0.714399         2.85610    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -29.83572359     iterations=    19 aa     0.227701        0.758645        0.457908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.07580908     iterations=     7 aa    -0.329902E-01     2.71151        0.498533    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.52898048     iterations=    19 aa     0.360594         1.12062        -2.15098    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -28.65118048     iterations=     8 aa     -1.32732        0.466797        0.727716E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -28.56561624     iterations=    15 aa      1.77824        0.239050        0.397664    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.52898048     iterations=    21 aa    -0.224672        0.975897        -1.18811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.65118048     iterations=    11 aa     -1.37058       -0.797793         1.47560    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.83088446     iterations=    12 aa     0.791840         1.95923        0.347164    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.89807808     iterations=    16 aa    -0.722112        0.926904         1.18253    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.83088446     iterations=    15 aa     -1.24980         2.10753         1.32287    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.83088446     iterations=     7 aa      2.14246        0.495916       -0.789479    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.91495213     iterations=     8 aa    -0.162208       -0.144862E-01    0.872337    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.83088446     iterations=    14 aa     0.806498         1.95216        0.337996    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -28.78548019     iterations=     9 aa     0.262032         1.45775         1.10927    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.98104111     iterations=    17 aa      1.84937         1.65584        -1.31638    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.83088446     iterations=    16 aa    -0.884988         2.19058         1.18794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.82790365     iterations=    17 aa     0.969146       -0.838148E-02    0.282616    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.83088446     iterations=    14 aa      1.78739        -2.35602        -1.65514    
guidesymopt> BEST orientation guidesym value     -29.83572359     for aa     0.2277014011        0.7586451774        0.4579082285     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -123.3538732     RMS=    0.7789563455E-02
guidesymcheck> mean and sd:         0.4678417723        0.4152475516 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      17        1.8776655127        1.8776655127       -2.5193284516
guidesymcheck> mean and sd:         0.4469029487        0.3846551520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.7002913515        1.9791882035       -3.7469858019
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        230 E=    -123.345200049400     steps=   66 RMS= 0.78871E-02 Markov E=    -123.353873166978     t=        7.3
guidesymopt> initial guidesym value for identity orientation=    -28.59020180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.83936813    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.60063884     iterations=    12 aa      1.84896         2.06849         1.41700    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -28.77621868     iterations=     9 aa      1.64809       -0.806813        0.568386    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.24806614     iterations=     9 aa     -1.94338         1.98950        -1.45174    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.60063884     iterations=    17 aa     -1.96770        -2.06011        -1.45284    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.24806614     iterations=    14 aa    -0.824259         1.08586         2.59294    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -30.24806614     iterations=    18 aa     -1.05032        -1.93345        0.343996    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.86817882     iterations=     7 aa     -1.12362       -0.180914        -1.31703    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.24072653     iterations=     6 aa     0.643403         1.46240       -0.842478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.83936813     iterations=     9 aa    -0.901207E-01    0.835146         1.24412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.86817882     iterations=    13 aa      1.04716         1.82071        0.190525    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.82161273     iterations=    10 aa      1.32742        0.678360         1.17643    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.24072653     iterations=    12 aa     -1.45230        0.912686         1.38052    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.86817882     iterations=    16 aa    -0.435190       -0.963837        0.463321    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.24806614     iterations=    11 aa     -1.03153        -1.94513        0.355196    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.43174189     iterations=    11 aa      1.76093        -1.01985       -0.924232    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.24072653     iterations=    11 aa    -0.937942        -1.43678        -1.06477    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.53548721     iterations=    13 aa     -1.43466         1.60793        0.377214E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.60063884     iterations=     9 aa      2.24009       -0.338936        0.605436    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.83936813     iterations=    12 aa     0.318420        0.717957        0.252430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.86817882     iterations=    12 aa      2.22128        0.256990       -0.903844    
guidesymopt> BEST orientation guidesym value     -30.24806614     for aa     -1.050317059        -1.933449279        0.3439963498     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.3452000     RMS=    0.7887071165E-02
guidesymcheck> mean and sd:         0.3945634382        0.3689536301 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8185752124        1.8185752124       -3.6414109312
guidesymcheck> mean and sd:         0.4141034856        0.4054987239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      38        1.9035705120        2.4917185106       -2.9569892897
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        231 E=    -122.836179526289     steps=   75 RMS= 0.56515E-02 Markov E=    -123.345200049400     t=        7.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        232 E=    -122.880980542945     steps=   74 RMS= 0.70802E-02 Markov E=    -123.345200049400     t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        233 E=    -123.061407523738     steps=  105 RMS= 0.79934E-02 Markov E=    -123.345200049400     t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        234 E=    -122.491122940116     steps=   71 RMS= 0.65819E-02 Markov E=    -123.345200049400     t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        235 E=    -123.343272001821     steps=   67 RMS= 0.73655E-02 Markov E=    -123.345200049400     t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        236 E=    -121.246546004686     steps=  113 RMS= 0.67294E-02 Markov E=    -123.343272001821     t=        7.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        237 E=    -123.179595679703     steps=  137 RMS= 0.50926E-02 Markov E=    -123.343272001821     t=        7.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        238 E=    -123.354233416732     steps=  108 RMS= 0.57819E-02 Markov E=    -123.343272001821     t=        7.6
guidesymopt> initial guidesym value for identity orientation=    -28.52642584    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.23297738    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.23297738     iterations=    18 aa      1.11034       -0.385616        -2.01315    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -28.84693981     iterations=    10 aa     0.413470       -0.210091        -1.34828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -28.66253029     iterations=     6 aa      1.57402         1.22800         1.46989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.80562013     iterations=    12 aa     0.433813        -2.43934        0.681062    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.84693981     iterations=    13 aa     0.283304       -0.489255        -2.47317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.21177610     iterations=    19 aa     -1.72134        0.621587         1.68487    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -28.84693981     iterations=     7 aa     0.433134       -0.193657E-01   -0.511800    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -30.23297738     iterations=    16 aa     -1.07480        -1.91522        0.321652    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.86711850     iterations=     6 aa     0.774459         1.96408        0.367857    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.46981403     iterations=    10 aa     -2.08553        0.772434        0.565862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.58811726     iterations=    10 aa     0.505530        -2.08109        -1.61422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.06882582     iterations=     7 aa     0.174402       -0.588967         2.01201    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.06882582     iterations=     8 aa      1.58237         2.10147        0.682463E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.21177610     iterations=    15 aa      1.57257        0.969566        -1.72517    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -30.23297738     iterations=    14 aa    -0.622668         1.11103         2.35084    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.86711850     iterations=    24 aa     0.306776E-02    -1.13095         1.23029    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.84693981     iterations=    11 aa      1.80018         2.88307       -0.529519    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.51085295     iterations=     9 aa    -0.981456       -0.923924         2.60866    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.51085295     iterations=    13 aa      2.31475        0.747520         1.05896    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.86711850     iterations=    17 aa      1.14051        -3.06794        -1.63471    
guidesymopt> BEST orientation guidesym value     -30.23297738     for aa    -0.6226684436         1.111027750         2.350840689     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.3542334     RMS=    0.5781946046E-02
guidesymcheck> mean and sd:         0.4215221982        0.4205149738 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      61        1.7190611071        1.7190611071       -3.4242750602
      38        2.0478413332        2.0478413332       -2.9937022150
guidesymcheck> suggest replacing atom       38 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        239 E=     -123.3444220194 steps=   55 RMS= 0.72112E-02                               t=        7.6
guidesymcheck> suggest replacing atom       61 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        240 E=     -123.3531007307 steps=   75 RMS= 0.76630E-02                               t=        7.6
