
 OPTIM version 24528, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     31
 keywords> Multiple jobs will be run, reading additional starting coordinates from file quench_structures.xyz
 fetchz> LBFGS minimization, maximum steps=    5000

 fetchz>   93 Cartesian coordinates will be optimised for   31 Lennard-Jones+Axilrod-Teller atoms
 fetchz> Axilrod-Teller Z*=  0.00000000

 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Stationary point information will be printed to min.data
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-08 maximum steps=  5000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-09
 fetchz> Number of updates in LBFGS=      100
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19595         1.35459         1.53882        39.12083        44.44126        50.33620
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -132.6588434        0.8270319280E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -132.6588434        0.8269706299E-06 after      1 steps, step:  0.63610E-11
 mylbfgs> Energy and RMS force=    -132.6588434        0.1933785892E-05 after      2 steps, step:  0.14246E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.2006266968E-05 after      3 steps, step:  0.73386E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.6917841799E-06 after      4 steps, step:  0.35215E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.4983653750E-06 after      5 steps, step:  0.16049E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.7733255458E-06 after      6 steps, step:  0.88812E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.8274193265E-06 after      7 steps, step:  0.85919E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1519312042E-05 after      8 steps, step:  0.28765E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.1863039738E-05 after      9 steps, step:  0.38257E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.6671592140E-06 after     10 steps, step:  0.68660E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.5007369516E-06 after     11 steps, step:  0.35055E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.6106869518E-06 after     12 steps, step:  0.66178E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.8500153724E-06 after     13 steps, step:  0.16037E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.4611167814E-06 after     14 steps, step:  0.87096E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3189464990E-06 after     15 steps, step:  0.66573E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3069510076E-06 after     16 steps, step:  0.30582E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.4122754359E-06 after     17 steps, step:  0.68874E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.5492873568E-06 after     18 steps, step:  0.10596E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.3709092988E-06 after     19 steps, step:  0.58883E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3010117411E-06 after     20 steps, step:  0.66403E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3245097574E-06 after     21 steps, step:  0.42004E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1690963545E-06 after     22 steps, step:  0.12864E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1602225478E-06 after     23 steps, step:  0.17843E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1767778740E-06 after     24 steps, step:  0.21695E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.2569161472E-06 after     25 steps, step:  0.41580E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1468264741E-06 after     26 steps, step:  0.22475E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.4861584939E-07 after     27 steps, step:  0.88543E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.4466085771E-07 after     28 steps, step:  0.28471E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.5854795823E-07 after     29 steps, step:  0.72126E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.7262869664E-07 after     30 steps, step:  0.10368E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.6633538529E-07 after     31 steps, step:  0.15043E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3293436939E-07 after     32 steps, step:  0.33201E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.3192405393E-07 after     33 steps, step:  0.23421E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.3080528171E-07 after     34 steps, step:  0.43052E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.8778322569E-07 after     35 steps, step:  0.89290E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.1260554014E-07 after     36 steps, step:  0.20079E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.7754399821E-08 after     37 steps, step:  0.53824E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.7790855856E-08 after     38 steps, step:  0.10582E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.9051967610E-08 after     39 steps, step:  0.14016E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.1879043843E-07 after     40 steps, step:  0.27274E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.5046069749E-08 after     41 steps, step:  0.54017E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.4262851991E-08 after     42 steps, step:  0.30354E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.4560838419E-08 after     43 steps, step:  0.87538E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1376853227E-07 after     44 steps, step:  0.13555E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.2773899504E-08 after     45 steps, step:  0.30142E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1860818458E-08 after     46 steps, step:  0.14512E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1839089674E-08 after     47 steps, step:  0.36228E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1463661112E-08 after     48 steps, step:  0.33533E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.6173219784E-08 after     49 steps, step:  0.48412E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.5941779936E-09 after     50 steps, step:  0.19543E-09
 mylbfgs> Final energy is   -132.65884342604690    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      405.6540744138
 geopt> X component of inertia tensor=           39.1208315616
 geopt> Y component of inertia tensor=           44.4412552345
 geopt> Z component of inertia tensor=           50.3361991721
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19595         1.35459         1.53882        39.12083        44.44126        50.33620
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19595         1.35459         1.53882        39.12083        44.44126        50.33620
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -132.6588434        0.8258083325E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -132.6588434        0.8257476880E-06 after      1 steps, step:  0.63422E-11
