OPTIM version 35151, 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 92 getparams> Number of optimisation degrees of freedom 276 keyword> WARNING *** no congeom file found. Will use end point minima only. keywords> Adjusting QCI spring constant every 5 steps by factor 1.010000000 for spacing deviation 10.00000000 % min/max= 1.0000 40.000 keyword> QCISB true. SBM.INP file for constraints in QCI. Only one-bead supported. keyword> DNEB for distance < 5.00 and after 1000 cycles fetchz> Hybrid EF/BFGS transition state search, maximum steps= 20000 maximum tangent space steps= 3 or 25 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> No Hessian: Rayleigh-Ritz max steps= 50 RMS < 0.0001 and |% change|< 1.0 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 NEWNEBT= T fetchz> Coordinates of second point read from file finish SYSTEM 276 Cartesian coordinates will be optimised for 92 SBM sites 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> Using QCI potential for initial interpolation in each cycle with absolute distance change tolerance 0.00100 extra distance before turning on constraint potential 1.10000 after switch 0.05000 constraint spring constant= 1.00000 image distance spring constant= 15.00000 repulsion factor between unconstrained atoms= 1.00000 repulsion cutoff will be the minimum of 14.00000 and the shortest distance in the end points fraction for restoring true potential= 0.00000 maximum separation of atoms in sequence for constraint= 2259 minimum separation of atoms in sequence for repulsion= 0 maximum optimization steps for constrained potential= 300000 initial # images for constrained potential, maximum, check interval= 50 50 501 number of interpolation attempts and initial image increment= 20 12 RMS gradient per image tolerance for constrained potential= 1.50000 maximum optimization steps for constrained/real potential= 2000 maximum steps for relaxation after adding a new atom before backtrack= 400000 maximum number of constraints per atom= 20 maximum energy per image for convergence during constraint potential phase= 1.000000000 interval for checking repulsive interactions= 100 multiple of cutoff for repulsion neighbour list= 1.2500000000 not adding terms for constraint internal minima Minimum and Maximum image separations: 0.50000 1.50000 fetchz> Pathways will be calculated saving 100 frames on each side fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times 0.0000 fetchz> RMS convergence reset to 0.5000000000E-05 for LBFGS and EF phases for consistency fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.50000000E-05 maximum steps= 1000000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-03 fetchz> Number of updates in LBFGS= 200 fetchz> Number of updates in XLBFGS= 4 fetchz> Number of updates in mind= 4 fetchz> Number of updates in neb= 4 fetchz> Number of updates in qci= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.2000 fetchz> Maximum step size in XLBFGS= 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 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.00479 0.00664 0.00916 6572.50173 9072.42759 12562.89327 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 Calculations will use a Structure-Based model For more information on Structure-Based models, see: Software: Noel, et al. PLOS Comput Biol 12, e1004794, 2016 Reading the forcefield from SBM.INP NCswitch,NCcut 10.00000 10.99999 Reading electrostatic parameters 332.00000 80.00000 0.10000 12.00000 15.00000 92 atoms 201 contacts 92 ATOMS 91 bonds 90 angles 89 dihedrals 0 exclusions 0 position restraints OPTIM> Initial energy= -170.1823052 RMS force= 0.1726083827 OPTIM> Final energy = -194.7942533 RMS force= 0.1639703556 OPTIM> Bad endpoints supplied - RMS force too big! OPTIM> Acceptable RMS force would be less or equal to 0.5000000000E-05 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -170.1823052 0.1726083827 after 0 steps mylbfgs> Energy and RMS force= -170.2915313 0.1996256841 after 1 steps, step: 0.10000 energy increase: -170.291531280034 to -170.269093366817 decreasing step to 0.49795710E-02 mylbfgs> Energy and RMS force= -170.3026263 0.1573265455 after 2 steps, step: 0.49796E-02 mylbfgs> Energy and RMS force= -170.3275145 0.5079695521E-01 after 3 steps, step: 0.18819E-01 mylbfgs> Energy and RMS force= -170.3313160 0.4329467140E-01 after 4 steps, step: 0.66155E-02 mylbfgs> Energy and RMS force= -170.3406436 0.5209316566E-01 after 5 steps, step: 0.24540E-01 mylbfgs> Energy and RMS force= -170.3446202 0.1180509251 after 6 steps, step: 0.39809E-01 mylbfgs> Energy and RMS force= -170.3524708 0.4342361478E-01 after 7 steps, step: 0.83884E-02 mylbfgs> Energy and RMS force= -170.3554327 0.3223189343E-01 after 8 steps, step: 0.87861E-02 mylbfgs> Energy and RMS force= -170.3584261 0.3859974950E-01 after 9 steps, step: 0.13716E-01 mylbfgs> Energy and RMS force= -170.3644339 0.5453051725E-01 after 10 steps, step: 0.32045E-01 mylbfgs> Energy and RMS force= -170.3662784 0.1016309162 after 11 steps, step: 0.59315E-01 mylbfgs> Energy and RMS force= -170.3722823 0.2771600167E-01 after 12 steps, step: 0.86516E-02 mylbfgs> Energy and RMS force= -170.3733793 0.1834967354E-01 after 13 steps, step: 0.41665E-02 mylbfgs> Energy and RMS force= -170.3743379 0.1857019821E-01 after 14 steps, step: 0.62976E-02 mylbfgs> Energy and RMS force= -170.3759489 0.2774074544E-01 after 15 steps, step: 0.14281E-01 mylbfgs> Energy and RMS force= -170.3774834 0.3801620487E-01 after 16 steps, step: 0.26132E-01 mylbfgs> Energy and RMS force= -170.3788692 0.1912108873E-01 after 17 steps, step: 0.87452E-02 mylbfgs> Energy and RMS force= -170.3795821 0.1297829470E-01 after 18 steps, step: 0.66661E-02 mylbfgs> Energy and RMS force= -170.3799464 0.1485745532E-01 after 19 steps, step: 0.48591E-02 mylbfgs> Energy and RMS force= -170.3805628 0.1438798600E-01 after 20 steps, step: 0.87657E-02 mylbfgs> Energy and RMS force= -170.3811782 0.1628867012E-01 after 21 steps, step: 0.12338E-01 mylbfgs> Energy and RMS force= -170.3811471 0.2726596836E-01 after 22 steps, step: 0.12282E-01 mylbfgs> Energy and RMS force= -170.3816018 0.7597788781E-02 after 23 steps, step: 0.52735E-02 mylbfgs> Energy and RMS force= -170.3817111 0.6841869238E-02 after 24 steps, step: 0.12113E-02 mylbfgs> Energy and RMS force= -170.3820980 0.1101229007E-01 after 25 steps, step: 0.64386E-02 mylbfgs> Energy and RMS force= -170.3824165 0.1311293060E-01 after 26 steps, step: 0.94833E-02 mylbfgs> Energy and RMS force= -170.3823823 0.2459065049E-01 after 27 steps, step: 0.17705E-01 mylbfgs> Energy and RMS force= -170.3827446 0.5656840422E-02 after 28 steps, step: 0.45113E-02 mylbfgs> Energy and RMS force= -170.3828041 0.5137175087E-02 after 29 steps, step: 0.10294E-02 mylbfgs> Energy and RMS force= -170.3829451 0.8084773294E-02 after 30 steps, step: 0.38946E-02 mylbfgs> Energy and RMS force= -170.3831216 0.1077822098E-01 after 31 steps, step: 0.64521E-02 mylbfgs> Energy and RMS force= -170.3831999 0.1835772413E-01 after 32 steps, step: 0.13669E-01 mylbfgs> Energy and RMS force= -170.3834062 0.6019909549E-02 after 33 steps, step: 0.16702E-02 mylbfgs> Energy and RMS force= -170.3834719 0.4860504672E-02 after 34 steps, step: 0.15064E-02 mylbfgs> Energy and RMS force= -170.3835428 0.6296868069E-02 after 35 steps, step: 0.27400E-02 mylbfgs> Energy and RMS force= -170.3836607 0.7599914232E-02 after 36 steps, step: 0.54637E-02 mylbfgs> Energy and RMS force= -170.3836706 0.1794370728E-01 after 37 steps, step: 0.11150E-01 mylbfgs> Energy and RMS force= -170.3838402 0.5339960521E-02 after 38 steps, step: 0.12244E-02 mylbfgs> Energy and RMS force= -170.3838858 0.3875378611E-02 after 39 steps, step: 0.11522E-02 mylbfgs> Energy and RMS force= -170.3839487 0.5613278771E-02 after 40 steps, step: 0.30143E-02 mylbfgs> Energy and RMS force= -170.3840317 0.7000220867E-02 after 41 steps, step: 0.47116E-02 mylbfgs> Energy and RMS force= -170.3841360 0.9772378153E-02 after 42 steps, step: 0.94946E-02 mylbfgs> Energy and RMS force= -170.3842013 0.6394616364E-02 after 43 steps, step: 0.77855E-02 mylbfgs> Energy and RMS force= -170.3842461 0.2971006935E-02 after 44 steps, step: 0.22173E-02 mylbfgs> Energy and RMS force= -170.3842768 0.3567203546E-02 after 45 steps, step: 0.11048E-02 mylbfgs> Energy and RMS force= -170.3843214 0.5239971812E-02 after 46 steps, step: 0.22956E-02 mylbfgs> Energy and RMS force= -170.3843734 0.8016179168E-02 after 47 steps, step: 0.60999E-02 mylbfgs> Energy and RMS force= -170.3844272 0.4149866122E-02 after 48 steps, step: 0.48378E-02 mylbfgs> Energy and RMS force= -170.3844515 0.2546474975E-02 after 49 steps, step: 0.22386E-02 mylbfgs> Energy and RMS force= -170.3844709 0.3178056780E-02 after 50 steps, step: 0.23579E-02 mylbfgs> Energy and RMS force= -170.3844917 0.4205187083E-02 after 51 steps, step: 0.22816E-02 mylbfgs> Energy and RMS force= -170.3845312 0.4712380551E-02 after 52 steps, step: 0.42036E-02 mylbfgs> Energy and RMS force= -170.3845481 0.9069059080E-02 after 53 steps, step: 0.57652E-02 mylbfgs> Energy and RMS force= -170.3845913 0.2807860971E-02 after 54 steps, step: 0.98480E-03 mylbfgs> Energy and RMS force= -170.3846048 0.2020358202E-02 