guidesymcheck> mean and sd:         0.3939795343        0.3696088019 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.9216588140        2.4493107903       -3.6146724299
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        241 E=    -123.344047313367     steps=   62 RMS= 0.65465E-02 Markov E=    -123.354233416732     t=        7.6
guidesymopt> initial guidesym value for identity orientation=    -28.58297305    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.84429423    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.57890813     iterations=    12 aa     0.167777         1.11505        -1.86601    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -29.84429423     iterations=    23 aa     0.398218        0.673235        0.444621E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.57890813     iterations=    16 aa     -1.04554       -0.857993E-01     1.42742    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.85851637     iterations=     5 aa    -0.232173E-01    -1.34245        -2.54052    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.93898781     iterations=     5 aa      1.30299         2.82168        0.234963    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -30.25754876     iterations=     9 aa    -0.830630        -2.05671        0.468633    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.87533417     iterations=    17 aa     -1.21381        0.934230E-01    -1.73006    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.25178108     iterations=    16 aa      1.36037        -1.08866         1.17608    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.93898781     iterations=     8 aa    -0.143024        0.547755E-01   -0.191057    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -28.65843634     iterations=     9 aa      1.41104         1.39945         1.28167    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.49293252     iterations=     8 aa      1.01907       -0.250788         1.15580    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.87533417     iterations=     6 aa     -1.23469        0.197358        -1.87086    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.49293252     iterations=     7 aa     0.762008       -0.632846        0.331969    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.25754876     iterations=    11 aa     -1.96442       -0.989751       -0.343831    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.87533417     iterations=    16 aa      2.22648        -1.36316        -1.49991    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.87533417     iterations=    11 aa    -0.960173       -0.492263       -0.754166    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.10111775     iterations=     7 aa      2.34970        -1.86373       -0.806113    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.49293252     iterations=    11 aa     -1.70405         1.33702        0.240956    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.65843634     iterations=    11 aa      1.48188         1.27646         1.19144    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.93489084     iterations=    14 aa      1.08600        0.665647        -1.77945    
guidesymopt> BEST orientation guidesym value     -30.25754876     for aa    -0.8306301376        -2.056713287        0.4686325142     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.3440473     RMS=    0.6546515629E-02
guidesymcheck> mean and sd:         0.3936261037        0.3668294811 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      26        1.8397804745        1.8397804745       -3.6522717105
guidesymcheck> mean and sd:         0.4153922055        0.4062564175 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      61        1.6601630759        1.9024179142       -3.3922892237
      38        1.8922496991        2.4873963716       -2.9617926623
guidesymcheck> suggest replacing atom       38 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        242 E=     -123.3432694431 steps=   52 RMS= 0.68092E-02                               t=        7.7
guidesymcheck> suggest replacing atom       61 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        243 E=     -122.9419600686 steps=   84 RMS= 0.65950E-02                               t=        7.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        244 E=    -122.931996205498     steps=   79 RMS= 0.74958E-02 Markov E=    -123.344047313367     t=        7.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        245 E=    -122.886569538923     steps=   81 RMS= 0.61629E-02 Markov E=    -123.344047313367     t=        7.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        246 E=    -122.713441312470     steps=   70 RMS= 0.74685E-02 Markov E=    -123.344047313367     t=        7.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        247 E=    -123.344249717264     steps=   60 RMS= 0.65612E-02 Markov E=    -123.344047313367     t=        7.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        248 E=    -122.604281485464     steps=  137 RMS= 0.57991E-02 Markov E=    -123.344249717264     t=        7.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        249 E=    -122.475616104572     steps=  121 RMS= 0.52794E-02 Markov E=    -123.344249717264     t=        7.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        250 E=    -123.353371956173     steps=   98 RMS= 0.73919E-02 Markov E=    -123.344249717264     t=        7.9
guidesymopt> initial guidesym value for identity orientation=    -28.59100243    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.83520364    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.51686095     iterations=    12 aa     -1.94471        -1.97322         1.44389    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -29.83819654     iterations=    16 aa      2.00527        0.796167       -0.618835    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.09207588     iterations=    14 aa     0.293443       -0.595825         2.34406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.81178691     iterations=     8 aa    -0.507706         2.47065        -1.23996    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -29.83819654     iterations=    21 aa     -1.11086       -0.215086        -1.27375    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -29.83819654     iterations=    17 aa     0.403550         2.11072        0.576603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.09207588     iterations=     7 aa     -1.50825         2.48683        0.740195    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.71367778     iterations=    20 aa     0.619252E-01    0.603381E-01    -1.26741    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.53436700     iterations=    12 aa      3.03806        0.918021        -1.54788    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.62519183     iterations=    16 aa    -0.386966        -2.41344        -1.05241    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -29.83819654     iterations=    18 aa     -1.23713        0.218015        -1.91258    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -29.83819654     iterations=    22 aa    -0.540204       -0.899744        0.239163    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -28.88412049     iterations=     6 aa      2.15640        -1.00550         1.31667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.53436700     iterations=    10 aa     0.607696         2.30369        -1.05407    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.53436700     iterations=    11 aa     -2.01973        0.882308        0.504921    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -29.83819654     iterations=    10 aa     -1.19061        0.852360E-02    -1.62330    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.77531732     iterations=     7 aa    -0.100649       -0.585120       -0.900738    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -29.83520364     iterations=    16 aa     -2.35281       -0.779160       -0.676943    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.51686095     iterations=    12 aa    -0.261270        -1.11399        -1.89517    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.81557336     iterations=    13 aa      1.52585       -0.731159        -1.87140    
guidesymopt> BEST orientation guidesym value     -29.83819654     for aa     -1.190606460        0.8523598002E-02    -1.623300717     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -123.3533720     RMS=    0.7391853976E-02
guidesymcheck> mean and sd:         0.4470957812        0.3306739242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.5537283066        1.5537283066       -3.5829387177
guidesymcheck> mean and sd:         0.4276336010        0.3098594427 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       4        1.4872757199        1.5466450118       -3.6289298193
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        251 E=    -123.150194796846     steps=   83 RMS= 0.77969E-02 Markov E=    -123.353371956173     t=        8.0
guidesymopt> initial guidesym value for identity orientation=    -28.61168007    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.29219632    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -29.92065599     iterations=    10 aa      1.96094        0.854457       -0.543079    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.24367612     iterations=    13 aa     0.683884        0.670012        0.432552E-02
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.24367612     iterations=    13 aa      1.06824       -0.694063E-01    -1.53284    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.92065599     iterations=    23 aa    -0.158595         2.22790        0.907349    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.67451977     iterations=    11 aa      2.86704        0.958504       -0.873206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -28.89863043     iterations=     9 aa    -0.675954        -3.05636       -0.253463    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.43077867     iterations=    17 aa     0.200013         2.37479       -0.987181    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.66117346     iterations=    12 aa     0.855716         1.41337         1.64514    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -30.24367612     iterations=    11 aa     0.551995        0.788684        0.345474    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -28.87346283     iterations=    11 aa      1.96738       -0.273094         1.41486    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.06579403     iterations=    11 aa    -0.484979        -2.02945       -0.172956    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.43077867     iterations=    12 aa     0.336163E-01    -1.06157        -1.48109    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.92065599     iterations=    20 aa    -0.644785         2.23338         1.12369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.29219632     iterations=    13 aa     0.100897        0.722331         1.87312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.92065599     iterations=    11 aa      2.28116       -0.732079E-01    -1.03291    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.36940505     iterations=    14 aa    -0.882579E-01    -1.06971        -1.37852    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.24367612     iterations=     8 aa     0.305102        -2.36420        0.988961    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.82090451     iterations=     8 aa     0.171451        -1.21956        -2.26878    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.86079747     iterations=     7 aa      1.28519        0.685962        0.209291E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.30206424     iterations=    10 aa     0.315762E-02   -0.761262         1.45921    