 mylbfgs> Energy and RMS force=    -132.6588434        0.1912884161E-05 after      2 steps, step:  0.14241E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.2046316184E-05 after      3 steps, step:  0.76543E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.6850760986E-06 after      4 steps, step:  0.36557E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.5006106634E-06 after      5 steps, step:  0.16023E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.7713683807E-06 after      6 steps, step:  0.90235E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.8216847043E-06 after      7 steps, step:  0.86163E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1651069602E-05 after      8 steps, step:  0.29559E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.2032993345E-05 after      9 steps, step:  0.39441E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.5937138056E-06 after     10 steps, step:  0.97003E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.4957104751E-06 after     11 steps, step:  0.31376E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.6148285956E-06 after     12 steps, step:  0.72906E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1285008784E-05 after     13 steps, step:  0.16176E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.4478350288E-06 after     14 steps, step:  0.72228E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3195657310E-06 after     15 steps, step:  0.46648E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3065286038E-06 after     16 steps, step:  0.42042E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3144496986E-06 after     17 steps, step:  0.74013E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.7333146930E-06 after     18 steps, step:  0.14794E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.5066299377E-06 after     19 steps, step:  0.14652E-06
 mylbfgs> Energy and RMS force=    -132.6588434        0.1984202341E-06 after     20 steps, step:  0.37007E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1522514931E-06 after     21 steps, step:  0.20657E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.2116792677E-06 after     22 steps, step:  0.23025E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1443785308E-06 after     23 steps, step:  0.40563E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1462872041E-06 after     24 steps, step:  0.36121E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.3300898014E-06 after     25 steps, step:  0.31446E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.5350317235E-07 after     26 steps, step:  0.17970E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.4540839219E-07 after     27 steps, step:  0.24591E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.4995702170E-07 after     28 steps, step:  0.96091E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.1139783828E-06 after     29 steps, step:  0.10587E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.4623876373E-07 after     30 steps, step:  0.66118E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.3016755137E-07 after     31 steps, step:  0.64845E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.3242776561E-07 after     32 steps, step:  0.51677E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.3069185768E-07 after     33 steps, step:  0.79760E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.1629141371E-06 after     34 steps, step:  0.11591E-07
 mylbfgs> Energy and RMS force=    -132.6588434        0.1239710833E-07 after     35 steps, step:  0.64608E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.9663652881E-08 after     36 steps, step:  0.73423E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1046038322E-07 after     37 steps, step:  0.16502E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.2646871211E-07 after     38 steps, step:  0.18842E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.8414368005E-08 after     39 steps, step:  0.53006E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.5787842622E-08 after     40 steps, step:  0.67924E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.6863248453E-08 after     41 steps, step:  0.11374E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.6404666938E-08 after     42 steps, step:  0.12637E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.5040429283E-08 after     43 steps, step:  0.20629E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.2409939042E-07 after     44 steps, step:  0.15856E-08
 mylbfgs> Energy and RMS force=    -132.6588434        0.2213337568E-08 after     45 steps, step:  0.99889E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1597125467E-08 after     46 steps, step:  0.98250E-10
 mylbfgs> Energy and RMS force=    -132.6588434        0.1433667052E-08 after     47 steps, step:  0.32557E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1046134685E-08 after     48 steps, step:  0.22379E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1214238865E-08 after     49 steps, step:  0.29413E-09
 mylbfgs> Energy and RMS force=    -132.6588434        0.1470518037E-08 after     50 steps, step:  0.96744E-10
 mylbfgs> Energy and RMS force=    -132.6588434        0.2379119149E-09 after     51 steps, step:  0.84747E-10
 mylbfgs> Final energy is   -132.65884342604700    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      405.6540744128
 geopt> X component of inertia tensor=           39.1208315615
 geopt> Y component of inertia tensor=           44.4412552347
 geopt> Z component of inertia tensor=           50.3361991719
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19595         1.35459         1.53882        39.12083        44.44126        50.33620
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.21708         1.24903         1.60152        37.58906        48.19718        49.46262
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -132.6189568        0.9070191769E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -132.6189568        0.9069173877E-06 after      1 steps, step:  0.76510E-11
 mylbfgs> Energy and RMS force=    -132.6189568        0.9621325928E-06 after      2 steps, step:  0.12534E-06
 mylbfgs> Energy and RMS force=    -132.6189568        0.1179298811E-05 after      3 steps, step:  0.92701E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.8164610116E-06 after      4 steps, step:  0.73481E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.5891529467E-06 after      5 steps, step:  0.33771E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.8050072160E-06 after      6 steps, step:  0.61677E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.4041193937E-06 after      7 steps, step:  0.18803E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.3768793990E-06 after      8 steps, step:  0.12529E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.3020809482E-06 after      9 steps, step:  0.46151E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.3270124334E-06 after     10 steps, step:  0.46817E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.5850538912E-06 after     11 steps, step:  0.51619E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.1078406933E-06 after     12 steps, step:  0.22074E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.9216854638E-07 after     13 steps, step:  0.31966E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.1189497539E-06 after     14 steps, step:  0.13194E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.2423422980E-06 after     15 steps, step:  0.20348E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.1019086205E-06 after     16 steps, step:  0.96697E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.6551228510E-07 after     17 steps, step:  0.98209E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.6127021669E-07 after     18 steps, step:  0.78092E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.1172309168E-06 after     19 steps, step:  0.12182E-07
 mylbfgs> Energy and RMS force=    -132.6189568        0.4791812026E-07 after     20 steps, step:  0.77558E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.3247930216E-07 after     21 steps, step:  0.24596E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.2349737327E-07 after     22 steps, step:  0.41739E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.6541187927E-07 after     23 steps, step:  0.45727E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.1447919231E-07 after     24 steps, step:  0.91963E-09
 mylbfgs> Energy and RMS force=    -132.6189568        0.9649748829E-08 after     25 steps, step:  0.62562E-09