after 55 steps, step: 0.82587E-03 mylbfgs> Energy and RMS force= -170.3846216 0.3116916188E-02 after 56 steps, step: 0.12776E-02 mylbfgs> Energy and RMS force= -170.3846477 0.3925788173E-02 after 57 steps, step: 0.27846E-02 mylbfgs> Energy and RMS force= -170.3846878 0.4636629594E-02 after 58 steps, step: 0.58721E-02 mylbfgs> Energy and RMS force= -170.3846977 0.6778026279E-02 after 59 steps, step: 0.10267E-01 mylbfgs> Energy and RMS force= -170.3847367 0.1972173626E-02 after 60 steps, step: 0.22275E-02 mylbfgs> Energy and RMS force= -170.3847490 0.2237911704E-02 after 61 steps, step: 0.63937E-03 mylbfgs> Energy and RMS force= -170.3847706 0.3213378605E-02 after 62 steps, step: 0.22320E-02 mylbfgs> Energy and RMS force= -170.3847807 0.7025589058E-02 after 63 steps, step: 0.47346E-02 mylbfgs> Energy and RMS force= -170.3848110 0.2774072531E-02 after 64 steps, step: 0.19760E-02 mylbfgs> Energy and RMS force= -170.3848271 0.1853686121E-02 after 65 steps, step: 0.23837E-02 mylbfgs> Energy and RMS force= -170.3848413 0.2590936818E-02 after 66 steps, step: 0.29541E-02 mylbfgs> Energy and RMS force= -170.3848601 0.2958816987E-02 after 67 steps, step: 0.35708E-02 mylbfgs> Energy and RMS force= -170.3848679 0.8174894580E-02 after 68 steps, step: 0.70812E-02 mylbfgs> Energy and RMS force= -170.3849031 0.2450268652E-02 after 69 steps, step: 0.14745E-02 mylbfgs> Energy and RMS force= -170.3849157 0.1737747293E-02 after 70 steps, step: 0.83501E-03 mylbfgs> Energy and RMS force= -170.3849311 0.2664420706E-02 after 71 steps, step: 0.18896E-02 mylbfgs> Energy and RMS force= -170.3849491 0.2888935262E-02 after 72 steps, step: 0.30060E-02 mylbfgs> Energy and RMS force= -170.3849763 0.5658860170E-02 after 73 steps, step: 0.73975E-02 mylbfgs> Energy and RMS force= -170.3850027 0.1944642012E-02 after 74 steps, step: 0.65685E-02 mylbfgs> Energy and RMS force= -170.3850132 0.1472748772E-02 after 75 steps, step: 0.66693E-03 mylbfgs> Energy and RMS force= -170.3850247 0.2246118682E-02 after 76 steps, step: 0.14925E-02 mylbfgs> Energy and RMS force= -170.3850302 0.3873777803E-02 after 77 steps, step: 0.29764E-02 mylbfgs> Energy and RMS force= -170.3850406 0.1743652609E-02 after 78 steps, step: 0.62270E-03 mylbfgs> Energy and RMS force= -170.3850495 0.1371158043E-02 after 79 steps, step: 0.18897E-02 mylbfgs> Energy and RMS force= -170.3850554 0.1822440089E-02 after 80 steps, step: 0.18535E-02 mylbfgs> Energy and RMS force= -170.3850672 0.1841314304E-02 after 81 steps, step: 0.31786E-02 mylbfgs> Energy and RMS force= -170.3850827 0.4216306254E-02 after 82 steps, step: 0.56940E-02 mylbfgs> Energy and RMS force= -170.3850995 0.1591943695E-02 after 83 steps, step: 0.44749E-02 mylbfgs> Energy and RMS force= -170.3851056 0.9692743039E-03 after 84 steps, step: 0.81642E-03 mylbfgs> Energy and RMS force= -170.3851098 0.1229228842E-02 after 85 steps, step: 0.95526E-03 mylbfgs> Energy and RMS force= -170.3851154 0.1622351918E-02 after 86 steps, step: 0.15143E-02 mylbfgs> Energy and RMS force= -170.3851239 0.1620384044E-02 after 87 steps, step: 0.24573E-02 mylbfgs> Energy and RMS force= -170.3851224 0.5060733834E-02 after 88 steps, step: 0.60029E-02 mylbfgs> Energy and RMS force= -170.3851383 0.1045391146E-02 after 89 steps, step: 0.44789E-03 mylbfgs> Energy and RMS force= -170.3851402 0.8373951291E-03 after 90 steps, step: 0.35967E-03 mylbfgs> Energy and RMS force= -170.3851468 0.1253931410E-02 after 91 steps, step: 0.10466E-02 mylbfgs> Energy and RMS force= -170.3851514 0.2371126351E-02 after 92 steps, step: 0.23667E-02 mylbfgs> Energy and RMS force= -170.3851568 0.1395642290E-02 after 93 steps, step: 0.14144E-02 mylbfgs> Energy and RMS force= -170.3851616 0.9778085034E-03 after 94 steps, step: 0.23054E-02 mylbfgs> Energy and RMS force= -170.3851650 0.1096566786E-02 after 95 steps, step: 0.16984E-02 mylbfgs> Energy and RMS force= -170.3851704 0.1693980494E-02 after 96 steps, step: 0.30091E-02 mylbfgs> Energy and RMS force= -170.3851759 0.1468316726E-02 after 97 steps, step: 0.20991E-02 mylbfgs> Energy and RMS force= -170.3851807 0.1148533864E-02 after 98 steps, step: 0.11837E-02 mylbfgs> Energy and RMS force= -170.3851843 0.1554479417E-02 after 99 steps, step: 0.13694E-02 mylbfgs> Energy and RMS force= -170.3851874 0.1020131140E-02 after 100 steps, step: 0.49919E-03 mylbfgs> Energy and RMS force= -170.3851906 0.1148806180E-02 after 101 steps, step: 0.88866E-03 mylbfgs> Energy and RMS force= -170.3851951 0.1330208415E-02 after 102 steps, step: 0.22139E-02 mylbfgs> Energy and RMS force= -170.3851953 0.2965919826E-02 after 103 steps, step: 0.28676E-02 mylbfgs> Energy and RMS force= -170.3852002 0.9929349672E-03 after 104 steps, step: 0.30268E-03 mylbfgs> Energy and RMS force= -170.3852020 0.6820079226E-03 after 105 steps, step: 0.43190E-03 mylbfgs> Energy and RMS force= -170.3852050 0.1143999881E-02 after 106 steps, step: 0.11517E-02 mylbfgs> Energy and RMS force= -170.3852085 0.1422058661E-02 after 107 steps, step: 0.16303E-02 mylbfgs> Energy and RMS force= -170.3852154 0.1378136702E-02 after 108 steps, step: 0.31458E-02 mylbfgs> Energy and RMS force= -170.3851870 0.7811563840E-02 after 109 steps, step: 0.69940E-02 mylbfgs> Energy and RMS force= -170.3852228 0.8067857850E-03 after 110 steps, step: 0.27614E-02 mylbfgs> Energy and RMS force= -170.3852243 0.6822027341E-03 after 111 steps, step: 0.21583E-03 mylbfgs> Energy and RMS force= -170.3852281 0.9267942538E-03 after 112 steps, step: 0.14255E-02 mylbfgs> Energy and RMS force= -170.3852314 0.9602514674E-03 after 113 steps, step: 0.16917E-02 mylbfgs> Energy and RMS force= -170.3852315 0.2675263020E-02 after 114 steps, step: 0.53114E-02 mylbfgs> Energy and RMS force= -170.3852374 0.6448422284E-03 after 115 steps, step: 0.92705E-03 mylbfgs> Energy and RMS force= -170.3852383 0.6036112752E-03 after 116 steps, step: 0.23768E-03 mylbfgs> Energy and RMS force= -170.3852403 0.9064414376E-03 after 117 steps, step: 0.93512E-03 mylbfgs> Energy and RMS force= -170.3852415 0.1166200283E-02 after 118 steps, step: 0.13408E-02 mylbfgs> Energy and RMS force= -170.3852430 0.5175238163E-03 after 119 steps, step: 0.32635E-03 mylbfgs> Energy and RMS force= -170.3852440 0.5181637540E-03 after 120 steps, step: 0.72950E-03 mylbfgs> Energy and RMS force= -170.3852449 0.5803300577E-03 after 121 steps, step: 0.71813E-03 mylbfgs> Energy and RMS force= -170.3852451 0.1771773743E-02 after 122 steps, step: 0.16839E-02 mylbfgs> Energy and RMS force= -170.3852472 0.4878428934E-03 after 123 steps, step: 0.26421E-03 mylbfgs> Energy and RMS force= -170.3852478 0.3466294421E-03 after 124 steps, step: 0.15365E-03 mylbfgs> Energy and RMS force= -170.3852485 0.4706103198E-03 after 125 steps, step: 0.40420E-03 mylbfgs> Energy and RMS force= -170.3852494 0.4853893173E-03 after 126 steps, step: 0.63156E-03 mylbfgs> Energy and RMS force= -170.3852484 0.2073669472E-02 after 127 steps, step: 0.18885E-02 mylbfgs> Energy and RMS force= -170.3852512 0.3787178263E-03 after 128 steps, step: 0.21808E-03 mylbfgs> Energy and RMS force= -170.3852516 0.3044813237E-03 after 129 steps, step: 0.11970E-03 mylbfgs> Energy and RMS force= -170.3852523 0.4114122694E-03 after 130 steps, step: 0.58990E-03 mylbfgs> Energy and RMS force= -170.3852527 0.9660345635E-03 after 131 steps, step: 0.85041E-03 mylbfgs> Energy and RMS force= -170.3852536 0.4474381225E-03 after 132 steps, step: 0.36641E-03 mylbfgs> Energy and RMS force= -170.3852543 0.3350482829E-03 after 133 steps, step: 0.57101E-03 mylbfgs> Energy and RMS force= -170.3852547 0.3817252788E-03 after 134 steps, step: 0.50201E-03 mylbfgs> Energy and RMS force= -170.3852555 0.6142992938E-03 after 135 steps, step: 0.85949E-03 mylbfgs> Energy and RMS force= -170.3852563 0.3568485720E-03 after 136 steps, step: 0.12048E-02 mylbfgs> Energy and RMS force= -170.3852569 0.3245283515E-03 after 137 steps, step: 0.30978E-03 mylbfgs> Energy and RMS force= -170.3852575 0.5648418665E-03 after 138 steps, step: 0.57364E-03 mylbfgs> Energy and RMS force= -170.3852579 0.5016320808E-03 after 139 steps, step: 0.49628E-03 mylbfgs> Energy and RMS force= -170.3852583 0.3405953221E-03 after 140 steps, step: 0.19783E-03 mylbfgs> Energy and RMS force= -170.3852591 0.4294275629E-03 after 141 steps, step: 0.99688E-03 mylbfgs> Energy and RMS force= -170.3852594 0.4467008670E-03 after 142 steps, step: 0.49794E-03 mylbfgs> Energy and RMS force= -170.3852598 0.2628968709E-03 after 143 steps, step: 0.71598E-03 mylbfgs> Energy and RMS force= -170.3852601 0.3424379082E-03 after 144 steps, step: 0.35273E-03 mylbfgs> Energy and RMS force= -170.3852605 0.4690106780E-03 after 145 steps, step: 0.39354E-03 mylbfgs> Energy and RMS force= -170.3852611 0.5526098632E-03 after 146 steps, step: 0.59965E-03 mylbfgs> Energy and RMS force= -170.3852609 0.1208459502E-02 after 147 steps, step: 0.13515E-02 mylbfgs> Energy and RMS force= -170.3852619 0.3072122514E-03 after 148 steps, step: 0.14416E-03 mylbfgs> Energy and RMS force= -170.3852620 0.2026198211E-03 after 149 steps, step: 0.11429E-03 mylbfgs> Energy and RMS force= -170.3852623 0.3169497521E-03 after 150 steps, step: 0.32873E-03 mylbfgs> Energy and RMS force= -170.3852625 