guidesymopt> BEST orientation guidesym value     -30.24367612     for aa     0.6838835667        0.6700117955        0.4325522289E-02 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -123.1501948     RMS=    0.7796913387E-02
guidesymcheck> mean and sd:         0.3927928396        0.3374723897 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.5282948209        1.5282948209       -3.4655088386
guidesymcheck> mean and sd:         0.3835706783        0.3154301445 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        252 E=    -123.068997808900     steps=   99 RMS= 0.62373E-02 Markov E=    -123.150194796846     t=        8.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        253 E=    -122.968594812135     steps=   90 RMS= 0.62578E-02 Markov E=    -123.150194796846     t=        8.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        254 E=    -122.424239343785     steps=   90 RMS= 0.74228E-02 Markov E=    -123.150194796846     t=        8.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        255 E=    -122.363360018980     steps=   87 RMS= 0.78768E-02 Markov E=    -123.150194796846     t=        8.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        256 E=    -122.364058612511     steps=  133 RMS= 0.76686E-02 Markov E=    -123.150194796846     t=        8.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        257 E=    -122.846795912117     steps=   95 RMS= 0.75385E-02 Markov E=    -123.150194796846     t=        8.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        258 E=    -123.104520385506     steps=   54 RMS= 0.62487E-02 Markov E=    -123.150194796846     t=        8.2
guidesymopt> initial guidesym value for identity orientation=    -28.58749339    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.56967676    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.17018770     iterations=    12 aa    -0.567142         1.16888         2.26609    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -28.85529650     iterations=    22 aa     0.339467        -1.46166        -1.61978    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.17018770     iterations=    16 aa     0.941178        0.396640       -0.650121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.07867021     iterations=    11 aa    -0.470142        -1.62826       -0.676683    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.07867021     iterations=     6 aa     0.776568        -1.48119        0.481423    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.27740744     iterations=    12 aa      2.59955       -0.417323       -0.784724    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -28.99334140     iterations=     9 aa    -0.105988       -0.736608        -2.74854    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.81437597     iterations=    15 aa      1.38542       -0.913136         2.90956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.31413711     iterations=    20 aa     -2.36167       -0.303974         1.34255    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -28.95157584     iterations=     7 aa      2.21112       -0.442755         1.89500    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.74275487     iterations=    18 aa      1.18262        -1.31488        0.438074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.39847485     iterations=     5 aa     0.440239        -2.80520        -1.12913    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.56967676     iterations=    15 aa      1.40117        -1.68496       -0.212876    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.85529650     iterations=    17 aa     0.408524        -1.42093        -1.53711    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.27740744     iterations=    16 aa     0.106796       -0.791257         1.72453    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -28.57289126     iterations=    12 aa      2.49684         1.68353       -0.357968    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.17018770     iterations=    14 aa     -2.30574        0.577790        -1.09467    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.07867021     iterations=    17 aa      1.79332       -0.667420         1.53176    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.36897843     iterations=    13 aa     -2.02807        -1.73402         1.36977    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.57289126     iterations=     6 aa    -0.151115       -0.240807        -1.43272    
guidesymopt> BEST orientation guidesym value     -30.17018770     for aa     0.9411783669        0.3966399398       -0.6501209982     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.1045204     RMS=    0.6248682898E-02
guidesymcheck> mean and sd:         0.4084254395        0.3850256498 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.9491656550        1.9491656550       -3.3636629189
guidesymcheck> mean and sd:         0.3766338875        0.3191297756 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.4798507735        1.5686729579       -3.6777679809
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        259 E=    -122.351041931857     steps=  123 RMS= 0.56851E-02 Markov E=    -123.104520385506     t=        8.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        260 E=    -123.108585648177     steps=  106 RMS= 0.50898E-02 Markov E=    -123.104520385506     t=        8.3
guidesymopt> initial guidesym value for identity orientation=    -28.59319282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.15684749    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.15684749     iterations=    16 aa      1.12474       -0.282262        -1.81819    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.35774567     iterations=    15 aa     0.798815       -0.612395        0.463808    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.54323237     iterations=    25 aa    -0.989406        0.139829         1.00880    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.54323237     iterations=     7 aa    -0.695861        0.652116       -0.118851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.68098323     iterations=    14 aa     -1.66182         2.01303        0.282164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -28.94313039     iterations=    10 aa     -2.39969         2.22703        0.140137    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.54323237     iterations=    15 aa     -1.98563        -2.05587        -1.47075    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.25896128     iterations=     9 aa     0.104323       -0.787454         1.71872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.34555265     iterations=    19 aa    -0.134865E-01    -1.07736        -1.58537    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.79660542     iterations=    11 aa      2.24382        0.198640       -0.893635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.82470640     iterations=     7 aa     0.305542         1.84323        -2.10459    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -30.15684749     iterations=    12 aa     0.183721         1.03610         1.16359    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -28.94313039     iterations=     7 aa      2.32760         1.94624        0.187713    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.20165263     iterations=    15 aa    -0.798776        -1.15138         2.38449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.05045705     iterations=    14 aa     0.726276         1.40156        -1.02927    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.79660542     iterations=    16 aa     -1.22241        0.676978        -2.41906    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.20165263     iterations=    13 aa      1.92605         1.31694         1.11885    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.79660542     iterations=    15 aa     0.407094        -1.15565         1.87169    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.05045705     iterations=    13 aa      1.39103        -1.10430         1.09546    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.54323237     iterations=     9 aa      1.59972        -1.49483       -0.710817E-01
guidesymopt> BEST orientation guidesym value     -30.15684749     for aa     0.1837207506         1.036097708         1.163585532     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -123.1085856     RMS=    0.5089806687E-02
guidesymcheck> mean and sd:         0.4059823006        0.3699618461 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.7740025647        1.7740025647       -3.3978662865
guidesymcheck> mean and sd:         0.3812793760        0.3168555893 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      13        1.3589440604        1.4392901150       -3.6740111295
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        261 E=    -123.128699750039     steps=  116 RMS= 0.57366E-02 Markov E=    -123.108585648177     t=        8.3
guidesymopt> initial guidesym value for identity orientation=    -28.83582732    
guidesymopt> after optimisation from best principal orientation guidesym value=    -28.96005052    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.26657158     iterations=    14 aa      2.10591       -0.715113        0.365215    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -31.00637079     iterations=     9 aa     0.958866        0.356600       -0.714557    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -31.00637079     iterations=    10 aa      1.13257       -0.557291        -2.15980    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.91649176     iterations=     9 aa     -1.08163        -1.15767        0.658502    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -31.00637079     iterations=     9 aa     -1.63624        -1.38404       -0.525401E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.90747781     iterations=    24 aa      2.20247        0.291598       -0.781411    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.26657158     iterations=    15 aa      1.09627        -1.94918       -0.446201    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.26657158     iterations=    11 aa      1.00415        -2.00880       -0.498855    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.26657158     iterations=    24 aa    -0.302761E-01     1.06756        -1.62565    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -31.00637079     iterations=    11 aa      1.11668       -0.132189        -1.56837    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.90747781     iterations=    14 aa      2.16315        0.419420       -0.715604    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.79647981     iterations=     6 aa    -0.264927       -0.475347       -0.468942    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -31.00637079     iterations=    13 aa    -0.225643E-01     1.11779         1.53120    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.90747781     iterations=    13 aa      1.71373         1.25286       -0.208091    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.90747781     iterations=    16 aa    -0.571508       -0.857720        0.321912    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.22626645     iterations=    14 aa      1.37528        -1.09425         1.22087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.98994682     iterations=    11 aa      1.22992         1.51957        -2.50171    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.94483771     iterations=    11 aa    -0.673922        -1.72810        -1.22126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.98992463     iterations=    11 aa      1.13360        -1.50423        0.705294    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.13437232     iterations=    11 aa     -2.55463       -0.763764        0.307295    