 mylbfgs> Energy and RMS force=    -132.6189568        0.1153949922E-07 after     26 steps, step:  0.13425E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.1696054657E-07 after     27 steps, step:  0.14986E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.1081535164E-07 after     28 steps, step:  0.18834E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.6629003517E-08 after     29 steps, step:  0.10649E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.6286660478E-08 after     30 steps, step:  0.11421E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.6223074877E-08 after     31 steps, step:  0.12080E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.2922394460E-07 after     32 steps, step:  0.21491E-08
 mylbfgs> Energy and RMS force=    -132.6189568        0.2690234039E-08 after     33 steps, step:  0.98935E-09
 mylbfgs> Energy and RMS force=    -132.6189568        0.1852493161E-08 after     34 steps, step:  0.12076E-09
 mylbfgs> Energy and RMS force=    -132.6189568        0.1750933439E-08 after     35 steps, step:  0.24039E-09
 mylbfgs> Energy and RMS force=    -132.6189568        0.1733074832E-08 after     36 steps, step:  0.28182E-09
 mylbfgs> Energy and RMS force=    -132.6189568        0.4319166804E-08 after     37 steps, step:  0.60939E-09
 mylbfgs> Energy and RMS force=    -132.6189568        0.9401493780E-09 after     38 steps, step:  0.18942E-09
 mylbfgs> Final energy is   -132.61895676599200    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      402.3066205239
 geopt> X component of inertia tensor=           37.5890583120
 geopt> Y component of inertia tensor=           48.1971763045
 geopt> Z component of inertia tensor=           49.4626227123
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.21708         1.24903         1.60152        37.58906        48.19718        49.46262
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.13215         1.33333         1.56821        38.38766        45.14998        53.17298
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -131.7904375        0.9082538019E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -131.7904375        0.9080444980E-06 after      1 steps, step:  0.76718E-11
 mylbfgs> Energy and RMS force=    -131.7904375        0.9485104642E-06 after      2 steps, step:  0.57245E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.9459079984E-06 after      3 steps, step:  0.52397E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.1890278771E-05 after      4 steps, step:  0.14106E-06
 mylbfgs> Energy and RMS force=    -131.7904375        0.8258741964E-06 after      5 steps, step:  0.95282E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.6602713776E-06 after      6 steps, step:  0.24720E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.6553837138E-06 after      7 steps, step:  0.86274E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.6378299630E-06 after      8 steps, step:  0.11593E-06
 mylbfgs> Energy and RMS force=    -131.7904375        0.9857235800E-06 after      9 steps, step:  0.24023E-06
 mylbfgs> Energy and RMS force=    -131.7904375        0.6015011894E-06 after     10 steps, step:  0.20683E-06
 mylbfgs> Energy and RMS force=    -131.7904375        0.3761997998E-06 after     11 steps, step:  0.45324E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.3848961875E-06 after     12 steps, step:  0.55282E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.3755907623E-06 after     13 steps, step:  0.43516E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.2986714711E-06 after     14 steps, step:  0.34890E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.5099762614E-06 after     15 steps, step:  0.95820E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.2839980739E-06 after     16 steps, step:  0.28807E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.1723146661E-06 after     17 steps, step:  0.92929E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.1344577752E-06 after     18 steps, step:  0.20429E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.1467841101E-06 after     19 steps, step:  0.20158E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.2850399126E-06 after     20 steps, step:  0.41118E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.7450112619E-07 after     21 steps, step:  0.69383E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.6305585765E-07 after     22 steps, step:  0.37105E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.7245763610E-07 after     23 steps, step:  0.96969E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.1880495865E-06 after     24 steps, step:  0.16414E-07
 mylbfgs> Energy and RMS force=    -131.7904375        0.4532650829E-07 after     25 steps, step:  0.35473E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.3072346531E-07 after     26 steps, step:  0.21947E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.3596863153E-07 after     27 steps, step:  0.55513E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.4514460768E-07 after     28 steps, step:  0.59632E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.4243931961E-07 after     29 steps, step:  0.97363E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.2726243408E-07 after     30 steps, step:  0.28566E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.3306706730E-07 after     31 steps, step:  0.45038E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.4206399303E-07 after     32 steps, step:  0.59941E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.3098906646E-07 after     33 steps, step:  0.89492E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.2538522714E-07 after     34 steps, step:  0.50252E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.2945805912E-07 after     35 steps, step:  0.65003E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.2808217554E-07 after     36 steps, step:  0.53938E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.1769357979E-07 after     37 steps, step:  0.60941E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.1656348927E-07 after     38 steps, step:  0.24311E-08
 mylbfgs> Energy and RMS force=    -131.7904375        0.8537604551E-08 after     39 steps, step:  0.70759E-09
 mylbfgs> Energy and RMS force=    -131.7904375        0.4402728948E-08 after     40 steps, step:  0.60439E-09
 mylbfgs> Energy and RMS force=    -131.7904375        0.3442073705E-08 after     41 steps, step:  0.65649E-09
 mylbfgs> Energy and RMS force=    -131.7904375        0.2789069828E-08 after     42 steps, step:  0.40560E-09
 mylbfgs> Energy and RMS force=    -131.7904375        0.1825857448E-08 after     43 steps, step:  0.11655E-09
 mylbfgs> Energy and RMS force=    -131.7904375        0.1280664054E-08 after     44 steps, step:  0.27498E-09
 mylbfgs> Energy and RMS force=    -131.7904375        0.1664172382E-08 after     45 steps, step:  0.18119E-09
 mylbfgs> Energy and RMS force=    -131.7904375        0.7873625089E-09 after     46 steps, step:  0.14136E-09
 mylbfgs> Final energy is   -131.79043748113630    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      410.7069691868
 geopt> X component of inertia tensor=           38.3876585295
 geopt> Y component of inertia tensor=           45.1499773006
 geopt> Z component of inertia tensor=           53.1729789358
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.13215         1.33333         1.56821        38.38766        45.14998        53.17298
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.20979         1.31417         1.54935        38.85489        45.80803        49.76028
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -131.6129430        0.8654598004E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -131.6129430        0.8651915968E-06 after      1 steps, step:  0.69659E-11
 mylbfgs> Energy and RMS force=    -131.6129430        0.7305167917E-06 after      2 steps, step:  0.36852E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.6968578291E-06 after      3 steps, step:  0.29556E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.7362681521E-06 after      4 steps, step:  0.77440E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.2374669657E-05 after      5 steps, step:  0.13489E-06
