Starting serial execution
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
 reallocating MSBCOORDS
 reallocating MSBE
 keyword> Distance tolerance for distinguising atoms in the same orbit=        0.00500
 keyword> Maximum number of secondary sets in perm.allow file= 70
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     38 atoms with      0 additional atom sets:
     1     2     3     4     5     6     7     8     9    10    11    12    13    14    15    16    17    18    19    20    21    22
    23    24    25    26    27    28    29    30    31    32    33    34    35    36    37    38 
io1> Initial coordinates:
 DU        1.5298761614       -0.1063839667        0.4042227295
 DU        0.8611668134       -1.3338924837       -0.8180240795
 DU       -0.9706275251       -0.8823088762       -0.7932907831
 DU       -0.1014536375       -0.5695554688       -1.3196167937
 DU       -1.1657678461        0.3747758140       -1.2060010819
 DU        1.1203687961       -0.1482252613        0.6681481551
 DU        0.9346791212        1.6281947324        1.4883186398
 DU       -0.5188955787        0.3461873682        0.5221095394
 DU        0.6381697964       -0.5488346779        0.9610920188
 DU       -0.1201723398        1.4577291701        0.4475493341
 DU       -0.3544867204       -0.3744824447        0.7211567740
 DU       -1.5365620107       -1.3726899172       -0.0322714655
 DU        0.9463111565        0.9575642751       -1.2074949994
 DU        0.5256368943       -0.2971686424       -1.0513926829
 DU        0.8537325915       -0.8016336615        0.5178062455
 DU        0.1265698204        0.7062906901        1.6445454165
 DU       -0.1652741088       -0.4333330577        1.3970517994
 DU       -0.8486057482        1.5738861259       -0.8104609452
 DU       -0.5980070851       -1.4781685738        0.4886066662
 DU        0.4241841997        0.5688442893        0.3964689319
 DU        0.1366988452        0.1427204482        0.7663879667
 DU        1.1248394359        0.9201646540       -1.6611937334
 DU        0.1173189808        1.1527504564       -1.1588075185
 DU        1.4774321703       -1.4871059869       -1.2087499510
 DU        0.9759414362       -0.5329052527        0.4578957238
 DU        1.4955469756        1.1406077336        1.2055485999
 DU       -1.3976451049       -1.3925848438       -1.3889881272
 DU       -0.1426697969       -0.6253124534       -1.0112507452
 DU        1.1969514440       -1.5840429524       -0.1919718682
 DU       -0.2448207742        0.3005805382        0.6140855751
 DU        0.7981205486       -0.4434129459       -1.0255083072
 DU        1.6695559432        1.2374511088        1.0036539488
 DU       -0.0522070100       -1.7029579960       -0.6741992601
 DU       -1.6209118658        1.7011526764        0.9440844731
 DU       -0.8986825276        0.4889252596        1.6515182569
 DU        0.3970340599        1.0106060931        0.8774580856
 DU        1.0917331543       -0.1004701332        0.7574684863
 DU        1.5442545815       -1.3462945039       -0.6929585560
  38 LJ atoms
Searching for approximate symmetry elements every      1 steps
Distance tolerances:         0.10000        0.10000        0.10000        0.10000        0.10000
Threshold for distinguishing transformation matrices:         0.10000
Exponential factor in core-weighted centre of mass calculation:         0.00000
Maximum number of quenches for floater/hole permutations=   20
io1> Container radius=        4.3305271907
In run   1 temperature will be fixed - see below for value
BH perturbation range and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.4300      0.5200
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     4
Maximum LBFGS step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Sloppy quench tolerance for RMS gradient     0.2000000000E-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:  90000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -173.9284264418 
io1> GMIN will stop on finding a minimum within     0.3000000000E-02 of a target
Runs will be reseeded if the energy does not decrease by at least      0.00300 within     30 steps
Runs will be reseeded if the current minimum comes within       1.25 of up to     18 previous minima
CSMinit> Calculating continuous symmetry measure for point group CI order=     2 normalisation=     433.0242258    
main> point group order=       2
symmetry operation        1
     1.000000000         0.000000000         0.000000000    
     0.000000000         1.000000000         0.000000000    
     0.000000000         0.000000000         1.000000000    
symmetry operation        2
    -1.000000000         0.000000000         0.000000000    
     0.000000000        -1.000000000         0.000000000    
     0.000000000         0.000000000        -1.000000000    
mc> Calculating initial energy
mc> calling initial quench
gsaveit> putting minimum into save list at position       1 energy, replaces=    -162.7714868        0.1000000000E+11
 Qu          0 E=    -162.771486820452     steps=  152 RMS= 0.19156E-02 Markov E=    -162.771486820452     t=        0.0
 mc> Starting run of   90000000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.4401551423E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      2 for CSM=    0.4401551423E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.4401551423E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      4 for CSM=    0.4401551423E-01 iterations=    13
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      5 for CSM=    0.4401551423E-01 iterations=    11
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      6 for CSM=    0.4401551423E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      7 for CSM=    0.4401551423E-01 iterations=    13
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.4401551423E-01 iterations=    12
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      9 for CSM=    0.4401551423E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.4401551423E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     11 for CSM=    0.4401551423E-01 iterations=    11
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     12 for CSM=    0.4401551423E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.4401551423E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.4401551423E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     15 for CSM=    0.4401551423E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     16 for CSM=    0.4401551423E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.4401551423E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     18 for CSM=    0.4401551423E-01 iterations=    25
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     19 for CSM=    0.4401551423E-01 iterations=    22