0.4153683131E-03 after 151 steps, step: 0.43682E-03 mylbfgs> Energy and RMS force= -170.3852630 0.4088735794E-03 after 152 steps, step: 0.79439E-03 mylbfgs> Energy and RMS force= -170.3852618 0.1529954006E-02 after 153 steps, step: 0.13203E-02 mylbfgs> Energy and RMS force= -170.3852634 0.2005902527E-03 after 154 steps, step: 0.62739E-03 mylbfgs> Energy and RMS force= -170.3852635 0.1673132058E-03 after 155 steps, step: 0.54823E-04 mylbfgs> Energy and RMS force= -170.3852637 0.3079832547E-03 after 156 steps, step: 0.21418E-03 mylbfgs> Energy and RMS force= -170.3852639 0.3612708886E-03 after 157 steps, step: 0.29986E-03 mylbfgs> Energy and RMS force= -170.3852641 0.7848697832E-03 after 158 steps, step: 0.96434E-03 mylbfgs> Energy and RMS force= -170.3852645 0.2344566648E-03 after 159 steps, step: 0.38256E-03 mylbfgs> Energy and RMS force= -170.3852646 0.1678009419E-03 after 160 steps, step: 0.18418E-03 mylbfgs> Energy and RMS force= -170.3852648 0.2805248640E-03 after 161 steps, step: 0.36209E-03 mylbfgs> Energy and RMS force= -170.3852650 0.3283953608E-03 after 162 steps, step: 0.38530E-03 mylbfgs> Energy and RMS force= -170.3852652 0.5862045464E-03 after 163 steps, step: 0.78211E-03 mylbfgs> Energy and RMS force= -170.3852655 0.1776397144E-03 after 164 steps, step: 0.35039E-03 mylbfgs> Energy and RMS force= -170.3852656 0.1527625697E-03 after 165 steps, step: 0.99114E-04 mylbfgs> Energy and RMS force= -170.3852657 0.2527225926E-03 after 166 steps, step: 0.16790E-03 mylbfgs> Energy and RMS force= -170.3852659 0.2858330652E-03 after 167 steps, step: 0.27559E-03 mylbfgs> Energy and RMS force= -170.3852658 0.6443678088E-03 after 168 steps, step: 0.84626E-03 mylbfgs> Energy and RMS force= -170.3852662 0.1651624406E-03 after 169 steps, step: 0.10872E-03 mylbfgs> Energy and RMS force= -170.3852662 0.1404219102E-03 after 170 steps, step: 0.12216E-03 mylbfgs> Energy and RMS force= -170.3852664 0.2400209765E-03 after 171 steps, step: 0.31362E-03 mylbfgs> Energy and RMS force= -170.3852665 0.3130057125E-03 after 172 steps, step: 0.40038E-03 mylbfgs> Energy and RMS force= -170.3852667 0.4122787646E-03 after 173 steps, step: 0.77136E-03 mylbfgs> Energy and RMS force= -170.3852669 0.3445316509E-03 after 174 steps, step: 0.88931E-03 mylbfgs> Energy and RMS force= -170.3852671 0.1632690333E-03 after 175 steps, step: 0.17978E-03 mylbfgs> Energy and RMS force= -170.3852672 0.2261585727E-03 after 176 steps, step: 0.15325E-03 mylbfgs> Energy and RMS force= -170.3852674 0.2882503678E-03 after 177 steps, step: 0.20398E-03 mylbfgs> Energy and RMS force= -170.3852676 0.4186987004E-03 after 178 steps, step: 0.75082E-03 mylbfgs> Energy and RMS force= -170.3852678 0.2552418260E-03 after 179 steps, step: 0.82496E-03 mylbfgs> Energy and RMS force= -170.3852679 0.1503979732E-03 after 180 steps, step: 0.15584E-03 mylbfgs> Energy and RMS force= -170.3852680 0.2209185396E-03 after 181 steps, step: 0.33867E-03 mylbfgs> Energy and RMS force= -170.3852681 0.2813081282E-03 after 182 steps, step: 0.28831E-03 mylbfgs> Energy and RMS force= -170.3852683 0.3552812897E-03 after 183 steps, step: 0.79523E-03 mylbfgs> Energy and RMS force= -170.3852685 0.4317869072E-03 after 184 steps, step: 0.80164E-03 mylbfgs> Energy and RMS force= -170.3852687 0.1990195705E-03 after 185 steps, step: 0.98708E-04 mylbfgs> Energy and RMS force= -170.3852688 0.2009726659E-03 after 186 steps, step: 0.14644E-03 mylbfgs> Energy and RMS force= -170.3852689 0.2680991710E-03 after 187 steps, step: 0.20121E-03 mylbfgs> Energy and RMS force= -170.3852691 0.3076808036E-03 after 188 steps, step: 0.69503E-03 mylbfgs> Energy and RMS force= -170.3852689 0.9516635724E-03 after 189 steps, step: 0.11899E-02 mylbfgs> Energy and RMS force= -170.3852694 0.2207751845E-03 after 190 steps, step: 0.11960E-03 mylbfgs> Energy and RMS force= -170.3852695 0.1275502027E-03 after 191 steps, step: 0.14351E-03 mylbfgs> Energy and RMS force= -170.3852696 0.1929718031E-03 after 192 steps, step: 0.42898E-03 mylbfgs> Energy and RMS force= -170.3852697 0.2263669764E-03 after 193 steps, step: 0.33950E-03 mylbfgs> Energy and RMS force= -170.3852699 0.2380888174E-03 after 194 steps, step: 0.72415E-03 mylbfgs> Energy and RMS force= -170.3852697 0.7569342765E-03 after 195 steps, step: 0.12566E-02 mylbfgs> Energy and RMS force= -170.3852701 0.1318760863E-03 after 196 steps, step: 0.49146E-03 mylbfgs> Energy and RMS force= -170.3852702 0.1304890786E-03 after 197 steps, step: 0.54554E-04 mylbfgs> Energy and RMS force= -170.3852703 0.1681237202E-03 after 198 steps, step: 0.25160E-03 mylbfgs> Energy and RMS force= -170.3852704 0.3853614178E-03 after 199 steps, step: 0.55177E-03 mylbfgs> Energy and RMS force= -170.3852705 0.1758121982E-03 after 200 steps, step: 0.38501E-03 mylbfgs> Energy and RMS force= -170.3852707 0.1344657932E-03 after 201 steps, step: 0.56008E-03 mylbfgs> Energy and RMS force= -170.3852707 0.1798369804E-03 after 202 steps, step: 0.43737E-03 mylbfgs> Energy and RMS force= -170.3852709 0.2595979657E-03 after 203 steps, step: 0.59130E-03 mylbfgs> Energy and RMS force= -170.3852710 0.2122415702E-03 after 204 steps, step: 0.78956E-03 mylbfgs> Energy and RMS force= -170.3852711 0.1396473827E-03 after 205 steps, step: 0.15360E-03 mylbfgs> Energy and RMS force= -170.3852712 0.1737689380E-03 after 206 steps, step: 0.19567E-03 mylbfgs> Energy and RMS force= -170.3852713 0.1972121123E-03 after 207 steps, step: 0.19618E-03 mylbfgs> Energy and RMS force= -170.3852714 0.1465403074E-03 after 208 steps, step: 0.51816E-03 mylbfgs> Energy and RMS force= -170.3852715 0.2755724953E-03 after 209 steps, step: 0.91395E-03 mylbfgs> Energy and RMS force= -170.3852716 0.2269867639E-03 after 210 steps, step: 0.58026E-03 mylbfgs> Energy and RMS force= -170.3852716 0.1693582538E-03 after 211 steps, step: 0.68993E-04 mylbfgs> Energy and RMS force= -170.3852717 0.1055192055E-03 after 212 steps, step: 0.18480E-03 mylbfgs> Energy and RMS force= -170.3852717 0.1308175699E-03 after 213 steps, step: 0.10871E-03 mylbfgs> Energy and RMS force= -170.3852718 0.1576296721E-03 after 214 steps, step: 0.13483E-03 mylbfgs> Energy and RMS force= -170.3852719 0.2688282336E-03 after 215 steps, step: 0.44692E-03 mylbfgs> Energy and RMS force= -170.3852719 0.3314282928E-03 after 216 steps, step: 0.59569E-03 mylbfgs> Energy and RMS force= -170.3852720 0.1195826778E-03 after 217 steps, step: 0.11373E-03 mylbfgs> Energy and RMS force= -170.3852720 0.8113704978E-04 after 218 steps, step: 0.14843E-03 mylbfgs> Energy and RMS force= -170.3852720 0.9202312948E-04 after 219 steps, step: 0.13781E-03 mylbfgs> Energy and RMS force= -170.3852721 0.1141397649E-03 after 220 steps, step: 0.26844E-03 mylbfgs> Energy and RMS force= -170.3852721 0.2589116976E-03 after 221 steps, step: 0.34851E-03 mylbfgs> Energy and RMS force= -170.3852722 0.1101720259E-03 after 222 steps, step: 0.23408E-03 mylbfgs> Energy and RMS force= -170.3852722 0.6568155974E-04 after 223 steps, step: 0.94038E-04 mylbfgs> Energy and RMS force= -170.3852722 0.8319553025E-04 after 224 steps, step: 0.10885E-03 mylbfgs> Energy and RMS force= -170.3852722 0.1456282410E-03 after 225 steps, step: 0.10908E-03 mylbfgs> Energy and RMS force= -170.3852723 0.1314837045E-03 after 226 steps, step: 0.14127E-03 mylbfgs> Energy and RMS force= -170.3852723 0.1797641139E-03 after 227 steps, step: 0.41962E-03 mylbfgs> Energy and RMS force= -170.3852724 0.9844552904E-04 after 228 steps, step: 0.24764E-03 mylbfgs> Energy and RMS force= -170.3852724 0.7968728744E-04 after 229 steps, step: 0.21940E-04 mylbfgs> Energy and RMS force= -170.3852724 0.9699213973E-04 after 230 steps, step: 0.97555E-04 mylbfgs> Energy and RMS force= -170.3852724 0.2602412735E-03 after 231 steps, step: 0.29321E-03 mylbfgs> Energy and RMS force= -170.3852725 0.9499962439E-04 after 232 steps, step: 0.50004E-04 mylbfgs> Energy and RMS force= -170.3852725 0.6900981165E-04 after 233 steps, step: 0.10209E-03 mylbfgs> Energy and RMS force= -170.3852725 0.8092392307E-04 after 234 steps, step: 0.14866E-03 mylbfgs> Energy and RMS force= -170.3852725 0.9781811923E-04 after 235 steps, step: 0.24537E-03 mylbfgs> Energy and RMS force= -170.3852725 0.4405248767E-03 after 236 steps, step: 0.50082E-03 mylbfgs> Energy and RMS force= -170.3852726 0.1164970826E-03 after 237 steps, step: 0.40061E-04 mylbfgs> Energy and RMS force= -170.3852726 0.7553359589E-04 after 238 steps, step: 0.41337E-04 mylbfgs> Energy and RMS force= -170.3852727 0.8601383577E-04 after 239 steps, step: 0.12228E-03 mylbfgs> Energy and RMS force= -170.3852727 0.1392990181E-03 after 240 steps, step: 0.17221E-03 mylbfgs> Energy and RMS force= -170.3852727 0.9156411337E-04 after 241 steps, step: 0.24464E-03 mylbfgs> Energy and RMS force= -170.3852727 0.7703906648E-04 after 242 steps, step: 0.20655E-03 mylbfgs> Energy and RMS force= -170.3852728 0.1549445621E-03 after 243 steps, step: 0.29889E-03 mylbfgs> Energy and RMS force= -170.3852728 0.1100891454E-03 after 244 steps, step: 0.16849E-03 mylbfgs> Energy and RMS force= -170.3852728 0.1097563645E-03 after 245 steps, step: 0.17855E-03 mylbfgs> Energy and RMS force= -170.3852729 0.1464740126E-03 after 246 steps, step: 0.27388E-03 