guidesymopt> BEST orientation guidesym value     -31.00637079     for aa     0.9588656689        0.3565998843       -0.7145571528     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -123.1286998     RMS=    0.5736554848E-02
guidesymcheck> mean and sd:         0.3398639152        0.3600292940 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.6191379763        1.6191379763       -3.3186178674
guidesymcheck> mean and sd:         0.3237659585        0.3240121717 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.3818166156        1.4058489874       -3.8207380401
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        262 E=    -123.123757174880     steps=   75 RMS= 0.63348E-02 Markov E=    -123.128699750039     t=        8.4
guidesymopt> initial guidesym value for identity orientation=    -28.87311169    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.00720120    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -29.23996338     iterations=     9 aa      2.10048        0.322865        -2.18975    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -31.00346779     iterations=    20 aa    -0.978210        -1.93865        0.413386    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -28.72072691     iterations=     7 aa      1.20336         1.08242       -0.550652    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.91740699     iterations=    15 aa    -0.401792       -0.976699        0.687812    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.96163213     iterations=     9 aa     -1.60092        0.323705         1.45269    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -28.82798457     iterations=     7 aa    -0.578257         1.48509        -1.25030    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -28.99497680     iterations=    10 aa      1.68724        -1.08961         1.16248    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.96163213     iterations=     9 aa      1.03758        -1.34537        0.291194    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -31.00346779     iterations=    11 aa    -0.382494         1.16991         2.04910    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.13962089     iterations=     9 aa     -1.39970        -1.57388       -0.606055    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.99497680     iterations=     8 aa    -0.513315         1.21715        0.438301    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.99497680     iterations=     9 aa     0.541303         1.25587       -0.930548    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.24784795     iterations=    15 aa    -0.154015        -2.42195        -1.02691    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.24784795     iterations=    13 aa     -1.73862        -2.21288        -1.42925    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.91740699     iterations=    18 aa      2.09530        0.579684       -0.625998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -28.72072691     iterations=     9 aa     0.453679         1.53376        0.305347    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.24784795     iterations=    13 aa      2.08128       -0.775147        0.325997    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.24784795     iterations=    17 aa     0.352212         1.14513        -2.21464    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.16073776     iterations=    11 aa    -0.635069        -2.10053        0.112128E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.23996338     iterations=    18 aa     -1.92006       -0.681638        -1.91143    
guidesymopt> BEST orientation guidesym value     -31.00346779     for aa    -0.9782095954        -1.938646499        0.4133857454     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.1237572     RMS=    0.6334763249E-02
guidesymcheck> mean and sd:         0.3245057488        0.3199839824 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3355719874        1.3355719874       -3.8161233827
guidesymcheck> mean and sd:         0.3397476253        0.3502510669 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.4708328368        2.5352883503       -3.3158618592
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        263 E=    -123.126703910587     steps=   66 RMS= 0.73835E-02 Markov E=    -123.123757174880     t=        8.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        264 E=    -123.121845065594     steps=   67 RMS= 0.62095E-02 Markov E=    -123.126703910587     t=        8.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        265 E=    -123.126046980545     steps=   67 RMS= 0.78269E-02 Markov E=    -123.121845065594     t=        8.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        266 E=    -123.127746119556     steps=   58 RMS= 0.71706E-02 Markov E=    -123.126046980545     t=        8.5
guidesymopt> initial guidesym value for identity orientation=    -28.80305123    
guidesymopt> after optimisation from best principal orientation guidesym value=    -28.91792281    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.30131926     iterations=    12 aa    -0.624981        0.708405       -0.355870    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.03776894     iterations=    10 aa     0.426465       -0.914536       -0.556307    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -28.96404793     iterations=    22 aa    -0.294131         1.37693        -1.18946    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.99280849     iterations=    10 aa     0.704212         1.21228        -1.13589    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.92857654     iterations=    15 aa      2.37656       -0.774154        -1.11993    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -31.01513303     iterations=    27 aa      1.12704       -0.600376        -2.21178    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -31.01513303     iterations=    10 aa     -1.13623        -1.83739        0.316070    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -31.01513303     iterations=    13 aa    -0.902120        -1.98444        0.461498    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.20281310     iterations=    10 aa    -0.493384         1.46828        0.352332    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -31.01513303     iterations=     8 aa      1.09660       -0.809835        -2.45635    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.14012496     iterations=     7 aa      1.23298        0.763182         1.82083    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.30131926     iterations=    20 aa    -0.301626        0.948877        -1.11992    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -28.98859310     iterations=     8 aa    -0.449364        -1.77487         2.23808    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.12502059     iterations=    14 aa    -0.826512         2.71000       -0.672380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.25483980     iterations=     8 aa     0.264330       -0.819283         1.13922    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.92857654     iterations=    15 aa     0.494842        -1.07099         2.20476    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -31.01513303     iterations=    19 aa      1.10523       -0.746711E-01    -1.47578    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -31.01513303     iterations=     9 aa     0.878291        0.491857       -0.429497    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -31.01513303     iterations=    12 aa     0.939342        0.390770       -0.641763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.03776894     iterations=    12 aa     0.487344       -0.876767       -0.426582    
guidesymopt> BEST orientation guidesym value     -31.01513303     for aa     -1.136227595        -1.837394848        0.3160700663     acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -123.1277461     RMS=    0.7170640418E-02
guidesymcheck> mean and sd:         0.3240247535        0.3262604553 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.3287951503        1.3287951503       -3.8234851813
guidesymcheck> mean and sd:         0.3387981154        0.3575391042 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        1.5644339955        2.6580470763       -3.3549444256
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        267 E=    -123.084297908233     steps=  157 RMS= 0.62535E-02 Markov E=    -123.127746119556     t=        8.5
guidesymopt> initial guidesym value for identity orientation=    -28.82214662    
guidesymopt> after optimisation from best principal orientation guidesym value=    -28.93688960    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.02298114     iterations=    20 aa    -0.697808       -0.618593       -0.130772    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.15633733     iterations=    22 aa     0.456665         2.25494       -0.995300    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -30.42592126     iterations=     7 aa     -1.04304       -0.468984         1.97276    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.02298114     iterations=    22 aa      1.85650         1.21763       -0.238577    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.96683783     iterations=     9 aa    -0.468959         2.05561        -2.05057    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.22852113     iterations=    11 aa    -0.893899        -1.40985        -1.03741    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -30.99030323     iterations=     7 aa     0.455982        0.902895        0.642832    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.15633733     iterations=     9 aa     0.666610       -0.776492        0.540389E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.96683783     iterations=     6 aa    -0.939950E-01     2.16302         2.20178    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.99030323     iterations=    15 aa     0.500533        0.872727        0.545904    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.01027234     iterations=    10 aa     0.205696         1.50532        -1.78536    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.15071097     iterations=     7 aa      1.28340        0.282615        -1.90261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.81842443     iterations=    15 aa     -1.41762         2.00729         1.69198    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.99030323     iterations=    11 aa     -1.90798        -1.02251       -0.301231    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.96683783     iterations=     6 aa     0.572176        -1.93506        -2.00995    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -30.99030323     iterations=    16 aa     -2.07464         1.63949        -1.41520    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.99030323     iterations=     7 aa     -2.24297       -0.195312       -0.752100    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.81842443     iterations=    11 aa      2.04726        -1.07062        -1.51667    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -30.99030323     iterations=    27 aa    -0.389016         1.16050         2.05677    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.16267247     iterations=     9 aa     0.489061       -0.203500       -0.461829    
guidesymopt> BEST orientation guidesym value     -30.99030323     for aa     0.5005331568        0.8727269134        0.5459044839     acc/rej=     9    11