 mylbfgs> Energy and RMS force=    -131.6129430        0.5690732844E-06 after      6 steps, step:  0.37008E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.4305665667E-06 after      7 steps, step:  0.16851E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.5288588289E-06 after      8 steps, step:  0.78707E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.4909364119E-06 after      9 steps, step:  0.80858E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.5940811422E-06 after     10 steps, step:  0.15722E-06
 mylbfgs> Energy and RMS force=    -131.6129430        0.2134356192E-05 after     11 steps, step:  0.14073E-06
 mylbfgs> Energy and RMS force=    -131.6129430        0.2477764965E-06 after     12 steps, step:  0.98086E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1869075264E-06 after     13 steps, step:  0.61490E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.2041590569E-06 after     14 steps, step:  0.30654E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1951549249E-06 after     15 steps, step:  0.26657E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.5578019479E-06 after     16 steps, step:  0.58470E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1411762601E-06 after     17 steps, step:  0.10904E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1140071512E-06 after     18 steps, step:  0.65382E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.1501114250E-06 after     19 steps, step:  0.28370E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.2286303956E-06 after     20 steps, step:  0.30809E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1243329707E-06 after     21 steps, step:  0.31496E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1112612693E-06 after     22 steps, step:  0.24474E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1780210449E-06 after     23 steps, step:  0.32770E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.1564096092E-06 after     24 steps, step:  0.27001E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.8642715699E-07 after     25 steps, step:  0.12290E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.8291131300E-07 after     26 steps, step:  0.11415E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.9249610408E-07 after     27 steps, step:  0.99519E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.1026869117E-06 after     28 steps, step:  0.27588E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.9053910400E-07 after     29 steps, step:  0.10984E-07
 mylbfgs> Energy and RMS force=    -131.6129430        0.3349132097E-07 after     30 steps, step:  0.35859E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.2709359206E-07 after     31 steps, step:  0.17224E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.3199773298E-07 after     32 steps, step:  0.38242E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.6691374648E-07 after     33 steps, step:  0.64479E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.2211675715E-07 after     34 steps, step:  0.21809E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.1537361345E-07 after     35 steps, step:  0.15547E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.1698343474E-07 after     36 steps, step:  0.21902E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.1308640921E-07 after     37 steps, step:  0.26526E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.8465187368E-08 after     38 steps, step:  0.28957E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.3552647568E-07 after     39 steps, step:  0.22203E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.3702624331E-08 after     40 steps, step:  0.11490E-08
 mylbfgs> Energy and RMS force=    -131.6129430        0.3040839278E-08 after     41 steps, step:  0.15393E-09
 mylbfgs> Energy and RMS force=    -131.6129430        0.1904203255E-08 after     42 steps, step:  0.62366E-09
 mylbfgs> Energy and RMS force=    -131.6129430        0.3427450638E-08 after     43 steps, step:  0.45078E-09
 mylbfgs> Energy and RMS force=    -131.6129430        0.1190464456E-08 after     44 steps, step:  0.32818E-09
 mylbfgs> Energy and RMS force=    -131.6129430        0.9461232328E-09 after     45 steps, step:  0.78298E-10
 mylbfgs> Final energy is   -131.61294301721190    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      401.4221746402
 geopt> X component of inertia tensor=           38.8548877683
 geopt> Y component of inertia tensor=           45.8080258706
 geopt> Z component of inertia tensor=           49.7602763401
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.20979         1.31417         1.54935        38.85489        45.80803        49.76028
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.20363         1.26898         1.59103        37.83703        47.43932        50.01531
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -131.6205743        0.7536823489E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -131.6205743        0.7535867062E-06 after      1 steps, step:  0.52827E-11
 mylbfgs> Energy and RMS force=    -131.6205743        0.7575475801E-06 after      2 steps, step:  0.75310E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.6132096881E-06 after      3 steps, step:  0.54421E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.7157081331E-06 after      4 steps, step:  0.11936E-06
 mylbfgs> Energy and RMS force=    -131.6205743        0.3434451528E-05 after      5 steps, step:  0.23281E-06
 mylbfgs> Energy and RMS force=    -131.6205743        0.6293204213E-06 after      6 steps, step:  0.82771E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.4409663632E-06 after      7 steps, step:  0.16673E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.3769850744E-06 after      8 steps, step:  0.67483E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.8487936219E-06 after      9 steps, step:  0.64119E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.2608183948E-06 after     10 steps, step:  0.30125E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1938361656E-06 after     11 steps, step:  0.11999E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1904651450E-06 after     12 steps, step:  0.19870E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1437549888E-06 after     13 steps, step:  0.26968E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.2085518728E-06 after     14 steps, step:  0.33190E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.2184758327E-06 after     15 steps, step:  0.30115E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1126075414E-06 after     16 steps, step:  0.73139E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.1080651577E-06 after     17 steps, step:  0.11964E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1318471211E-06 after     18 steps, step:  0.19321E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1709543566E-06 after     19 steps, step:  0.53076E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.5955724391E-06 after     20 steps, step:  0.10233E-06
 mylbfgs> Energy and RMS force=    -131.6205743        0.1755287811E-06 after     21 steps, step:  0.25339E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1164141189E-06 after     22 steps, step:  0.15265E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1320994595E-06 after     23 steps, step:  0.43343E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.2034304155E-06 after     24 steps, step:  0.54279E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.1077221003E-06 after     25 steps, step:  0.66083E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.6216108270E-07 after     26 steps, step:  0.87209E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.6188204352E-07 after     27 steps, step:  0.86454E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.1399985238E-06 after     28 steps, step:  0.13196E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.5116322537E-07 after     29 steps, step:  0.66994E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.3488017120E-07 after     30 steps, step:  0.95236E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.3466980230E-07 after     31 steps, step:  0.81695E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.6430762602E-07 after     32 steps, step:  0.10925E-07