mylbfgs> Energy and RMS force= -170.3852729 0.1741636070E-03 after 247 steps, step: 0.25775E-03 mylbfgs> Energy and RMS force= -170.3852729 0.9052489958E-04 after 248 steps, step: 0.34140E-04 mylbfgs> Energy and RMS force= -170.3852729 0.8160486874E-04 after 249 steps, step: 0.70605E-04 mylbfgs> Energy and RMS force= -170.3852730 0.1278451689E-03 after 250 steps, step: 0.20613E-03 mylbfgs> Energy and RMS force= -170.3852730 0.1253284116E-03 after 251 steps, step: 0.35494E-03 mylbfgs> Energy and RMS force= -170.3852730 0.3231202213E-03 after 252 steps, step: 0.55124E-03 mylbfgs> Energy and RMS force= -170.3852731 0.9351416643E-04 after 253 steps, step: 0.72132E-04 mylbfgs> Energy and RMS force= -170.3852731 0.6533587615E-04 after 254 steps, step: 0.45168E-04 mylbfgs> Energy and RMS force= -170.3852731 0.1055424693E-03 after 255 steps, step: 0.15813E-03 mylbfgs> Energy and RMS force= -170.3852732 0.9625682343E-04 after 256 steps, step: 0.20042E-03 mylbfgs> Energy and RMS force= -170.3852732 0.2977709130E-03 after 257 steps, step: 0.39139E-03 mylbfgs> Energy and RMS force= -170.3852732 0.8427313574E-04 after 258 steps, step: 0.65866E-04 mylbfgs> Energy and RMS force= -170.3852732 0.7479259550E-04 after 259 steps, step: 0.61649E-04 mylbfgs> Energy and RMS force= -170.3852733 0.1243103173E-03 after 260 steps, step: 0.24018E-03 mylbfgs> Energy and RMS force= -170.3852733 0.1267169338E-03 after 261 steps, step: 0.29048E-03 mylbfgs> Energy and RMS force= -170.3852733 0.3198952513E-03 after 262 steps, step: 0.78726E-03 mylbfgs> Energy and RMS force= -170.3852734 0.7835334434E-04 after 263 steps, step: 0.19347E-03 mylbfgs> Energy and RMS force= -170.3852734 0.8109719444E-04 after 264 steps, step: 0.23368E-04 mylbfgs> Energy and RMS force= -170.3852734 0.1224099943E-03 after 265 steps, step: 0.19377E-03 mylbfgs> Energy and RMS force= -170.3852734 0.1786672269E-03 after 266 steps, step: 0.30000E-03 mylbfgs> Energy and RMS force= -170.3852735 0.8025937048E-04 after 267 steps, step: 0.33545E-03 mylbfgs> Energy and RMS force= -170.3852735 0.6382827598E-04 after 268 steps, step: 0.17143E-03 mylbfgs> Energy and RMS force= -170.3852735 0.9296548843E-04 after 269 steps, step: 0.16776E-03 mylbfgs> Energy and RMS force= -170.3852735 0.1230520826E-03 after 270 steps, step: 0.16070E-03 mylbfgs> Energy and RMS force= -170.3852735 0.7726318024E-04 after 271 steps, step: 0.13125E-03 mylbfgs> Energy and RMS force= -170.3852736 0.7900347276E-04 after 272 steps, step: 0.11897E-03 mylbfgs> Energy and RMS force= -170.3852736 0.1133735225E-03 after 273 steps, step: 0.11131E-03 mylbfgs> Energy and RMS force= -170.3852736 0.1168802324E-03 after 274 steps, step: 0.19429E-03 mylbfgs> Energy and RMS force= -170.3852736 0.2035133312E-03 after 275 steps, step: 0.34182E-03 mylbfgs> Energy and RMS force= -170.3852736 0.5771933455E-04 after 276 steps, step: 0.29289E-04 mylbfgs> Energy and RMS force= -170.3852736 0.5207500868E-04 after 277 steps, step: 0.20040E-04 mylbfgs> Energy and RMS force= -170.3852737 0.7966839848E-04 after 278 steps, step: 0.73573E-04 mylbfgs> Energy and RMS force= -170.3852737 0.1022259418E-03 after 279 steps, step: 0.13885E-03 mylbfgs> Energy and RMS force= -170.3852737 0.2013739229E-03 after 280 steps, step: 0.29395E-03 mylbfgs> Energy and RMS force= -170.3852737 0.6855588961E-04 after 281 steps, step: 0.12602E-03 mylbfgs> Energy and RMS force= -170.3852737 0.4390826867E-04 after 282 steps, step: 0.37833E-04 mylbfgs> Energy and RMS force= -170.3852737 0.6125463955E-04 after 283 steps, step: 0.66685E-04 mylbfgs> Energy and RMS force= -170.3852737 0.7857422996E-04 after 284 steps, step: 0.88628E-04 mylbfgs> Energy and RMS force= -170.3852738 0.1086379650E-03 after 285 steps, step: 0.23424E-03 mylbfgs> Energy and RMS force= -170.3852738 0.1630955801E-03 after 286 steps, step: 0.32487E-03 mylbfgs> Energy and RMS force= -170.3852738 0.4864129708E-04 after 287 steps, step: 0.98101E-04 mylbfgs> Energy and RMS force= -170.3852738 0.4047079037E-04 after 288 steps, step: 0.23468E-04 mylbfgs> Energy and RMS force= -170.3852738 0.5834464163E-04 after 289 steps, step: 0.41899E-04 mylbfgs> Energy and RMS force= -170.3852738 0.7211124471E-04 after 290 steps, step: 0.86989E-04 mylbfgs> Energy and RMS force= -170.3852738 0.1319259735E-03 after 291 steps, step: 0.23091E-03 mylbfgs> Energy and RMS force= -170.3852738 0.4903425148E-04 after 292 steps, step: 0.38953E-04 mylbfgs> Energy and RMS force= -170.3852738 0.4705697938E-04 after 293 steps, step: 0.44101E-04 mylbfgs> Energy and RMS force= -170.3852738 0.6402172174E-04 after 294 steps, step: 0.72698E-04 mylbfgs> Energy and RMS force= -170.3852738 0.7004906282E-04 after 295 steps, step: 0.11402E-03 mylbfgs> Energy and RMS force= -170.3852739 0.9831130318E-04 after 296 steps, step: 0.20270E-03 mylbfgs> Energy and RMS force= -170.3852739 0.6227400842E-04 after 297 steps, step: 0.26632E-03 mylbfgs> Energy and RMS force= -170.3852739 0.4494670848E-04 after 298 steps, step: 0.22875E-04 mylbfgs> Energy and RMS force= -170.3852739 0.6436202331E-04 after 299 steps, step: 0.59829E-04 mylbfgs> Energy and RMS force= -170.3852739 0.1031102829E-03 after 300 steps, step: 0.13126E-03 mylbfgs> Energy and RMS force= -170.3852739 0.5624658044E-04 after 301 steps, step: 0.57624E-04 mylbfgs> Energy and RMS force= -170.3852739 0.4493450630E-04 after 302 steps, step: 0.14241E-03 mylbfgs> Energy and RMS force= -170.3852739 0.5910350592E-04 after 303 steps, step: 0.87221E-04 mylbfgs> Energy and RMS force= -170.3852739 0.7829480681E-04 after 304 steps, step: 0.23832E-03 mylbfgs> Energy and RMS force= -170.3852739 0.2037962819E-03 after 305 steps, step: 0.31947E-03 mylbfgs> Energy and RMS force= -170.3852740 0.5864772605E-04 after 306 steps, step: 0.51845E-04 mylbfgs> Energy and RMS force= -170.3852740 0.3478570719E-04 after 307 steps, step: 0.33622E-04 mylbfgs> Energy and RMS force= -170.3852740 0.4789128179E-04 after 308 steps, step: 0.37702E-04 mylbfgs> Energy and RMS force= -170.3852740 0.6289535668E-04 after 309 steps, step: 0.69474E-04 mylbfgs> Energy and RMS force= -170.3852740 0.8198537267E-04 after 310 steps, step: 0.22925E-03 mylbfgs> Energy and RMS force= -170.3852740 0.1868968376E-03 after 311 steps, step: 0.37175E-03 mylbfgs> Energy and RMS force= -170.3852740 0.4089904112E-04 after 312 steps, step: 0.92001E-04 mylbfgs> Energy and RMS force= -170.3852740 0.3298098163E-04 after 313 steps, step: 0.29147E-04 mylbfgs> Energy and RMS force= -170.3852740 0.5341251051E-04 after 314 steps, step: 0.97304E-04 mylbfgs> Energy and RMS force= -170.3852740 0.6942935856E-04 after 315 steps, step: 0.11723E-03 mylbfgs> Energy and RMS force= -170.3852740 0.1096122520E-03 after 316 steps, step: 0.27010E-03 mylbfgs> Energy and RMS force= -170.3852741 0.4499575651E-04 after 317 steps, step: 0.43169E-04 mylbfgs> Energy and RMS force= -170.3852741 0.4150448822E-04 after 318 steps, step: 0.31800E-04 mylbfgs> Energy and RMS force= -170.3852741 0.5368049306E-04 after 319 steps, step: 0.49193E-04 mylbfgs> Energy and RMS force= -170.3852741 0.6957347224E-04 after 320 steps, step: 0.12241E-03 mylbfgs> Energy and RMS force= -170.3852741 0.1312186826E-03 after 321 steps, step: 0.28002E-03 mylbfgs> Energy and RMS force= -170.3852741 0.5798752949E-04 after 322 steps, step: 0.11269E-03 mylbfgs> Energy and RMS force= -170.3852741 0.3808250118E-04 after 323 steps, step: 0.51281E-04 mylbfgs> Energy and RMS force= -170.3852741 0.4462065642E-04 after 324 steps, step: 0.80682E-04 mylbfgs> Energy and RMS force= -170.3852741 0.5970338616E-04 after 325 steps, step: 0.95784E-04 mylbfgs> Energy and RMS force= -170.3852741 0.7958341568E-04 after 326 steps, step: 0.23527E-03 mylbfgs> Energy and RMS force= -170.3852741 0.1313909253E-03 after 327 steps, step: 0.26850E-03 mylbfgs> Energy and RMS force= -170.3852741 0.4988862061E-04 after 328 steps, step: 0.44213E-04 mylbfgs> Energy and RMS force= -170.3852741 0.3238055944E-04 after 329 steps, step: 0.20749E-04 mylbfgs> Energy and RMS force= -170.3852742 0.4033068531E-04 after 330 steps, step: 0.42374E-04 mylbfgs> Energy and RMS force= -170.3852742 0.4999808785E-04 after 331 steps, step: 0.10101E-03 mylbfgs> Energy and RMS force= -170.3852742 0.8573386934E-04 after 332 steps, step: 0.20634E-03 mylbfgs> Energy and RMS force= -170.3852742 0.4231396488E-04 after 333 steps, step: 0.13717E-03 mylbfgs> Energy and RMS force= -170.3852742 0.2993050617E-04 after 334 steps, step: 0.21876E-04 mylbfgs> Energy and RMS force= -170.3852742 0.3618970314E-04 after 335 steps, step: 0.43612E-04 mylbfgs> Energy and RMS force= -170.3852742 0.4797236777E-04 after 336 steps, step: 0.63538E-04 mylbfgs> Energy and RMS force= -170.3852742 0.3269352902E-04 after 337 steps, step: 0.26031E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2622492091E-04 after 338 steps, step: 0.75273E-04 mylbfgs> Energy and RMS force= -170.3852742 0.3374256285E-04 after 339 steps, step: 0.50020E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2433771100E-04 after 340 steps, step: 0.60103E-04 mylbfgs> Energy and RMS force= -170.3852742 0.3721022481E-04 after 341 steps, step: 0.67844E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2512540405E-04 