guidesymcheck> called for configuration with energy=    -123.0842979     RMS=    0.6253467812E-02
guidesymcheck> mean and sd:         0.3420746067        0.3422700777 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        1.4098295910        1.4098295910       -3.2429743866
guidesymcheck> mean and sd:         0.3308101425        0.3208179579 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        268 E=    -122.731722706049     steps=   85 RMS= 0.66755E-02 Markov E=    -123.084297908233     t=        8.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        269 E=    -123.144484036769     steps=   71 RMS= 0.69636E-02 Markov E=    -123.084297908233     t=        8.6
guidesymopt> initial guidesym value for identity orientation=    -28.98164883    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.15120640    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.29928508     iterations=    13 aa      1.81934        -1.25306        0.902574E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.19294539     iterations=     7 aa    -0.604062       -0.589178       -0.888756    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.10510935     iterations=    12 aa      1.73118       -0.360663       -0.164909    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -30.29928508     iterations=    13 aa     0.676705         3.17283         1.45521    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.04610308     iterations=    13 aa     0.279258       -0.198608         1.27559    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -30.99225517     iterations=    12 aa     -2.28255        0.820442        -1.19025    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -28.75534383     iterations=     8 aa     -1.11464       -0.216450       -0.328235    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.29928508     iterations=    11 aa      2.26788         1.05413         1.13457    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.24113357     iterations=     8 aa     0.263043        0.394726         1.54755    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.04343659     iterations=     7 aa     -1.49340       -0.241203       -0.303131    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.15120640     iterations=    21 aa    -0.954729E-01    0.687384E-01   -0.944101    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.18418432     iterations=    10 aa    -0.229260         2.22896       -0.716807    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.18418432     iterations=     6 aa     -2.34397       -0.243992         1.03104    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.04428168     iterations=     9 aa     -1.10440         2.22628         1.35713    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.95090526     iterations=     8 aa     0.563934         2.70019        -1.47250    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -30.99225517     iterations=    18 aa     0.416820        0.943268        0.727176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -30.18418432     iterations=     9 aa    -0.848870        -1.07573        -2.49400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.18418432     iterations=    10 aa     0.515262       -0.855354       -0.351950    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.18418432     iterations=    13 aa     -1.77485        -2.32905         1.55897    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.04610308     iterations=     9 aa    -0.397769       -0.211609        -2.74972    
guidesymopt> BEST orientation guidesym value     -30.99225517     for aa     -2.282547135        0.8204424988        -1.190251814     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.1444840     RMS=    0.6963568401E-02
guidesymcheck> mean and sd:         0.3195785099        0.3034344701 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      22        1.2717761452        1.2717761452       -3.7897078656
guidesymcheck> mean and sd:         0.3361513683        0.3405413818 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        270 E=    -123.107004617511     steps=   78 RMS= 0.75665E-02 Markov E=    -123.144484036769     t=        8.6
Acceptance ratio for previous     50 steps=  0.5200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -29.13974759    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.40656613    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -30.43632462     iterations=    12 aa    -0.233501E-01     1.05318        -1.59059    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.11381921     iterations=    19 aa      1.37990        -1.07535         2.81236    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.40055608     iterations=    11 aa     0.716330       -0.670549        0.114016    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.11381921     iterations=     9 aa     0.998355        -1.19746         2.50274    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.43632462     iterations=    10 aa    -0.755288        0.550850        0.973963E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -31.08556407     iterations=    20 aa    -0.582309         1.13827         2.26211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.32039433     iterations=    15 aa      2.34894       -0.447004E-01    -2.25533    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.60561502     iterations=     6 aa    -0.186623         1.27475        -1.91509    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -31.08556407     iterations=    24 aa    -0.405865         1.14279         2.03700    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.40656613     iterations=     9 aa     -1.47961         2.84258        0.181575    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -30.40055608     iterations=     9 aa     -2.21672        0.404600        0.712439    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -31.08556407     iterations=    15 aa     0.838864        0.534772       -0.394083    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.40055608     iterations=    13 aa      1.02149         1.20418         2.94007    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.40055608     iterations=     8 aa    -0.736363E-01    -1.08945        -1.50098    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.11381921     iterations=    17 aa     0.180077         2.13370        0.831363    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.40656613     iterations=    13 aa    -0.151294E-01   -0.205371         3.11264    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -31.08556407     iterations=    16 aa     0.992663        0.272733       -0.940699    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -30.43632462     iterations=    11 aa      1.21221        -1.87078       -0.346399    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.40055608     iterations=    11 aa     0.701908       -0.685159        0.755801E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -31.08556407     iterations=    21 aa     0.346744        -2.33389         1.02266    
guidesymopt> BEST orientation guidesym value     -31.08556407     for aa     0.3467441823        -2.333885560         1.022656977     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -123.1070046     RMS=    0.7566466338E-02
guidesymcheck> mean and sd:         0.3140734358        0.2878921267 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3238804071        0.3099191770 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4199073151        1.4932240930       -3.4564800567
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        271 E=    -122.119002515093     steps=  159 RMS= 0.75252E-02 Markov E=    -123.107004617511     t=        8.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        272 E=    -122.442904479372     steps=   93 RMS= 0.70875E-02 Markov E=    -123.107004617511     t=        8.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        273 E=    -121.068007697806     steps=   79 RMS= 0.78492E-02 Markov E=    -123.107004617511     t=        8.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        274 E=    -123.139434695141     steps=   63 RMS= 0.50569E-02 Markov E=    -123.107004617511     t=        8.8
guidesymopt> initial guidesym value for identity orientation=    -28.99397933    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.16267063    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.15102793     iterations=     9 aa    -0.287119        -1.94361         2.33254    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.02444753     iterations=    14 aa     0.405661        0.284558        -1.58548    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -31.00651290     iterations=    15 aa    -0.598164         1.16751         2.29771    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -31.00651290     iterations=    16 aa     0.530622        0.863634        0.480402    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.15102793     iterations=     7 aa     -1.08669         1.02126        -1.09826    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -30.13768371     iterations=    10 aa    -0.980795       -0.847402         2.50590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.15102793     iterations=     7 aa     -1.33914       -0.537859        0.775123    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.31528850     iterations=    10 aa    -0.302460         1.19029         1.29601    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.15102793     iterations=    11 aa      1.05826         1.75412         1.54629    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -30.13768371     iterations=    15 aa      1.97382       -0.994410        0.236271    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.21232918     iterations=    12 aa    -0.735192         2.29324        0.624741    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.03462191     iterations=    14 aa    -0.893531       -0.586134       -0.356328    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -31.00651290     iterations=     8 aa     -1.10253        -1.85307        0.323243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -30.05748638     iterations=    16 aa      2.15510         1.81158        -1.50543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.95156419     iterations=     7 aa      1.57640         1.12621        -2.19734    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.27067965     iterations=    11 aa      1.93800       -0.613094         1.77657    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.01594685     iterations=     9 aa     -1.60224         2.24649        0.741179E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -31.00651290     iterations=    15 aa      2.84100        -1.29975         1.58731    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.90195725     iterations=     9 aa     0.104637         1.71182         2.34990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -30.03462191     iterations=    12 aa    -0.238837        -1.09286         1.04029    
guidesymopt> BEST orientation guidesym value     -31.00651290     for aa     0.5306217364        0.8636344556        0.4804016108     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -123.1394347     RMS=    0.5056883786E-02
guidesymcheck> mean and sd:         0.3336623713        0.3429746032 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4257857124        1.4257857124       -3.5452139529
guidesymcheck> mean and sd:         0.3166001328        0.3077270158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4059252217        1.4451477711       -3.7859135007