 mylbfgs> Energy and RMS force=    -131.6205743        0.2800577285E-07 after     33 steps, step:  0.94853E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.1697927671E-07 after     34 steps, step:  0.38782E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.1679135891E-07 after     35 steps, step:  0.39634E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.2087540544E-07 after     36 steps, step:  0.28428E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.9119951276E-08 after     37 steps, step:  0.74911E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.6334320804E-08 after     38 steps, step:  0.11751E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.6022370433E-08 after     39 steps, step:  0.10803E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.2011544847E-07 after     40 steps, step:  0.16835E-08
 mylbfgs> Energy and RMS force=    -131.6205743        0.2760788591E-08 after     41 steps, step:  0.79819E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.2070635154E-08 after     42 steps, step:  0.13803E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.2075719940E-08 after     43 steps, step:  0.42499E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.2636151928E-08 after     44 steps, step:  0.37602E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.1333098759E-08 after     45 steps, step:  0.32030E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.1009934335E-08 after     46 steps, step:  0.10247E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.1326603990E-08 after     47 steps, step:  0.22641E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.1969717182E-08 after     48 steps, step:  0.25796E-09
 mylbfgs> Energy and RMS force=    -131.6205743        0.7774214079E-09 after     49 steps, step:  0.10719E-09
 mylbfgs> Final energy is   -131.62057433473560    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      401.9856753024
 geopt> X component of inertia tensor=           37.8370268814
 geopt> Y component of inertia tensor=           47.4393224531
 geopt> Z component of inertia tensor=           50.0153126020
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.20363         1.26898         1.59103        37.83703        47.43932        50.01531
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19847         1.34773         1.53276        39.27549        44.66765        50.23068
 symmetry> The full molecular point group is C s .
 symmetry> The largest Abelian subgroup of the full molecular point group is C s .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     2
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -132.4863505        0.8962571603E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -132.4863505        0.8961944240E-06 after      1 steps, step:  0.74705E-11
 mylbfgs> Energy and RMS force=    -132.4863505        0.1409781284E-05 after      2 steps, step:  0.19775E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.3138419260E-05 after      3 steps, step:  0.12924E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.1655408443E-05 after      4 steps, step:  0.19076E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.7947299907E-06 after      5 steps, step:  0.89994E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.1506994364E-05 after      6 steps, step:  0.18426E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.1630298162E-05 after      7 steps, step:  0.24954E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.3162100812E-05 after      8 steps, step:  0.53823E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.2830007322E-05 after      9 steps, step:  0.16456E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.8052277056E-06 after     10 steps, step:  0.12839E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.5614834760E-06 after     11 steps, step:  0.28254E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.1064979187E-05 after     12 steps, step:  0.12060E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.1136348689E-05 after     13 steps, step:  0.13220E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.2011703280E-05 after     14 steps, step:  0.22827E-06
 mylbfgs> Energy and RMS force=    -132.4863505        0.5896530076E-06 after     15 steps, step:  0.74283E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.2994073668E-06 after     16 steps, step:  0.54237E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.2134948288E-06 after     17 steps, step:  0.14664E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.2619130393E-06 after     18 steps, step:  0.24365E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.1862727575E-06 after     19 steps, step:  0.24871E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.4594731939E-06 after     20 steps, step:  0.33042E-07
 mylbfgs> Energy and RMS force=    -132.4863505        0.8626031350E-07 after     21 steps, step:  0.81568E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.7162619265E-07 after     22 steps, step:  0.25185E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.6130323517E-07 after     23 steps, step:  0.98394E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.1164965479E-06 after     24 steps, step:  0.70581E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.2650649038E-07 after     25 steps, step:  0.20352E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.1906916773E-07 after     26 steps, step:  0.10476E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.2095554696E-07 after     27 steps, step:  0.22552E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.1788939643E-07 after     28 steps, step:  0.26777E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.6566120802E-07 after     29 steps, step:  0.33529E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.5818420722E-08 after     30 steps, step:  0.17776E-08
 mylbfgs> Energy and RMS force=    -132.4863505        0.4390307686E-08 after     31 steps, step:  0.17045E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.4924819238E-08 after     32 steps, step:  0.47617E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.7110576091E-08 after     33 steps, step:  0.46492E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.3306722251E-08 after     34 steps, step:  0.26158E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.2016614721E-08 after     35 steps, step:  0.23749E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.2101285146E-08 after     36 steps, step:  0.15777E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.1911147455E-08 after     37 steps, step:  0.25907E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.4825695070E-08 after     38 steps, step:  0.28168E-09
 mylbfgs> Energy and RMS force=    -132.4863505        0.8114537960E-09 after     39 steps, step:  0.13116E-09
 mylbfgs> Final energy is   -132.48635050079970    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      399.8164776301
 geopt> X component of inertia tensor=           39.2754867953
 geopt> Y component of inertia tensor=           44.6676462215
 geopt> Z component of inertia tensor=           50.2306761369
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19847         1.34773         1.53276        39.27549        44.66765        50.23068
 symmetry> The full molecular point group is C s .