after 342 steps, step: 0.49164E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2191598899E-04 after 343 steps, step: 0.12894E-04 mylbfgs> Energy and RMS force= -170.3852742 0.3936602835E-04 after 344 steps, step: 0.51860E-04 mylbfgs> Energy and RMS force= -170.3852742 0.3911210728E-04 after 345 steps, step: 0.61087E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2283831585E-04 after 346 steps, step: 0.17245E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1837246966E-04 after 347 steps, step: 0.51209E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2462980212E-04 after 348 steps, step: 0.47475E-04 mylbfgs> Energy and RMS force= -170.3852742 0.3905583087E-04 after 349 steps, step: 0.80639E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2949332432E-04 after 350 steps, step: 0.81407E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1736978543E-04 after 351 steps, step: 0.17100E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2038377162E-04 after 352 steps, step: 0.22590E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2732056371E-04 after 353 steps, step: 0.23654E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2544914977E-04 after 354 steps, step: 0.53968E-04 mylbfgs> Energy and RMS force= -170.3852742 0.6168737307E-04 after 355 steps, step: 0.10079E-03 mylbfgs> Energy and RMS force= -170.3852742 0.1975335603E-04 after 356 steps, step: 0.44807E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1664563612E-04 after 357 steps, step: 0.17886E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2141611580E-04 after 358 steps, step: 0.36237E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2681033891E-04 after 359 steps, step: 0.58026E-04 mylbfgs> Energy and RMS force= -170.3852742 0.5147641801E-04 after 360 steps, step: 0.10406E-03 mylbfgs> Energy and RMS force= -170.3852742 0.1502581383E-04 after 361 steps, step: 0.23761E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1517424746E-04 after 362 steps, step: 0.74958E-05 mylbfgs> Energy and RMS force= -170.3852742 0.2163103458E-04 after 363 steps, step: 0.22050E-04 mylbfgs> Energy and RMS force= -170.3852742 0.4323953958E-04 after 364 steps, step: 0.57906E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2163952055E-04 after 365 steps, step: 0.44967E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1643991654E-04 after 366 steps, step: 0.47172E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1991516990E-04 after 367 steps, step: 0.47312E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2818901580E-04 after 368 steps, step: 0.66020E-04 mylbfgs> Energy and RMS force= -170.3852742 0.2800729093E-04 after 369 steps, step: 0.78027E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1648321088E-04 after 370 steps, step: 0.15716E-04 mylbfgs> Energy and RMS force= -170.3852742 0.1822604248E-04 after 371 steps, step: 0.19969E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2248096841E-04 after 372 steps, step: 0.17117E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2274194605E-04 after 373 steps, step: 0.46725E-04 mylbfgs> Energy and RMS force= -170.3852743 0.7645092791E-04 after 374 steps, step: 0.13157E-03 mylbfgs> Energy and RMS force= -170.3852743 0.1793077697E-04 after 375 steps, step: 0.10864E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1248834889E-04 after 376 steps, step: 0.95289E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1721772958E-04 after 377 steps, step: 0.39122E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2107233280E-04 after 378 steps, step: 0.47466E-04 mylbfgs> Energy and RMS force= -170.3852743 0.5918985493E-04 after 379 steps, step: 0.10940E-03 mylbfgs> Energy and RMS force= -170.3852743 0.1376261122E-04 after 380 steps, step: 0.24126E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1065101502E-04 after 381 steps, step: 0.59381E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1347431228E-04 after 382 steps, step: 0.16329E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2067772363E-04 after 383 steps, step: 0.29187E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1434623195E-04 after 384 steps, step: 0.51671E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1173986716E-04 after 385 steps, step: 0.32861E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2026520509E-04 after 386 steps, step: 0.43154E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1469694710E-04 after 387 steps, step: 0.11921E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1213005387E-04 after 388 steps, step: 0.79115E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1448561574E-04 after 389 steps, step: 0.20223E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1881950653E-04 after 390 steps, step: 0.24223E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1478849664E-04 after 391 steps, step: 0.25211E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1600221270E-04 after 392 steps, step: 0.53745E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1614492338E-04 after 393 steps, step: 0.26828E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1249497253E-04 after 394 steps, step: 0.29330E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1095962935E-04 after 395 steps, step: 0.19190E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1345290677E-04 after 396 steps, step: 0.24750E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1475572357E-04 after 397 steps, step: 0.48662E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2090230239E-04 after 398 steps, step: 0.41739E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1200682162E-04 after 399 steps, step: 0.19886E-04 mylbfgs> Energy and RMS force= -170.3852743 0.9112655201E-05 after 400 steps, step: 0.12248E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1093202994E-04 after 401 steps, step: 0.84917E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1497393736E-04 after 402 steps, step: 0.23520E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1549184231E-04 after 403 steps, step: 0.27815E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1014812323E-04 after 404 steps, step: 0.23248E-04 mylbfgs> Energy and RMS force= -170.3852743 0.9666080769E-05 after 405 steps, step: 0.26625E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1162817976E-04 after 406 steps, step: 0.16881E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1577685362E-04 after 407 steps, step: 0.35745E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2363025556E-04 after 408 steps, step: 0.44812E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1359923189E-04 after 409 steps, step: 0.19597E-04 mylbfgs> Energy and RMS force= -170.3852743 0.9054832933E-05 after 410 steps, step: 0.11531E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1123811797E-04 after 411 steps, step: 0.14068E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1495863290E-04 after 412 steps, step: 0.22979E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1409141441E-04 after 413 steps, step: 0.38299E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1377803689E-04 after 414 steps, step: 0.34890E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1175342115E-04 after 415 steps, step: 0.22366E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1423222768E-04 after 416 steps, step: 0.18744E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2082426472E-04 after 417 steps, step: 0.25994E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1393247953E-04 after 418 steps, step: 0.34483E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1173783141E-04 after 419 steps, step: 0.27637E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1494682787E-04 after 420 steps, step: 0.28454E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1817665888E-04 after 421 steps, step: 0.36399E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1718429476E-04 after 422 steps, step: 0.53978E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2344905024E-04 after 423 steps, step: 0.56134E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1531599794E-04 after 424 steps, step: 0.16026E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1710749889E-04 after 425 steps, step: 0.12949E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1718461592E-04 after 426 steps, step: 0.30358E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2830194190E-04 after 427 steps, step: 0.58743E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1260927784E-04 after 428 steps, step: 0.35663E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1168187613E-04 after 429 steps, step: 0.21312E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1777335686E-04 after 430 steps, step: 0.38252E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2368340309E-04 after 431 steps, step: 0.47458E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1463135020E-04 after 432 steps, step: 0.35276E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1036732543E-04 after 433 steps, step: 0.17649E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1382612687E-04 after 434 steps, step: 0.12294E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1663802348E-04 