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        275 E=    -123.089202590006     steps=  120 RMS= 0.79193E-02 Markov E=    -123.139434695141     t=        8.8
guidesymopt> initial guidesym value for identity orientation=    -29.03470075    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.34273433    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -29.99165379     iterations=     8 aa     0.662732       -0.725366       -0.491910E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -31.14373781     iterations=    10 aa     -1.31945        -1.73130        0.173182    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.99165379     iterations=    11 aa     -2.30841        0.480425E-02    0.887239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -30.08366964     iterations=    18 aa      1.54128         1.59958        0.157311E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -31.14373781     iterations=    12 aa      1.11410       -0.373376        -1.97834    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.24365734     iterations=    12 aa     -2.57891         1.35563        0.361740    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.08366964     iterations=    10 aa     -1.01838        0.868875        -2.69327    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -30.08366964     iterations=    11 aa      1.29039         1.81531        0.179324    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -30.34432928     iterations=    20 aa      2.29905       -0.388549E-01    0.700672    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.84834752     iterations=    19 aa     0.542053       -0.955267       -0.857454E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.43166213     iterations=    21 aa      1.42484        -1.12615         1.27652    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -30.08366964     iterations=    33 aa     -3.14890        0.903731         1.42371    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -31.14373781     iterations=    19 aa      3.25402       -0.757455         1.47844    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -29.43166213     iterations=     8 aa      1.59088        0.833418        -1.75048    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.34432928     iterations=    21 aa     -2.54691        -1.73148        -1.48418    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -31.14373781     iterations=    12 aa     -2.33599        0.668106        -1.10847    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -31.14373781     iterations=    12 aa     -2.30056        0.963656        -1.20753    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -31.14373781     iterations=    16 aa     -2.34138        0.567723        -1.07240    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -30.34432928     iterations=     7 aa      1.91498         1.91576         1.36085    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.99165379     iterations=     9 aa     0.906704       -0.428297        0.664568    
guidesymopt> BEST orientation guidesym value     -31.14373781     for aa      1.114103941       -0.3733761822        -1.978338114     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -123.0892026     RMS=    0.7919323216E-02
guidesymcheck> mean and sd:         0.3208592010        0.3203023086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3094343063        0.3103585397 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4846201040        1.5968553074       -3.7602210199
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        276 E=    -123.089725875332     steps=   58 RMS= 0.73480E-02 Markov E=    -123.089202590006     t=        8.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        277 E=    -122.843143324664     steps=  121 RMS= 0.69275E-02 Markov E=    -123.089725875332     t=        8.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       5 energy, replaces=    -123.4785836        -123.4614884    
 Qu        278 E=    -123.478583608160     steps=  137 RMS= 0.65872E-02 Markov E=    -123.089725875332     t=        9.0
guidesymopt> initial guidesym value for identity orientation=    -28.73669480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.49302109    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -28.93605311     iterations=     6 aa    -0.224062       -0.235172        -1.81610    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.65950420     iterations=     6 aa      1.57440         1.66459        0.608903E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.65950420     iterations=    15 aa      2.42958       -0.730335       -0.995523    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.65950420     iterations=    20 aa    -0.950037        0.682814        -2.53320    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.99639646     iterations=    12 aa    -0.191461       -0.904467        0.162475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -28.97620541     iterations=    10 aa     -1.27651        0.643916       -0.621858    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -30.49302109     iterations=    13 aa     0.378972        0.896075        0.771214    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.83186349     iterations=     8 aa     -1.42359        -2.01410        -1.98646    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.97347567     iterations=    15 aa      2.66084       -0.567512         1.52685    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.49302109     iterations=    12 aa     -1.26961        -1.80207        0.229094    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.65950420     iterations=    11 aa    -0.874953        0.988368        -2.91086    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.01472859     iterations=     7 aa     -1.27243        0.816036         2.44651    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -28.87904726     iterations=    10 aa     0.779868        0.370052         2.93980    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.65802797     iterations=     9 aa      1.66097       -0.751098        0.908820    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.34260198     iterations=    11 aa    -0.708848        0.546871        0.474095    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.57236053     iterations=    11 aa    -0.596197        -1.13006        -2.25478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.66282766     iterations=     9 aa      2.09175        0.724689        -1.28505    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.11810630     iterations=     8 aa      2.08618       -0.166975         2.02200    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.65950420     iterations=    33 aa    -0.922618       -0.390422E-01    -1.33149    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -30.49302109     iterations=    13 aa     -1.53722         2.55259        -1.49221    
guidesymopt> BEST orientation guidesym value     -30.49302109     for aa     -1.537216678         2.552587781        -1.492212519     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.4785836     RMS=    0.6587245395E-02
guidesymcheck> mean and sd:         0.3219310031        0.2521121794 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3736116382        0.3495292727 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      15        1.4484733461        1.6778362032       -3.4068804299
      10        1.4523405078        1.6916060530       -3.7480361462
guidesymcheck> suggest replacing atom       10 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        279 E=     -122.0461372107 steps=   70 RMS= 0.71931E-02                               t=        9.0
guidesymcheck> suggest replacing atom       15 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        280 E=     -122.7433226473 steps=  100 RMS= 0.66578E-02                               t=        9.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        281 E=    -122.596043099009     steps=  118 RMS= 0.54196E-02 Markov E=    -123.478583608160     t=        9.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        282 E=    -122.341300792659     steps=   89 RMS= 0.68214E-02 Markov E=    -123.478583608160     t=        9.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -123.5726420        -123.5222649    
 Qu        283 E=    -123.572642034941     steps=   71 RMS= 0.64247E-02 Markov E=    -123.478583608160     t=        9.1
guidesymopt> initial guidesym value for identity orientation=    -28.75404772    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.09471792    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -28.98371310     iterations=    18 aa      2.17159       -0.189639        -2.38544    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -30.42518830     iterations=    17 aa      1.05313        -2.31988         1.25950    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -28.98371310     iterations=    14 aa     -1.91095       -0.666016        -1.72646    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.60396748     iterations=    17 aa    -0.492124        -1.14662        -2.07126    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -30.42518830     iterations=    14 aa     -2.18934         1.40406        -1.31730    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.60396748     iterations=    10 aa    -0.209779        -1.13676        -1.68395    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -28.98371310     iterations=    11 aa      1.91260       -0.718387         1.76116    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.89444219     iterations=    12 aa     -2.14509         1.41318       -0.580529E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.94030486     iterations=     9 aa     -1.25813        -1.30630         2.22891    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -30.42518830     iterations=    12 aa    -0.268303         1.11825         1.91224    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.90992935     iterations=    11 aa      1.44938        0.757751        0.721890    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.60672725     iterations=     7 aa    -0.376090         1.36901       -0.456098    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -28.62053193     iterations=     9 aa      2.14593        0.606649        -1.38062    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.69975467     iterations=     7 aa    -0.570882        0.210903         2.84746    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -30.09471792     iterations=     7 aa     -1.11844        -2.41912        -1.27223    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -28.98371310     iterations=    12 aa      2.05487       -0.528666         1.88634    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.94030486     iterations=     7 aa     0.270199         1.61791        -1.86067    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.89591715     iterations=    18 aa      1.98767         2.24008        0.121358    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.75388008     iterations=    15 aa     0.308997       -0.979255         2.06464    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.90992935     iterations=    10 aa      1.38707        0.908885        0.871429    
guidesymopt> BEST orientation guidesym value     -30.42518830     for aa     -2.189336860         1.404063926        -1.317303013     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -123.5726420     RMS=    0.6424701222E-02
guidesymcheck> mean and sd:         0.3512580715        0.3050196935 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.3109324463        1.3109324463       -3.3797707291