 symmetry> The largest Abelian subgroup of the full molecular point group is C s .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     2

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.05878         1.25798         1.62209        37.11239        47.85427        56.85765
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -130.2049331        0.9608485347E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -130.2049331        0.9606424339E-06 after      1 steps, step:  0.85860E-11
 mylbfgs> Energy and RMS force=    -130.2049331        0.7437309825E-06 after      2 steps, step:  0.66684E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.6197617661E-06 after      3 steps, step:  0.45889E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.1354576338E-05 after      4 steps, step:  0.83665E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.6020252961E-06 after      5 steps, step:  0.29640E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.5700545942E-06 after      6 steps, step:  0.40392E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.5857567349E-06 after      7 steps, step:  0.59847E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.5876301984E-06 after      8 steps, step:  0.10178E-06
 mylbfgs> Energy and RMS force=    -130.2049331        0.2040766544E-05 after      9 steps, step:  0.18521E-06
 mylbfgs> Energy and RMS force=    -130.2049331        0.2781976141E-06 after     10 steps, step:  0.60832E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.1966402841E-06 after     11 steps, step:  0.10924E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.1726720011E-06 after     12 steps, step:  0.29250E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.1652146953E-06 after     13 steps, step:  0.22702E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.2087240494E-06 after     14 steps, step:  0.37163E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.1263279142E-06 after     15 steps, step:  0.77217E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.7774117214E-07 after     16 steps, step:  0.72317E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.6191550586E-07 after     17 steps, step:  0.69704E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.8717148336E-07 after     18 steps, step:  0.12307E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.1596067873E-06 after     19 steps, step:  0.18307E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.5116174655E-07 after     20 steps, step:  0.48426E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.3677832005E-07 after     21 steps, step:  0.36053E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.3654548995E-07 after     22 steps, step:  0.47890E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.3253928689E-07 after     23 steps, step:  0.68069E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.8927202827E-07 after     24 steps, step:  0.12072E-07
 mylbfgs> Energy and RMS force=    -130.2049331        0.2286285747E-07 after     25 steps, step:  0.50848E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.1678729501E-07 after     26 steps, step:  0.19072E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.1586104708E-07 after     27 steps, step:  0.34455E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.6060476623E-07 after     28 steps, step:  0.64485E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.1007933955E-07 after     29 steps, step:  0.14326E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.6776416474E-08 after     30 steps, step:  0.57972E-09
 mylbfgs> Energy and RMS force=    -130.2049331        0.5389958203E-08 after     31 steps, step:  0.12041E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.4690483332E-08 after     32 steps, step:  0.99900E-09
 mylbfgs> Energy and RMS force=    -130.2049331        0.2227406578E-07 after     33 steps, step:  0.18715E-08
 mylbfgs> Energy and RMS force=    -130.2049331        0.2678172181E-08 after     34 steps, step:  0.71972E-09
 mylbfgs> Energy and RMS force=    -130.2049331        0.2103982711E-08 after     35 steps, step:  0.13380E-09
 mylbfgs> Energy and RMS force=    -130.2049331        0.1657250489E-08 after     36 steps, step:  0.45332E-09
 mylbfgs> Energy and RMS force=    -130.2049331        0.5083454491E-08 after     37 steps, step:  0.39375E-09
 mylbfgs> Energy and RMS force=    -130.2049331        0.1107246331E-08 after     38 steps, step:  0.11759E-09
 mylbfgs> Energy and RMS force=    -130.2049331        0.6860623531E-09 after     39 steps, step:  0.73723E-10
 mylbfgs> Final energy is   -130.20493306116500    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      405.6613289583
 geopt> X component of inertia tensor=           37.1123863507
 geopt> Y component of inertia tensor=           47.8542658165
 geopt> Z component of inertia tensor=           56.8576544273
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.05878         1.25798         1.62209        37.11239        47.85427        56.85765
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.09996         1.33813         1.56897        38.36885        44.98800        54.72921
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -130.5072829        0.8611648235E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -130.5072829        0.8609749223E-06 after      1 steps, step:  0.68969E-11
 mylbfgs> Energy and RMS force=    -130.5072829        0.8251951734E-06 after      2 steps, step:  0.51894E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.8814207177E-06 after      3 steps, step:  0.47906E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.1084109139E-05 after      4 steps, step:  0.11829E-06
 mylbfgs> Energy and RMS force=    -130.5072829        0.1216394150E-05 after      5 steps, step:  0.96436E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.3469725618E-06 after      6 steps, step:  0.43121E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.3113049170E-06 after      7 steps, step:  0.99679E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.4041920759E-06 after      8 steps, step:  0.52940E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.3944860957E-06 after      9 steps, step:  0.64351E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.4860286636E-06 after     10 steps, step:  0.13848E-06