after 435 steps, step: 0.18151E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2374372771E-04 after 436 steps, step: 0.50954E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1719708896E-04 after 437 steps, step: 0.51832E-04 mylbfgs> Energy and RMS force= -170.3852743 0.9235110351E-05 after 438 steps, step: 0.10662E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1111314608E-04 after 439 steps, step: 0.15640E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1372353690E-04 after 440 steps, step: 0.18587E-04 mylbfgs> Energy and RMS force= -170.3852743 0.2070253837E-04 after 441 steps, step: 0.50427E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1921978732E-04 after 442 steps, step: 0.44425E-04 mylbfgs> Energy and RMS force= -170.3852743 0.8362531833E-05 after 443 steps, step: 0.99258E-05 mylbfgs> Energy and RMS force= -170.3852743 0.7897122452E-05 after 444 steps, step: 0.71265E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1033495818E-04 after 445 steps, step: 0.78611E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1365796861E-04 after 446 steps, step: 0.22984E-04 mylbfgs> Energy and RMS force= -170.3852743 0.1545356895E-04 after 447 steps, step: 0.36809E-04 mylbfgs> Energy and RMS force= -170.3852743 0.7520010804E-05 after 448 steps, step: 0.10752E-04 mylbfgs> Energy and RMS force= -170.3852743 0.8104104858E-05 after 449 steps, step: 0.12124E-04 mylbfgs> Energy and RMS force= -170.3852743 0.8930963829E-05 after 450 steps, step: 0.84228E-05 mylbfgs> Energy and RMS force= -170.3852743 0.1500912917E-04 after 451 steps, step: 0.26062E-04 mylbfgs> Energy and RMS force= -170.3852743 0.6612768216E-05 after 452 steps, step: 0.86124E-05 mylbfgs> Energy and RMS force= -170.3852743 0.6619298463E-05 after 453 steps, step: 0.47907E-05 mylbfgs> Energy and RMS force= -170.3852743 0.8574062173E-05 after 454 steps, step: 0.86727E-05 mylbfgs> Energy and RMS force= -170.3852743 0.9556626150E-05 after 455 steps, step: 0.12509E-04 mylbfgs> Energy and RMS force= -170.3852743 0.8144959759E-05 after 456 steps, step: 0.17994E-04 mylbfgs> Energy and RMS force= -170.3852743 0.4737583109E-05 after 457 steps, step: 0.63898E-05 mylbfgs> Final energy is -170.38527429495400 geopt> Value below calculated from numerical hessian geopt> Number of zero/imaginary eigenvalues assumed to be 6 geopt> Ignoring the 6 lowest Hessian eigenvalues geopt> undoing mass weighting geopt> Log product of 270 positive Hessian eigenvalues= 719.5515781201 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.00478 0.00663 0.00913 6590.50025 9082.09466 12587.47945 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> Reoptimised initial end point coordinates: 11.79971817 3.952751240 9.185104241 8.406451644 4.425523610 7.507583334 8.169229275 3.217738914 3.924577692 5.067399541 4.393303393 2.028770407 4.192193110 2.757104250 -1.297933434 1.256598018 4.291512173 -3.184039942 0.1873667921 2.606400352 -6.438439534 -2.627463665 4.169377452 -8.489643633 -3.842088584 2.518428492 -11.70121702 -6.199077158 4.162487814 -14.17749549 -6.396117608 2.967940738 -17.79209993 -3.010305078 3.029574212 -19.52436526 -1.618903808 5.100536375 -16.65341071 0.1310282034 3.628774501 -13.63075923 1.498858391 5.889390781 -10.89773502 3.962717474 4.598202205 -8.313499128 4.794975612 6.926041063 -5.365462845 7.537325939 5.703131976 -3.038599748 8.396920563 7.775986508 0.2323462598E-01 10.55889876 7.383271855 3.096488352 13.63359383 5.243038506 2.703955903 16.84344384 4.678165202 4.634496025 18.55759388 1.500433450 3.432694960 18.47516320 1.054832304 -0.3448350173 17.64351432 -2.298498714 1.178320134 14.19227048 -1.347763731 2.307820873 14.21042219 0.2719527583 -1.130603169 14.05976001 -3.261017640 -2.435597177 11.08699821 -3.249298415 -0.1115724369 9.514621248 -0.3423103368 -1.943442572 10.44223682 -2.091345125 -5.166019503 8.880774376 -5.384430969 -4.152131866 5.996198657 -3.237899378 -2.963877776 5.648787127 -1.676881605 -6.409528860 5.466165852 -5.072281684 -8.045990073 2.321703147 -5.767159980 -6.048153609 0.4607755133 -2.461643449 -6.386626795 0.7312950900 -2.724554040 -10.17496366 -0.2939297357E-01 -6.458442564 -10.50232314 -3.256706743 -5.868062318 -8.609055147 -4.467811770 -2.658207540 -10.25547347 -8.162711434 -3.519132453 -9.907301742 -9.652456836 -0.6102699346 -11.87815437 -10.75204466 2.409569565 -9.917985467 -8.054112590 0.8750185846 -7.756260487 -5.652453183 2.281674300 -5.161322615 -2.994748825 0.3670116673 -3.200409658 -1.139698665 1.571064568 -0.1530766367 1.504834015 -0.3604954537 1.743604242 3.277434140 0.8951734291 4.834541832 6.327525994 -0.7397125525 6.304969735 6.010439303 -0.2805142536 10.04145166 8.482256479 -1.133275887 12.81812006 6.227187189 -3.722493600 14.46551704 3.206067377 -5.722472546 13.36628360 1.085145554 -4.062463037 16.08094465 1.998946330 -0.7825242610 14.41607767 1.098460683 -2.097674401 10.94991635 -2.311374208 -2.778929512 12.46519008 -2.812860446 0.7911810536 13.62601735 -1.929487244 1.845099847 10.10019847 -4.282644893 -0.6641685522 8.545014369 -7.073253164 0.7383067080 10.71890627 -6.243895557 4.220452380 9.394883299 -6.064783126 3.125838497 5.783870065 -9.342621051 1.285922858 6.057439526 -11.31866466 4.363105980 7.053809166 -9.567406473 6.280982775 4.267230038 -10.58805219 3.736709785 1.592881241 -14.10318760 3.360368149 2.971659915 -14.76898748 7.082350308 3.041969164 -13.40837260 7.431522162 -0.5070441495 -15.90067350 4.848012216 -1.761598485 -13.52658688 1.924918571 -2.087813224 -15.62150913 -0.8649282852 -0.6014071217 -14.05236476 -4.264566436 -1.393439829 -10.81057698 -4.095045290 0.5876622343 -7.932418033 -6.547291749 0.9691382456 -5.759974529 -6.148843543 4.031039364 -2.610207737 -8.246430024 3.920564571 0.1171907920 -8.339273456 6.513321364 3.554268246 -9.524256740 5.462408291 5.819351928 -9.264046500 8.457225294 5.853618149 -5.555318515 9.270871635 4.430878955 -4.547159303 5.917103705 0.7032372653 -3.871115277 5.619436882 -0.9351802234 -3.800830995 2.203450983 -4.404132248 -2.303037100 1.909034843 -5.757718124 -2.571900953 -1.629940145 -9.187987376 -1.294084711 -2.508729125 -11.49651340 -1.339208693 -5.520333989 -14.15031448 1.255077977 -6.337087522 mylbfgs> Resetting LBFGS minimiser mylbfgs> Energy and RMS force= -194.7942533 0.1639703556 after 0 steps mylbfgs> Energy and RMS force= -194.9034702 0.1814207708 after 1 steps, step: 0.10000 energy increase: -194.903470238717 to -194.861625355805 decreasing step to 0.52301891E-02 mylbfgs> Energy and RMS force= -194.9137327 0.1374827279 after 2 steps, step: 0.52302E-02 mylbfgs> Energy and RMS force= -194.9327469 0.4607638095E-01 after 3 steps, step: 0.16268E-01 mylbfgs> Energy and RMS force= -194.9359301 0.4056413484E-01 after 4 steps, step: 0.60067E-02 mylbfgs> Energy and RMS force= -194.9445286 0.5319342481E-01 after 5 steps, step: 0.23853E-01 mylbfgs> Energy and RMS force= -194.9502481 0.1118471498 after 6 steps, step: 0.41634E-01 mylbfgs> Energy and RMS force= -194.9580912 0.4811484779E-01 after 7 steps, step: 0.13031E-01 mylbfgs> Energy and RMS force= -194.9620548 0.3442419078E-01 after 8 steps, step: 0.13717E-01 mylbfgs> Energy and RMS force= -194.9650433 0.3795507697E-01 after 9 steps, step: 0.14259E-01 mylbfgs> Energy and RMS force= -194.9711043 0.5804746340E-01 after 10 steps, step: 0.36816E-01 mylbfgs> Energy and RMS force= -194.9732063 0.7954448111E-01 after 11 steps, step: 0.48678E-01 mylbfgs> Energy and RMS force= -194.9771465 0.2274578403E-01 after 12 steps, step: 0.11017E-01 mylbfgs> Energy and RMS force= -194.9779738 0.1651473781E-01 after 13 steps, step: 0.41491E-02 mylbfgs> Energy and RMS force= -194.9788168 0.1847209970E-01 after 14 steps, step: 0.56114E-02 mylbfgs> Energy and RMS force= -194.9804306 0.3124630947E-01 after 15 steps, step: 0.16290E-01 mylbfgs> Energy and RMS force= -194.9816913 0.3028420416E-01 after 16 steps, step: 0.21981E-01 mylbfgs> Energy and RMS force= -194.9825657 0.1449927970E-01 after 17 steps, step: 0.46179E-02 mylbfgs> Energy and RMS force= -194.9830133 0.1095745403E-01 after 18 steps, step: 0.51066E-02 mylbfgs> Energy and RMS force= -194.9832660 0.1223796510E-01 after 19 steps, step: 0.38380E-02 mylbfgs> Energy and RMS force= -194.9838864 0.1346910831E-01 after 20 steps, step: 0.99736E-02 energy increase: -194.983886443224 to -194.983584587270 decreasing step to 0.16260896E-02 mylbfgs> Energy and RMS force= -194.9840057 0.1318251765E-01 after 21 steps, step: 0.16261E-02 mylbfgs> Energy and RMS force= -194.9846265 0.9206579940E-02 after 22 steps, step: 0.14124E-01 mylbfgs> Energy and RMS force= -194.9849568 0.1142472337E-01 after 23 steps, step: 0.75554E-02 mylbfgs> Energy and RMS force= -194.9852793 0.8917248330E-02 after 24 steps, step: 0.97330E-02 mylbfgs> Energy and RMS force= -194.9854012 0.6454351084E-02 after 25 steps, step: 0.30433E-02 mylbfgs> Energy and RMS force= -194.9855095 0.6142115813E-02 after 26 steps, step: 0.29692E-02 mylbfgs> Energy and RMS force= -194.9856499 0.8843646889E-02 after 27 steps, step: 0.56674E-02 mylbfgs> Energy and RMS force= -194.9857894 0.8154250785E-02 after 28 steps, step: 0.59327E-02 mylbfgs> Energy and RMS force= -194.9859009 0.6238082593E-02 