guidesymcheck> mean and sd:         0.3706774060        0.3284205992 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        284 E=    -123.357457407162     steps=  120 RMS= 0.78899E-02 Markov E=    -123.572642034941     t=        9.2
guidesymopt> initial guidesym value for identity orientation=    -28.73622631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.35103842    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -28.81367276     iterations=    14 aa     0.131764       -0.103483         1.54975    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -29.51901372     iterations=    16 aa     -2.09122        -2.02022        -1.52512    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.16642090     iterations=     9 aa    -0.689451        0.210151        0.321351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.88845695     iterations=    17 aa    -0.121536        0.416700E-01   -0.486141E-01
guidesymopt> accepted guidesym orientation step      5 guidesym=    -29.52034626     iterations=    10 aa      1.05841         1.10366         2.83656    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.35103842     iterations=     9 aa    -0.178560         2.25536        0.967384    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -30.65849556     iterations=    10 aa      1.05808        0.405800E-01    -1.39535    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.94112991     iterations=     6 aa     -1.27260        0.489777        0.407549    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -29.13137868     iterations=    10 aa      1.88854         1.22136         1.06104    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.11060990     iterations=     9 aa      2.02644       -0.128791        -1.09162    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.64914843     iterations=     8 aa    -0.882851         2.44811        0.430896    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.52034626     iterations=    10 aa    -0.694004         2.08515       -0.503102    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.52034626     iterations=     8 aa     0.631928       -0.760335       -0.122835    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.88845695     iterations=    11 aa     0.811403        -2.95817       -0.165719    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -29.13137868     iterations=    14 aa      1.40538         2.03094         1.43086    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.51901372     iterations=    24 aa     -2.35020        -1.86440        -1.54262    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.65849556     iterations=    12 aa     -1.45812        -1.61547        0.406002E-01
guidesymopt> accepted guidesym orientation step     18 guidesym=    -30.65849556     iterations=     8 aa     -2.28218       -0.208994       -0.782757    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.35103842     iterations=     9 aa    -0.121688        -1.10872         1.17114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -29.52034626     iterations=    18 aa    -0.629569         2.11243       -0.538367    
guidesymopt> BEST orientation guidesym value     -30.65849556     for aa     -2.282176181       -0.2089935898       -0.7827568449     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -123.3574574     RMS=    0.7889894359E-02
guidesymcheck> mean and sd:         0.3432274804        0.3922507648 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.3545321481        2.3545321481       -3.8506979333
guidesymcheck> mean and sd:         0.3647183644        0.4442137832 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        2.7544987424        5.1090308905       -3.8506979333
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        285 E=    -123.343942103365     steps=   57 RMS= 0.71163E-02 Markov E=    -123.357457407162     t=        9.2
guidesymopt> initial guidesym value for identity orientation=    -28.75783352    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.41507354    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.22821739     iterations=     8 aa      2.13349        -1.02883        0.552941E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -29.48084054     iterations=    12 aa      1.54711         1.77714       -0.182136E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.17987719     iterations=    12 aa    -0.961546         1.42497         2.29914    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.89491889     iterations=     8 aa      1.88382         2.41730        0.195143    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -29.25142753     iterations=     8 aa    -0.949236       -0.853156       -0.491145E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -29.48084054     iterations=    11 aa     0.725033       -0.831731         2.63120    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -29.54702950     iterations=    10 aa      1.37112         2.18696        -1.35263    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.16598493     iterations=    10 aa      2.06351        0.280063        0.504493    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.89998290     iterations=     8 aa     -1.46115       -0.732233        0.293086    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -28.74061414     iterations=    10 aa     0.601654        0.570759         2.49918    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.50934454     iterations=     9 aa      1.39684         1.47230        0.694762    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -28.73005136     iterations=    13 aa     -2.29742        -2.17664        0.844220    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -29.48935128     iterations=     7 aa     0.138609        -2.31879       -0.953540    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -30.79288422     iterations=    15 aa     0.679947        0.657880       -0.584589E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.74061414     iterations=    13 aa     -2.56865        0.103427        0.397555    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.48084054     iterations=     7 aa      2.52553       -0.889066        -1.03834    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -30.79288422     iterations=     8 aa      1.40214        -2.21499         1.30424    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.48935128     iterations=    14 aa     0.747940         1.20743        -2.61286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.16598493     iterations=     5 aa     -1.11394       -0.591693E-01    0.583543    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.96844597     iterations=    14 aa    -0.543521         2.73405        0.852953E-01
guidesymopt> BEST orientation guidesym value     -30.79288422     for aa      1.402136826        -2.214986173         1.304235643     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -123.3439421     RMS=    0.7116263304E-02
guidesymcheck> mean and sd:         0.3359662932        0.3682660138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      61        2.1682511498        2.1682511498       -3.7678780297
guidesymcheck> mean and sd:         0.3578168787        0.4517420330 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      61        3.0869977197        5.2552488695       -3.7678780297
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        286 E=    -122.622570177106     steps=  119 RMS= 0.52202E-02 Markov E=    -123.343942103365     t=        9.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        287 E=    -123.078442171158     steps=  139 RMS= 0.59226E-02 Markov E=    -123.343942103365     t=        9.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        288 E=    -122.956513032111     steps=  140 RMS= 0.54366E-02 Markov E=    -123.343942103365     t=        9.4
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=    -123.7079514        -123.5926051    
 Qu        289 E=    -123.707951444981     steps=  163 RMS= 0.67432E-02 Markov E=    -123.343942103365     t=        9.4
guidesymopt> initial guidesym value for identity orientation=    -28.78232167    
guidesymopt> after optimisation from best principal orientation guidesym value=    -29.72708758    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -31.89317500     iterations=    12 aa     -2.03010         1.87897        -1.40572    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -29.68027400     iterations=     8 aa     -2.30139        0.984305E-01    0.830011    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -29.69993177     iterations=    12 aa    -0.876427        0.284219         1.07462    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.63013734     iterations=    18 aa     0.558553        -1.17839         2.14439    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.82019716     iterations=     9 aa     0.529747        -1.17563         1.35025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.63013734     iterations=    10 aa     -1.20242        0.439472        -2.06498    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -31.89317500     iterations=    11 aa     -1.41051        -1.69161        0.105635    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -31.89317500     iterations=     7 aa     0.800522        0.507777       -0.399575    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.68237506     iterations=     9 aa     -2.70334       -0.265169E-02   -0.105321    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -31.89317500     iterations=    15 aa     0.682336        0.648202       -0.399337E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.82774984     iterations=    11 aa     0.601095E-01   -0.538500       -0.572116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.17244367     iterations=     7 aa     0.762543        -2.04941         1.54446    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -31.89317500     iterations=    13 aa     -1.30557        -1.77816        0.174481    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.89178129     iterations=    17 aa     -1.34834         1.01097        -1.06015    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.70386276     iterations=     9 aa     0.324745E-01   -0.639362        -1.92419    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -31.89317500     iterations=    16 aa     -2.33124       -0.558396E-01   -0.814884    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -29.69993177     iterations=     9 aa      2.48435        0.648582         1.09215    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.68237506     iterations=     9 aa     -2.47287         1.22965       -0.369559    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.68027400     iterations=    13 aa      1.11647        0.251976         1.85071    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.59194324     iterations=     9 aa     0.871997         2.12850        -1.84449    
guidesymopt> BEST orientation guidesym value     -31.89317500     for aa     0.6823359939        0.6482022927       -0.3993374220E-01 acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -123.7079514     RMS=    0.6743150070E-02
guidesymcheck> mean and sd:         0.2344906107        0.3008274029 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      42        1.1780733877        1.1780733877       -3.6756884380
      36        1.1902711484        1.1902711484       -3.8222007888
guidesymcheck> suggest replacing atom       36 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        290 E=     -122.8291159388 steps=   82 RMS= 0.74671E-02                               t=        9.5
guidesymcheck> suggest replacing atom       42 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        291 E=     -123.2802021866 steps=   86 RMS= 0.74148E-02                               t=        9.5