 mylbfgs> Energy and RMS force=    -130.5072829        0.1614131901E-05 after     11 steps, step:  0.12992E-06
 mylbfgs> Energy and RMS force=    -130.5072829        0.2039075086E-06 after     12 steps, step:  0.82466E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.1493524695E-06 after     13 steps, step:  0.61939E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.1424011703E-06 after     14 steps, step:  0.22621E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.1500890403E-06 after     15 steps, step:  0.24867E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.5766143837E-06 after     16 steps, step:  0.57467E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.1104891963E-06 after     17 steps, step:  0.96114E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.8248023848E-07 after     18 steps, step:  0.40177E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.1070327344E-06 after     19 steps, step:  0.18395E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.1149949371E-06 after     20 steps, step:  0.25091E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.5108630762E-06 after     21 steps, step:  0.47761E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.5923657825E-07 after     22 steps, step:  0.16851E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.3825113043E-07 after     23 steps, step:  0.19269E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.4249075543E-07 after     24 steps, step:  0.57369E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.5719504607E-07 after     25 steps, step:  0.63318E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.4636727789E-07 after     26 steps, step:  0.10160E-07
 mylbfgs> Energy and RMS force=    -130.5072829        0.2460259949E-07 after     27 steps, step:  0.31449E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.2605233990E-07 after     28 steps, step:  0.27792E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.3186389271E-07 after     29 steps, step:  0.31729E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.2774815831E-07 after     30 steps, step:  0.60931E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.2919891926E-07 after     31 steps, step:  0.45349E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.1173673693E-07 after     32 steps, step:  0.12317E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.1040370694E-07 after     33 steps, step:  0.62304E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.9896580792E-08 after     34 steps, step:  0.16259E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.2484715964E-07 after     35 steps, step:  0.28358E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.6226927488E-08 after     36 steps, step:  0.54804E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.4075287485E-08 after     37 steps, step:  0.39295E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.4462330503E-08 after     38 steps, step:  0.73704E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.5150631619E-08 after     39 steps, step:  0.98048E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.1848974698E-07 after     40 steps, step:  0.26961E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.3714075501E-08 after     41 steps, step:  0.53841E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.2837839537E-08 after     42 steps, step:  0.22355E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.3106000030E-08 after     43 steps, step:  0.66962E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.6200902231E-08 after     44 steps, step:  0.10674E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.3591508660E-08 after     45 steps, step:  0.10714E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.2457507076E-08 after     46 steps, step:  0.10494E-08
 mylbfgs> Energy and RMS force=    -130.5072829        0.3315378345E-08 after     47 steps, step:  0.85646E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.3516451222E-08 after     48 steps, step:  0.55822E-09
 mylbfgs> Energy and RMS force=    -130.5072829        0.7742247157E-09 after     49 steps, step:  0.32914E-09
 mylbfgs> Final energy is   -130.50728290803660    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      406.4372612325
 geopt> X component of inertia tensor=           38.3688520401
 geopt> Y component of inertia tensor=           44.9879988757
 geopt> Z component of inertia tensor=           54.7292122655
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.09996         1.33813         1.56897        38.36885        44.98800        54.72921
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.22384         1.34007         1.42331        42.29556        44.92284        49.18917
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -130.2877311        0.8823554212E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -130.2877311        0.8821662210E-06 after      1 steps, step:  0.72405E-11
 mylbfgs> Energy and RMS force=    -130.2877311        0.8320227390E-06 after      2 steps, step:  0.56488E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.8329182530E-06 after      3 steps, step:  0.49610E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.1046210314E-05 after      4 steps, step:  0.13188E-06
 mylbfgs> Energy and RMS force=    -130.2877311        0.2378198955E-05 after      5 steps, step:  0.17993E-06
 mylbfgs> Energy and RMS force=    -130.2877311        0.4465139869E-06 after      6 steps, step:  0.79888E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.3655880839E-06 after      7 steps, step:  0.11768E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.3538106135E-06 after      8 steps, step:  0.57838E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.2150617118E-06 after      9 steps, step:  0.49536E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.6455680733E-06 after     10 steps, step:  0.42442E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.9302068533E-07 after     11 steps, step:  0.99658E-08
 mylbfgs> Energy and RMS force=    -130.2877311        0.7036112219E-07 after     12 steps, step:  0.36477E-08
 mylbfgs> Energy and RMS force=    -130.2877311        0.4316028024E-07 after     13 steps, step:  0.11365E-07
 mylbfgs> Energy and RMS force=    -130.2877311        0.7295561920E-07 after     14 steps, step:  0.68169E-08
 mylbfgs> Energy and RMS force=    -130.2877311        0.2363521207E-07 after     15 steps, step:  0.31786E-08