after 29 steps, step: 0.52419E-02 mylbfgs> Energy and RMS force= -194.9859696 0.6005506747E-02 after 30 steps, step: 0.33326E-02 mylbfgs> Energy and RMS force= -194.9860254 0.5437394365E-02 after 31 steps, step: 0.12266E-02 mylbfgs> Energy and RMS force= -194.9861843 0.6881653420E-02 after 32 steps, step: 0.58141E-02 mylbfgs> Energy and RMS force= -194.9862277 0.1306566153E-01 after 33 steps, step: 0.74972E-02 mylbfgs> Energy and RMS force= -194.9863192 0.4933550693E-02 after 34 steps, step: 0.18983E-02 mylbfgs> Energy and RMS force= -194.9863561 0.3309373607E-02 after 35 steps, step: 0.23021E-02 mylbfgs> Energy and RMS force= -194.9863928 0.4580045473E-02 after 36 steps, step: 0.28592E-02 mylbfgs> Energy and RMS force= -194.9864638 0.6199185834E-02 after 37 steps, step: 0.51693E-02 mylbfgs> Energy and RMS force= -194.9865264 0.9929773668E-02 after 38 steps, step: 0.72899E-02 mylbfgs> Energy and RMS force= -194.9865929 0.4041518021E-02 after 39 steps, step: 0.42474E-02 mylbfgs> Energy and RMS force= -194.9866161 0.2387200404E-02 after 40 steps, step: 0.17117E-02 mylbfgs> Energy and RMS force= -194.9866392 0.3101924099E-02 after 41 steps, step: 0.15838E-02 mylbfgs> Energy and RMS force= -194.9866640 0.4322053708E-02 after 42 steps, step: 0.16457E-02 mylbfgs> Energy and RMS force= -194.9867033 0.5405077930E-02 after 43 steps, step: 0.43248E-02 mylbfgs> Energy and RMS force= -194.9867356 0.4424958213E-02 after 44 steps, step: 0.47184E-02 mylbfgs> Energy and RMS force= -194.9867578 0.2589069903E-02 after 45 steps, step: 0.24744E-02 mylbfgs> Energy and RMS force= -194.9867761 0.3081036359E-02 after 46 steps, step: 0.22967E-02 mylbfgs> Energy and RMS force= -194.9867956 0.3978839520E-02 after 47 steps, step: 0.20579E-02 mylbfgs> Energy and RMS force= -194.9868320 0.5303284948E-02 after 48 steps, step: 0.54350E-02 mylbfgs> Energy and RMS force= -194.9868502 0.5306809627E-02 after 49 steps, step: 0.39903E-02 mylbfgs> Energy and RMS force= -194.9868685 0.2121329650E-02 after 50 steps, step: 0.11562E-02 mylbfgs> Energy and RMS force= -194.9868772 0.1887549124E-02 after 51 steps, step: 0.83170E-03 mylbfgs> Energy and RMS force= -194.9868870 0.2751425876E-02 after 52 steps, step: 0.93566E-03 mylbfgs> Energy and RMS force= -194.9869104 0.3885238337E-02 after 53 steps, step: 0.27813E-02 mylbfgs> Energy and RMS force= -194.9869344 0.4504976981E-02 after 54 steps, step: 0.46272E-02 mylbfgs> Energy and RMS force= -194.9869451 0.4149472380E-02 after 55 steps, step: 0.58015E-02 mylbfgs> Energy and RMS force= -194.9869596 0.1356204207E-02 after 56 steps, step: 0.13339E-02 mylbfgs> Energy and RMS force= -194.9869646 0.1501561618E-02 after 57 steps, step: 0.45641E-03 mylbfgs> Energy and RMS force= -194.9869725 0.2275626022E-02 after 58 steps, step: 0.95358E-03 mylbfgs> Energy and RMS force= -194.9869860 0.2772583360E-02 after 59 steps, step: 0.21394E-02 mylbfgs> Energy and RMS force= -194.9869871 0.5532980325E-02 after 60 steps, step: 0.46933E-02 mylbfgs> Energy and RMS force= -194.9870051 0.1598311807E-02 after 61 steps, step: 0.80762E-03 mylbfgs> Energy and RMS force= -194.9870094 0.1074606250E-02 after 62 steps, step: 0.60456E-03 mylbfgs> Energy and RMS force= -194.9870141 0.1631013074E-02 after 63 steps, step: 0.10906E-02 mylbfgs> Energy and RMS force= -194.9870205 0.2184808009E-02 after 64 steps, step: 0.14891E-02 mylbfgs> Energy and RMS force= -194.9870286 0.3215529784E-02 after 65 steps, step: 0.32584E-02 mylbfgs> Energy and RMS force= -194.9870373 0.1735875913E-02 after 66 steps, step: 0.16827E-02 mylbfgs> Energy and RMS force= -194.9870417 0.1149145208E-02 after 67 steps, step: 0.56150E-03 mylbfgs> Energy and RMS force= -194.9870462 0.1487356089E-02 after 68 steps, step: 0.77158E-03 mylbfgs> Energy and RMS force= -194.9870505 0.1892544665E-02 after 69 steps, step: 0.87927E-03 mylbfgs> Energy and RMS force= -194.9870579 0.2600388882E-02 after 70 steps, step: 0.26396E-02 mylbfgs> Energy and RMS force= -194.9870634 0.2013066132E-02 after 71 steps, step: 0.24288E-02 mylbfgs> Energy and RMS force= -194.9870670 0.1014870403E-02 after 72 steps, step: 0.37930E-03 mylbfgs> Energy and RMS force= -194.9870700 0.1152250169E-02 after 73 steps, step: 0.68018E-03 mylbfgs> Energy and RMS force= -194.9870726 0.1517772493E-02 after 74 steps, step: 0.69313E-03 mylbfgs> Energy and RMS force= -194.9870794 0.1909868931E-02 after 75 steps, step: 0.21804E-02 mylbfgs> Energy and RMS force= -194.9870775 0.4001023700E-02 after 76 steps, step: 0.34038E-02 mylbfgs> Energy and RMS force= -194.9870860 0.1072297688E-02 after 77 steps, step: 0.95604E-03 mylbfgs> Energy and RMS force= -194.9870875 0.6503213233E-03 after 78 steps, step: 0.25106E-03 mylbfgs> Energy and RMS force= -194.9870894 0.9764438656E-03 after 79 steps, step: 0.57661E-03 mylbfgs> Energy and RMS force= -194.9870914 0.1289019616E-02 after 80 steps, step: 0.75708E-03 mylbfgs> Energy and RMS force= -194.9870955 0.1241964104E-02 after 81 steps, step: 0.16360E-02 mylbfgs> Energy and RMS force= -194.9870895 0.4768030719E-02 after 82 steps, step: 0.24923E-02 mylbfgs> Energy and RMS force= -194.9871002 0.9694935428E-03 after 83 steps, step: 0.45890E-03 mylbfgs> Energy and RMS force= -194.9871016 0.5969074820E-03 after 84 steps, step: 0.23033E-03 mylbfgs> Energy and RMS force= -194.9871044 0.9303424351E-03 after 85 steps, step: 0.10165E-02 mylbfgs> Energy and RMS force= -194.9871063 0.9232021260E-03 after 86 steps, step: 0.99014E-03 mylbfgs> Energy and RMS force= -194.9871075 0.2734346067E-02 after 87 steps, step: 0.24595E-02 mylbfgs> Energy and RMS force= -194.9871118 0.5271945367E-03 after 88 steps, step: 0.77788E-03 mylbfgs> Energy and RMS force= -194.9871125 0.3249875185E-03 after 89 steps, step: 0.18451E-03 mylbfgs> Energy and RMS force= -194.9871131 0.3708335070E-03 after 90 steps, step: 0.35112E-03 mylbfgs> Energy and RMS force= -194.9871144 0.5222596820E-03 after 91 steps, step: 0.54186E-03 mylbfgs> Energy and RMS force= -194.9871145 0.1628725779E-02 after 92 steps, step: 0.15547E-02 mylbfgs> Energy and RMS force= -194.9871162 0.3545344619E-03 after 93 steps, step: 0.17670E-03 mylbfgs> Energy and RMS force= -194.9871164 0.2884779659E-03 after 94 steps, step: 0.10207E-03 mylbfgs> Energy and RMS force= -194.9871170 0.3943921706E-03 after 95 steps, step: 0.35445E-03 mylbfgs> Energy and RMS force= -194.9871177 0.7012424331E-03 after 96 steps, step: 0.67291E-03 mylbfgs> Energy and RMS force= -194.9871184 0.4718250663E-03 after 97 steps, step: 0.57595E-03 mylbfgs> Energy and RMS force= -194.9871188 0.2905245130E-03 after 98 steps, step: 0.37183E-03 mylbfgs> Energy and RMS force= -194.9871192 0.3256508982E-03 after 99 steps, step: 0.36444E-03 mylbfgs> Energy and RMS force= -194.9871195 0.4333480203E-03 after 100 steps, step: 0.34710E-03 mylbfgs> Energy and RMS force= -194.9871198 0.3349933539E-03 after 101 steps, step: 0.27362E-03 mylbfgs> Energy and RMS force= -194.9871202 0.3058480658E-03 after 102 steps, step: 0.39059E-03 mylbfgs> Energy and RMS force= -194.9871203 0.3591311568E-03 after 103 steps, step: 0.21988E-03 mylbfgs> Energy and RMS force= -194.9871204 0.2353870431E-03 after 104 steps, step: 0.37865E-04 mylbfgs> Energy and RMS force= -194.9871207 0.2242693193E-03 after 105 steps, step: 0.17999E-03 mylbfgs> Energy and RMS force= -194.9871209 0.2343071186E-03 after 106 steps, step: 0.27819E-03 mylbfgs> Energy and RMS force= -194.9871210 0.5467006981E-03 after 107 steps, step: 0.45276E-03 mylbfgs> Energy and RMS force= -194.9871212 0.1834349927E-03 after 108 steps, step: 0.25796E-03 mylbfgs> Energy and RMS force= -194.9871214 0.1292575672E-03 after 109 steps, step: 0.12042E-03 mylbfgs> Energy and RMS force= -194.9871214 0.1477571529E-03 after 110 steps, step: 0.14762E-03 mylbfgs> Energy and RMS force= -194.9871214 0.4458696710E-03 after 111 steps, step: 0.20905E-03 mylbfgs> Energy and RMS force= -194.9871216 0.1612585043E-03 after 112 steps, step: 0.35631E-04 mylbfgs> Energy and RMS force= -194.9871216 0.9277104670E-04 after 113 steps, step: 0.53866E-04 mylbfgs> Energy and RMS force= -194.9871217 0.1433880164E-03 after 114 steps, step: 0.14623E-03 mylbfgs> Energy and RMS force= -194.9871217 0.1219251568E-03 after 115 steps, step: 0.16239E-03 mylbfgs> Energy and RMS force= -194.9871219 0.1324580171E-03 after 116 steps, step: 0.28599E-03 mylbfgs> Energy and RMS force= -194.9871216 0.7018775414E-03 after 117 steps, step: 0.46671E-03 mylbfgs> Energy and RMS force= -194.9871219 0.7362531101E-04 after 118 steps, step: 0.20820E-03 mylbfgs> Energy and RMS force= -194.9871220 0.6269429063E-04 after 119 steps, step: 0.22697E-04 mylbfgs> Energy and RMS force= -194.9871220 0.1148026077E-03 after 120 steps, step: 0.10076E-03 mylbfgs> Energy and RMS force= -194.9871220 0.1496499326E-03 after 121 steps, step: 0.14172E-03 mylbfgs> Energy and RMS force= -194.9871221 0.7539226664E-04 after 122 steps, step: 0.56196E-04 mylbfgs> Energy and RMS force= -194.9871221 0.6174809137E-04 after 123 steps, step: 0.13017E-03 mylbfgs> Energy and RMS force= -194.9871221 0.7735040042E-04 after 124 steps, step: 0.71145E-04 mylbfgs> Energy and RMS force= -194.9871221 0.8219933905E-04 after 125 