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.4401551423E-01 iterations=     7
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.4401551423E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     22 for CSM=    0.4401551423E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     23 for CSM=    0.4401551423E-01 iterations=    12
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     24 for CSM=    0.4401551423E-01 iterations=    11
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.4401551423E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     26 for CSM=    0.4401551423E-01 iterations=    12
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.4401551423E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     28 for CSM=    0.4401551423E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.4401551423E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     30 for CSM=    0.4401551423E-01 iterations=     9
gsaveit> putting minimum into save list at position       1 energy, replaces=    -166.7454129        -162.7714868    
Qu          1 E=     -166.7454129259 steps=  115 RMS= 0.14742E-02 t=    0.5399000000E-02 in CSM relaxation     1
symmetrisecsm>     changing current minimum to energy     -166.7454129    
gsaveit> putting minimum into save list at position       1 energy, replaces=    -170.0106883        -166.7454129    
 Qu          2 E=    -170.010688279162     steps=  193 RMS= 0.18981E-02 Markov E=    -166.745412925884     t=        0.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      2 for CSM=    0.2995160141E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.2995160141E-01 iterations=    22
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      4 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      5 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      6 for CSM=    0.2995160141E-01 iterations=    14
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      7 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      9 for CSM=    0.2995160141E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     11 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     12 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.2995160141E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     15 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     16 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     18 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     19 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.2995160141E-01 iterations=    22
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.2995160141E-01 iterations=    22
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     22 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     23 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     24 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     26 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     28 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     30 for CSM=    0.2995160141E-01 iterations=    18
Qu          3 E=     -166.4982040928 steps=   86 RMS= 0.10046E-02 t=    0.1077800000E-01 in CSM relaxation     1
symmetrisecsm> not changing current minimum energy         -170.0106883    
 Qu          4 E=    -169.282672855657     steps=  167 RMS= 0.14093E-02 Markov E=    -170.010688279162     t=        0.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      2 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      4 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      5 for CSM=    0.2995160141E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      6 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      7 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      9 for CSM=    0.2995160141E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.2995160141E-01 iterations=    25
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     11 for CSM=    0.2995160141E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     12 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     15 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     16 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.2995160141E-01 iterations=    26
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     18 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     19 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.2995160141E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     22 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     23 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     24 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.2995160141E-01 iterations=    14
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     26 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     28 for CSM=    0.2995160141E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.2995160141E-01 iterations=    14
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     30 for CSM=    0.2995160141E-01 iterations=    18
Qu          5 E=     -166.4982040928 steps=   86 RMS= 0.10046E-02 t=    0.1585000000E-01 in CSM relaxation     1
symmetrisecsm> not changing current minimum energy         -170.0106883    
 Qu          6 E=    -168.608871838547     steps=  120 RMS= 0.18956E-02 Markov E=    -170.010688279162     t=        0.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      2 for CSM=    0.2995160141E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.2995160141E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      4 for CSM=    0.2995160141E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      5 for CSM=    0.2995160141E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      6 for CSM=    0.2995160141E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      7 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.2995160141E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      9 for CSM=    0.2995160141E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.2995160141E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     11 for CSM=    0.2995160141E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     12 for CSM=    0.2995160141E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.2995160141E-01 iterations=    24
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.2995160141E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     15 for CSM=    0.2995160141E-01 iterations=    11
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     16 for CSM=    0.2995160141E-01 iterations=     7
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.2995160141E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     18 for CSM=    0.2995160141E-01 iterations=     2
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     19 for CSM=    0.2995160141E-01 iterations=    11