 mylbfgs> Energy and RMS force=    -130.2877311        0.1440447911E-07 after     16 steps, step:  0.19102E-08
 mylbfgs> Energy and RMS force=    -130.2877311        0.1236245086E-07 after     17 steps, step:  0.20689E-08
 mylbfgs> Energy and RMS force=    -130.2877311        0.3109091051E-07 after     18 steps, step:  0.27407E-08
 mylbfgs> Energy and RMS force=    -130.2877311        0.9354089686E-08 after     19 steps, step:  0.60244E-09
 mylbfgs> Energy and RMS force=    -130.2877311        0.6645014396E-08 after     20 steps, step:  0.54425E-09
 mylbfgs> Energy and RMS force=    -130.2877311        0.6133615896E-08 after     21 steps, step:  0.90713E-09
 mylbfgs> Energy and RMS force=    -130.2877311        0.3878425220E-08 after     22 steps, step:  0.96770E-09
 mylbfgs> Energy and RMS force=    -130.2877311        0.3737291198E-08 after     23 steps, step:  0.88975E-09
 mylbfgs> Energy and RMS force=    -130.2877311        0.5515498344E-08 after     24 steps, step:  0.46269E-09
 mylbfgs> Energy and RMS force=    -130.2877311        0.1284241288E-08 after     25 steps, step:  0.22982E-09
 mylbfgs> Energy and RMS force=    -130.2877311        0.7715769558E-09 after     26 steps, step:  0.69468E-10
 mylbfgs> Final energy is   -130.28773107148980    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      418.5728757924
 geopt> X component of inertia tensor=           42.2955635971
 geopt> Y component of inertia tensor=           44.9228372421
 geopt> Z component of inertia tensor=           49.1891688193
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.22384         1.34007         1.42331        42.29556        44.92284        49.18917
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> Start coordinates overwritten from file quench_structures.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.27609         1.36772         1.39589        43.12638        44.01471        47.17508
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -131.0655336        0.8993628964E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -131.0655336        0.8990589246E-06 after      1 steps, step:  0.75223E-11
 mylbfgs> Energy and RMS force=    -131.0655336        0.6241138980E-06 after      2 steps, step:  0.33179E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.6950858569E-06 after      3 steps, step:  0.25126E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.5798087455E-06 after      4 steps, step:  0.76249E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.1237541104E-05 after      5 steps, step:  0.11175E-06
 mylbfgs> Energy and RMS force=    -131.0655336        0.3446751314E-06 after      6 steps, step:  0.64895E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.2429774105E-06 after      7 steps, step:  0.16464E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.2164625643E-06 after      8 steps, step:  0.30898E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.7178486531E-06 after      9 steps, step:  0.52809E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.1349574707E-06 after     10 steps, step:  0.10354E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.9772895668E-07 after     11 steps, step:  0.47140E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.9705424387E-07 after     12 steps, step:  0.12866E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.8437291220E-07 after     13 steps, step:  0.15461E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.1727970219E-06 after     14 steps, step:  0.19926E-07
 mylbfgs> Energy and RMS force=    -131.0655336        0.5213891393E-07 after     15 steps, step:  0.47215E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.1847268909E-07 after     16 steps, step:  0.36701E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.1387612522E-07 after     17 steps, step:  0.80365E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.1780060225E-07 after     18 steps, step:  0.22943E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.1685714040E-07 after     19 steps, step:  0.28343E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.6801254836E-07 after     20 steps, step:  0.45826E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.6115457669E-08 after     21 steps, step:  0.24226E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.4544944256E-08 after     22 steps, step:  0.20766E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.5120175792E-08 after     23 steps, step:  0.66644E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.5452746242E-08 after     24 steps, step:  0.73066E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.1535822867E-07 after     25 steps, step:  0.18392E-08
 mylbfgs> Energy and RMS force=    -131.0655336        0.3490164049E-08 after     26 steps, step:  0.38421E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.2836728495E-08 after     27 steps, step:  0.17545E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.3223971415E-08 after     28 steps, step:  0.62572E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.2662111780E-08 after     29 steps, step:  0.65922E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.6312117978E-08 after     30 steps, step:  0.72425E-09
 mylbfgs> Energy and RMS force=    -131.0655336        0.9940588003E-09 after     31 steps, step:  0.33659E-09
 mylbfgs> Final energy is   -131.06553357473820    
 geopt> Value below calculated from true hessian
 geopt> Number of zero/imaginary eigenvalues assumed to be      6
 geopt> calling MASSWT
 geopt> Log product of       87 positive Hessian eigenvalues=      415.4759431406
 geopt> X component of inertia tensor=           43.1263836433
 geopt> Y component of inertia tensor=           44.0147081785
 geopt> Z component of inertia tensor=           47.1750836629
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.27609         1.36772         1.39589        43.12638        44.01471        47.17508
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1

 geopt>                          **** CONVERGED ****

 OPTIM> End of multijob coordinates

 Elapsed time=                                 0.49
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=               474 time=           0.01 %=  1.7
 OPTIM> # of energy+gradient+Hessian calls=        11 time=           0.00 %=  0.2