guidesymcheck> mean and sd:         0.2409748471        0.3112931240 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.3029156885        2.4931868369       -3.5743137995
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        292 E=    -123.280814922806     steps=   59 RMS= 0.47762E-02 Markov E=    -123.707951444981     t=        9.5
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=    -124.3563631        -123.7079514    
 Qu        293 E=    -124.356363134528     steps=   95 RMS= 0.72726E-02 Markov E=    -123.707951444981     t=        9.5
guidesymopt> initial guidesym value for identity orientation=    -28.85434643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -30.49027434    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -32.64021209     iterations=    14 aa    -0.749781         1.07526         2.49762    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -30.49027434     iterations=     9 aa     0.689569         2.24869        0.464943    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -30.49027434     iterations=    12 aa    -0.493044       -0.677862        0.244549    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -29.84498118     iterations=    13 aa      2.17492         1.38192         1.35641    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.82617421     iterations=    17 aa     -1.14664         1.37788        -1.42261    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -28.55455999     iterations=     8 aa      1.28682        0.749431         1.60729    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -30.49027434     iterations=    14 aa    -0.937158        0.276904E-01    -1.57404    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -29.85650811     iterations=    18 aa     0.169743       -0.990009        -1.35470    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.80616038     iterations=    10 aa     0.895983         2.45709         1.59324    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -29.84498118     iterations=    15 aa      2.31861        0.488910         1.05991    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -29.85650811     iterations=    14 aa    -0.535517        -1.12392        -2.44515    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.84498118     iterations=    16 aa      2.30648        0.189813        0.938036    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -30.49027434     iterations=    15 aa    -0.352129       -0.774473        0.624442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.72900975     iterations=     8 aa     -2.83800       -0.175822        -1.19877    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -28.92359233     iterations=    14 aa    -0.119232E-01   -0.184248         2.59231    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -29.84498118     iterations=    13 aa      2.20700       -0.340796        0.692651    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.58797431     iterations=     9 aa      2.68216       -0.147735        0.386137    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -28.82617421     iterations=    10 aa     -1.24960        -1.13809         1.03954    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -29.13290129     iterations=    11 aa     0.205628        -2.32235       -0.332748    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -28.92359233     iterations=    11 aa    -0.138203        0.252502E-01   -0.774958    
guidesymopt> BEST orientation guidesym value     -32.64021209     for aa    -0.7497814373         1.075259024         2.497621426     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -124.3563631     RMS=    0.7272567261E-02
guidesymcheck> mean and sd:         0.1776039836        0.2599542100 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.0565293375        1.0565293375       -3.8814036752
      36        1.2044382929        1.2044382929       -3.7283284217
guidesymcheck> suggest replacing atom       36 with missing image for atom       45
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -123.8752595        -123.7079514    
guidesymcheck> suggest Qu        294 E=     -123.8752595441 steps=   94 RMS= 0.74046E-02                               t=        9.6
guidesymcheck> suggest replacing atom       45 with missing image for atom       36
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=    -124.9113995        -124.3563631    
guidesymcheck> suggest Qu        295 E=     -124.9113994559 steps=   64 RMS= 0.75603E-02                               t=        9.6
guidesymcheck> mean and sd:         0.1927298833        0.3029698933 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      33        1.1159603012        1.1477198545       -3.6687934199
      15        1.1296156332        1.8461008523       -3.6521752480
      36        1.4302194239        2.6346577168       -3.7777648032
guidesymcheck> suggest replacing atom       36 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        296 E=     -124.3584838871 steps=   43 RMS= 0.45877E-02                               t=        9.6
guidesymcheck> suggest replacing atom       33 with missing image for atom       36
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -124.7860391        -124.3584839    
guidesymcheck> suggest Qu        297 E=     -124.7860391359 steps=  108 RMS= 0.65460E-02                               t=        9.6
guidesymcheck> new minimum improves the energy from     -124.3563631     to     -124.9113995    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       2 energy, replaces=    -124.8244178        -124.7860391    
 Qu        298 E=    -124.824417758991     steps=   97 RMS= 0.54438E-02 Markov E=    -124.911399455852     t=        9.7
guidesymopt> initial guidesym value for identity orientation=    -28.80309988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -32.76461973    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -29.66938201     iterations=     7 aa     0.122861        -1.02530        -1.15210    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -32.76461973     iterations=    12 aa      2.82519        -1.32170         1.51252    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -28.72455869     iterations=    15 aa      2.05435        0.554241         1.58535    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -28.76287914     iterations=    10 aa      1.65650       -0.813071         1.94803    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -28.79984723     iterations=    11 aa    -0.254197        -3.16564        0.571010    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -29.66938201     iterations=     7 aa    -0.158966        -1.09007        -1.62755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -29.66938201     iterations=    19 aa     -2.34897       -0.145379        0.959833    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -28.58253328     iterations=    16 aa    -0.212751        0.462713       -0.835788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -28.74719911     iterations=     7 aa     -1.70105        -1.20346         1.47673    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -32.76461973     iterations=    14 aa     -2.34104        0.130019       -0.895770    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -28.59458201     iterations=    10 aa    -0.275696        0.291364         1.68848    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -29.74104032     iterations=     9 aa     -1.01590        0.233254        0.983778    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -32.76461973     iterations=    12 aa      1.08609       -0.183744        -1.71920    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -28.80126035     iterations=    15 aa    -0.457481         1.51972        -1.72580    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -32.76461973     iterations=    12 aa     -2.34614        0.736118        -1.12215    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -32.76461973     iterations=    10 aa     -1.56904        -1.52166       -0.439137E-02
guidesymopt> rejected guidesym orientation step     17 guidesym=    -28.78392229     iterations=     7 aa    -0.430915        -1.43617        0.358913E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -29.74104032     iterations=    16 aa     0.249657         1.14918        -1.84307    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -28.75128248     iterations=    18 aa    -0.806879        0.463100         1.98575    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -32.76461973     iterations=     8 aa     0.189447        0.995571         1.11886    
guidesymopt> BEST orientation guidesym value     -32.76461973     for aa      2.825185012        -1.321697659         1.512522259     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -124.9113995     RMS=    0.5443841652E-02
guidesymcheck> mean and sd:         0.1663640462        0.2508022877 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.0045394619        1.0045394619       -3.6687934199
      36        1.3113588890        1.3113588890       -3.7777648032
guidesymcheck> suggest replacing atom       36 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        299 E=     -124.9135790291 steps=   32 RMS= 0.64388E-02                               t=        9.7
guidesymcheck> suggest replacing atom       33 with missing image for atom       36
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=    -128.2173610        -124.9135790    
gsaveit> Target hit after             300 quenches           27613 function calls.
gsaveit> Energy=     -128.2173610426 target=     -128.0000000000
guidesymcheck> suggest Qu        300 E=     -128.2173610426 steps=  118 RMS= 0.71945E-02                               t=        9.7
guidesymcheck> target hit - return
mc> Acceptance ratio for run=     0.56800 Step=     0.36000 Angular step factor=     0.00000 T=     0.16000
mc> target hit, quenches, function calls, time: 1 301 27613         9.7231220000
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=    -128.2183738     steps=   27 RMS force=  0.4967603E-05 time=        9.73
Final Quench      2 energy=    -124.9142649     steps=   36 RMS force=  0.7769470E-05 time=        9.74
Final Quench      3 energy=    -124.8248265     steps=   27 RMS force=  0.9385745E-05 time=        9.74
Final Quench      4 energy=    -124.7868221     steps=   33 RMS force=  0.9837633E-05 time=        9.75
Final Quench      5 energy=    -124.3588000     steps=   29 RMS force=  0.8259391E-05 time=        9.76
Final Quench      6 energy=    -123.8764036     steps=   34 RMS force=  0.8012405E-05 time=        9.77
Final Quench      7 energy=    -124.1098432     steps=   67 RMS force=  0.8906485E-05 time=        9.78
Final Quench      8 energy=    -123.5966493     steps=   40 RMS force=  0.7016364E-05 time=        9.80
Final Quench      9 energy=    -123.5966493     steps=   76 RMS force=  0.9437393E-05 time=        9.82
Final Quench     10 energy=    -123.5733883     steps=   29 RMS force=  0.6836871E-05 time=        9.82
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -128.2183738    
Lowest Minimum      2 Energy=     -124.9142649    
Lowest Minimum      3 Energy=     -124.8248265    
Lowest Minimum      4 Energy=     -124.7868221    
Lowest Minimum      5 Energy=     -124.3588000    
Lowest Minimum      6 Energy=     -124.1098432    
Lowest Minimum      7 Energy=     -123.8764036    
Lowest Minimum      8 Energy=     -123.5966493    
Lowest Minimum      9 Energy=     -123.5966493    
Lowest Minimum     10 Energy=     -123.5733883    
finalio> time elapsed               9.83 seconds
finalio> Number of potential calls              28032
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