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.2995160141E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.2995160141E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     22 for CSM=    0.2995160141E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     23 for CSM=    0.2995160141E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     24 for CSM=    0.2995160141E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.2995160141E-01 iterations=     7
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     26 for CSM=    0.2995160141E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.2995160141E-01 iterations=     8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     28 for CSM=    0.2995160141E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.2995160141E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     30 for CSM=    0.2995160141E-01 iterations=     8
Qu          7 E=     -166.4982040928 steps=   86 RMS= 0.10046E-02 t=    0.2010000000E-01 in CSM relaxation     1
symmetrisecsm> not changing current minimum energy         -170.0106883    
 Qu          8 E=    -168.078938338101     steps=  147 RMS= 0.17652E-02 Markov E=    -170.010688279162     t=        0.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      2 for CSM=    0.2517008733E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      4 for CSM=    0.2517008733E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      5 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      6 for CSM=    0.2517008733E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      7 for CSM=    0.2517008733E-01 iterations=     8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.2517008733E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      9 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     11 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     12 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.2517008733E-01 iterations=     8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     15 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     16 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.2517008733E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     18 for CSM=    0.2517008733E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     19 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.2517008733E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.2517008733E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     22 for CSM=    0.2517008733E-01 iterations=     8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     23 for CSM=    0.2517008733E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     24 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.2517008733E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     26 for CSM=    0.2517008733E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.2517008733E-01 iterations=     8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     28 for CSM=    0.2517008733E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.2517008733E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     30 for CSM=    0.2517008733E-01 iterations=     5
Qu          9 E=     -166.1715971021 steps=   55 RMS= 0.13761E-02 t=    0.2369900000E-01 in CSM relaxation     1
symmetrisecsm> not changing current minimum energy         -168.0789383    
 Qu         10 E=    -167.521984571243     steps=  163 RMS= 0.13491E-02 Markov E=    -168.078938338101     t=        0.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.2122696756E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      2 for CSM=    0.2122696756E-01 iterations=    13
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.2122696756E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      4 for CSM=    0.2122696756E-01 iterations=    12
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      5 for CSM=    0.2122696756E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      6 for CSM=    0.2122696756E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      7 for CSM=    0.2122696756E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.2122696756E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      9 for CSM=    0.2122696756E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.2122696756E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     11 for CSM=    0.2122696756E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     12 for CSM=    0.2122696756E-01 iterations=    12
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.2122696756E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.2122696756E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     15 for CSM=    0.2122696756E-01 iterations=    14
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     16 for CSM=    0.2122696756E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.2122696756E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     18 for CSM=    0.2122696756E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     19 for CSM=    0.2122696756E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.2122696756E-01 iterations=     7
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.2122696756E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     22 for CSM=    0.2122696756E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     23 for CSM=    0.2122696756E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     24 for CSM=    0.2122696756E-01 iterations=    13
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.2122696756E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     26 for CSM=    0.2122696756E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.2122696756E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     28 for CSM=    0.2122696756E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.2122696756E-01 iterations=     8
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     30 for CSM=    0.2122696756E-01 iterations=     4
gsaveit> putting minimum into save list at position       1 energy, replaces=    -170.9620248        -170.0106883    
Qu         11 E=     -170.9620248439 steps=  181 RMS= 0.12150E-02 t=    0.2932400000E-01 in CSM relaxation     1
symmetrisecsm>     changing current minimum to energy     -170.9620248    
 Qu         12 E=    -166.848190511542     steps=  210 RMS= 0.18981E-02 Markov E=    -170.962024843945     t=        0.0
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.6179390333E-11 iterations=    17
Qu         13 E=     -170.9620248700 steps=    0 RMS= 0.11439E-02 t=    0.3160800000E-01 in CSM relaxation     1
symmetrisecsm> not changing current minimum energy         -170.9620248    
 Qu         14 E=    -168.431540151747     steps=  111 RMS= 0.15564E-02 Markov E=    -170.962024843945     t=        0.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.1035426330E-01 iterations=    14
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      2 for CSM=    0.1035426330E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.1035426330E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      4 for CSM=    0.1035426330E-01 iterations=    14
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      5 for CSM=    0.1035426330E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      6 for CSM=    0.1035426330E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      7 for CSM=    0.1035426330E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.1035426330E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      9 for CSM=    0.1035426330E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.1035426330E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     11 for CSM=    0.1035426330E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     12 for CSM=    0.1035426330E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.1035426330E-01 iterations=    19
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.1035426330E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     15 for CSM=    0.1035426330E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     16 for CSM=    0.1035426330E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.1035426330E-01 iterations=    16
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     18 for CSM=    0.1035426330E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     19 for CSM=    0.1035426330E-01 iterations=    28
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.1035426330E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.1035426330E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     22 for CSM=    0.1035426330E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     23 for CSM=    0.1035426330E-01 iterations=    13
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     24 for CSM=    0.1035426330E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.1035426330E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     26 for CSM=    0.1035426330E-01 iterations=    25
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.1035426330E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     28 for CSM=    0.1035426330E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.1035426330E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     30 for CSM=    0.1035426330E-01 iterations=    24
Qu         15 E=     -170.9620245168 steps=   39 RMS= 0.12162E-02 t=    0.3523700000E-01 in CSM relaxation     1
symmetrisecsm>     changing current minimum to energy     -170.9620245    
 Qu         16 E=    -167.834328556906     steps=  188 RMS= 0.18186E-02 Markov E=    -170.962024516776     t=        0.0
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry      1 for CSM=    0.1847167061E-01 iterations=    17
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      2 for CSM=    0.1847167061E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      3 for CSM=    0.1847167061E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      4 for CSM=    0.1847167061E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      5 for CSM=    0.1847167061E-01 iterations=    22
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      6 for CSM=    0.1847167061E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      7 for CSM=    0.1847167061E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      8 for CSM=    0.1847167061E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry      9 for CSM=    0.1847167061E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     10 for CSM=    0.1847167061E-01 iterations=    21
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     11 for CSM=    0.1847167061E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     12 for CSM=    0.1847167061E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     13 for CSM=    0.1847167061E-01 iterations=    18
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     14 for CSM=    0.1847167061E-01 iterations=    20
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     15 for CSM=    0.1847167061E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> accepted CSM geometry     16 for CSM=    0.1847167061E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     17 for CSM=    0.1847167061E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     18 for CSM=    0.1847167061E-01 iterations=    12
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     19 for CSM=    0.1847167061E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     20 for CSM=    0.1847167061E-01 iterations=     3
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     21 for CSM=    0.1847167061E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     22 for CSM=    0.1847167061E-01 iterations=     4
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     23 for CSM=    0.1847167061E-01 iterations=    10
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     24 for CSM=    0.1847167061E-01 iterations=     6
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     25 for CSM=    0.1847167061E-01 iterations=    15
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     26 for CSM=    0.1847167061E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     27 for CSM=    0.1847167061E-01 iterations=     5
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     28 for CSM=    0.1847167061E-01 iterations=     9
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     29 for CSM=    0.1847167061E-01 iterations=    12
minpermdist> NCHOOSE2,NORBIT2,NCHOOSE1,NORBIT1,INVERT=     1     1     1     1     1
symmetrizecsm> rejected CSM geometry     30 for CSM=    0.1847167061E-01 iterations=    10
gsaveit> putting minimum into save list at position       1 energy, replaces=    -173.9284249        -170.9620249    
gsaveit> Target hit after              17 quenches            2333 function calls.
gsaveit> Energy=     -173.9284248611 target=     -173.9284264418
Qu         17 E=     -173.9284248611 steps=   71 RMS= 0.92124E-03 t=    0.3968900000E-01 in CSM relaxation     1
symmetrisecsm>     changing current minimum to energy     -173.9284249    
mc> Acceptance ratio for run=     0.00000 Step=     0.43000 Angular step factor=     0.52000 T=     3.00000
mc> target hit, quenches, function calls, time: 1 18 2333         0.0396810000
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=    -173.9284266     steps=   15 RMS force=  0.5816588E-05 time=        0.04
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -173.9284266    
finalio> time elapsed               0.04 seconds
finalio> Number of potential calls               2351