steps, step: 0.25280E-03 mylbfgs> Energy and RMS force= -194.9871221 0.2994650338E-03 after 126 steps, step: 0.21841E-03 mylbfgs> Energy and RMS force= -194.9871222 0.8618358466E-04 after 127 steps, step: 0.62100E-04 mylbfgs> Energy and RMS force= -194.9871222 0.5423701339E-04 after 128 steps, step: 0.26542E-04 mylbfgs> Energy and RMS force= -194.9871222 0.6460982086E-04 after 129 steps, step: 0.72138E-04 mylbfgs> Energy and RMS force= -194.9871223 0.7695587376E-04 after 130 steps, step: 0.14148E-03 mylbfgs> Energy and RMS force= -194.9871222 0.3935406319E-03 after 131 steps, step: 0.33380E-03 mylbfgs> Energy and RMS force= -194.9871223 0.8104744447E-04 after 132 steps, step: 0.41493E-04 mylbfgs> Energy and RMS force= -194.9871223 0.5526293338E-04 after 133 steps, step: 0.35747E-04 mylbfgs> Energy and RMS force= -194.9871223 0.6996175165E-04 after 134 steps, step: 0.14916E-03 mylbfgs> Energy and RMS force= -194.9871224 0.8303102324E-04 after 135 steps, step: 0.16928E-03 mylbfgs> Energy and RMS force= -194.9871223 0.4602106483E-03 after 136 steps, step: 0.47482E-03 mylbfgs> Energy and RMS force= -194.9871224 0.7444563327E-04 after 137 steps, step: 0.13780E-03 mylbfgs> Energy and RMS force= -194.9871224 0.5547130745E-04 after 138 steps, step: 0.21188E-04 mylbfgs> Energy and RMS force= -194.9871225 0.7013827059E-04 after 139 steps, step: 0.11466E-03 mylbfgs> Energy and RMS force= -194.9871225 0.1024479495E-03 after 140 steps, step: 0.16709E-03 mylbfgs> Energy and RMS force= -194.9871225 0.1263172136E-03 after 141 steps, step: 0.35237E-03 mylbfgs> Energy and RMS force= -194.9871226 0.5792642103E-04 after 142 steps, step: 0.40386E-04 mylbfgs> Energy and RMS force= -194.9871226 0.6652016850E-04 after 143 steps, step: 0.49713E-04 mylbfgs> Energy and RMS force= -194.9871226 0.8330539800E-04 after 144 steps, step: 0.93748E-04 mylbfgs> Energy and RMS force= -194.9871226 0.1980189228E-03 after 145 steps, step: 0.25711E-03 mylbfgs> Energy and RMS force= -194.9871226 0.5664764138E-04 after 146 steps, step: 0.38021E-04 mylbfgs> Energy and RMS force= -194.9871226 0.4167685012E-04 after 147 steps, step: 0.32938E-04 mylbfgs> Energy and RMS force= -194.9871226 0.4930826504E-04 after 148 steps, step: 0.64864E-04 mylbfgs> Energy and RMS force= -194.9871226 0.7524505944E-04 after 149 steps, step: 0.10768E-03 mylbfgs> Energy and RMS force= -194.9871227 0.7004537897E-04 after 150 steps, step: 0.14983E-03 mylbfgs> Energy and RMS force= -194.9871227 0.3778134139E-04 after 151 steps, step: 0.30415E-04 mylbfgs> Energy and RMS force= -194.9871227 0.3945366693E-04 after 152 steps, step: 0.33808E-04 mylbfgs> Energy and RMS force= -194.9871227 0.5307146983E-04 after 153 steps, step: 0.31516E-04 mylbfgs> Energy and RMS force= -194.9871227 0.5526324990E-04 after 154 steps, step: 0.69852E-04 mylbfgs> Energy and RMS force= -194.9871227 0.1763526110E-03 after 155 steps, step: 0.18478E-03 mylbfgs> Energy and RMS force= -194.9871227 0.4018083502E-04 after 156 steps, step: 0.20555E-04 mylbfgs> Energy and RMS force= -194.9871227 0.2759889660E-04 after 157 steps, step: 0.15848E-04 mylbfgs> Energy and RMS force= -194.9871227 0.3764775402E-04 after 158 steps, step: 0.54914E-04 mylbfgs> Energy and RMS force= -194.9871227 0.4917528694E-04 after 159 steps, step: 0.78274E-04 mylbfgs> Energy and RMS force= -194.9871227 0.1214261773E-03 after 160 steps, step: 0.15809E-03 mylbfgs> Energy and RMS force= -194.9871227 0.2977923322E-04 after 161 steps, step: 0.38441E-04 mylbfgs> Energy and RMS force= -194.9871227 0.2372572929E-04 after 162 steps, step: 0.12032E-04 mylbfgs> Energy and RMS force= -194.9871227 0.3316428860E-04 after 163 steps, step: 0.26325E-04 mylbfgs> Energy and RMS force= -194.9871227 0.4798771233E-04 after 164 steps, step: 0.52850E-04 mylbfgs> Energy and RMS force= -194.9871228 0.8102957077E-04 after 165 steps, step: 0.13083E-03 mylbfgs> Energy and RMS force= -194.9871228 0.3545786318E-04 after 166 steps, step: 0.42140E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2567534525E-04 after 167 steps, step: 0.33984E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2801027896E-04 after 168 steps, step: 0.32820E-04 mylbfgs> Energy and RMS force= -194.9871228 0.4066884806E-04 after 169 steps, step: 0.59923E-04 mylbfgs> Energy and RMS force= -194.9871228 0.4863940810E-04 after 170 steps, step: 0.81374E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2531949565E-04 after 171 steps, step: 0.18855E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2199867933E-04 after 172 steps, step: 0.22036E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2754543461E-04 after 173 steps, step: 0.17298E-04 mylbfgs> Energy and RMS force= -194.9871228 0.3556678990E-04 after 174 steps, step: 0.57544E-04 mylbfgs> Energy and RMS force= -194.9871228 0.4826180548E-04 after 175 steps, step: 0.65483E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2003098315E-04 after 176 steps, step: 0.20476E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1472341589E-04 after 177 steps, step: 0.11506E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1903859652E-04 after 178 steps, step: 0.12389E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2685596836E-04 after 179 steps, step: 0.33057E-04 mylbfgs> Energy and RMS force= -194.9871228 0.5570129863E-04 after 180 steps, step: 0.51852E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1701160901E-04 after 181 steps, step: 0.78019E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1090725274E-04 after 182 steps, step: 0.68346E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1368787927E-04 after 183 steps, step: 0.11345E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1861556191E-04 after 184 steps, step: 0.17196E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2812804913E-04 after 185 steps, step: 0.37129E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2785654778E-04 after 186 steps, step: 0.43002E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1197186808E-04 after 187 steps, step: 0.82410E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1147384340E-04 after 188 steps, step: 0.78466E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1506432382E-04 after 189 steps, step: 0.87464E-05 mylbfgs> Energy and RMS force= -194.9871228 0.2085942697E-04 after 190 steps, step: 0.28358E-04 mylbfgs> Energy and RMS force= -194.9871228 0.3848597475E-04 after 191 steps, step: 0.47899E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1138947572E-04 after 192 steps, step: 0.10281E-04 mylbfgs> Energy and RMS force= -194.9871228 0.8595801225E-05 after 193 steps, step: 0.50769E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1303421416E-04 after 194 steps, step: 0.12154E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1748491554E-04 after 195 steps, step: 0.19588E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2536226564E-04 after 196 steps, step: 0.38523E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1738089764E-04 after 197 steps, step: 0.36296E-04 mylbfgs> Energy and RMS force= -194.9871228 0.8499851159E-05 after 198 steps, step: 0.78474E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1059691940E-04 after 199 steps, step: 0.65692E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1447152165E-04 after 200 steps, step: 0.85856E-05 mylbfgs> Energy and RMS force= -194.9871228 0.2158144364E-04 after 201 steps, step: 0.29528E-04 mylbfgs> Energy and RMS force= -194.9871228 0.1670497102E-04 after 202 steps, step: 0.32000E-04 mylbfgs> Energy and RMS force= -194.9871228 0.7784486706E-05 after 203 steps, step: 0.55290E-05 mylbfgs> Energy and RMS force= -194.9871228 0.7314032604E-05 after 204 steps, step: 0.87413E-05 mylbfgs> Energy and RMS force= -194.9871228 0.9237799421E-05 after 205 steps, step: 0.58032E-05 mylbfgs> Energy and RMS force= -194.9871228 0.1388998565E-04 after 206 steps, step: 0.20027E-04 mylbfgs> Energy and RMS force= -194.9871228 0.2159727318E-04 after 207 steps, step: 0.20445E-04 mylbfgs> Energy and RMS force= -194.9871228 0.6790529051E-05 after 208 steps, step: 0.63077E-05 mylbfgs> Energy and RMS force= -194.9871228 0.4195720783E-05 after 209 steps, step: 0.28523E-05 mylbfgs> Final energy is -194.98712280754307 geopt> Value below calculated from numerical hessian geopt> Number of zero/imaginary eigenvalues assumed to be 6 geopt> Ignoring the 6 lowest Hessian eigenvalues geopt> undoing mass weighting geopt> Log product of 270 positive Hessian eigenvalues= 752.1963866833 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 0.00543 0.00593 0.00947 6355.56375 10146.21826 11078.12121 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> Reoptimised finish end point coordinates: -7.212263758 12.93511664 5.926882848 -5.003553739 10.25400844 4.356101361 -5.826644824 6.770812341 5.595084625 -3.275586202 4.022161636 4.872259993 -4.413962836 0.4178156503 5.334785939 -1.730437891 -2.257746578 4.943624456 -2.887618428 -5.890551810 5.102760102 -0.2784029090 -8.665767217 4.913343206 -1.469597072 -12.28329026 4.912251055 0.8212917564 -15.28470665 5.211099997 -0.4308568764 -18.62794718 6.546799733 -1.916610255 -18.33463075 10.03604806 -0.4820018981 -14.82510142 10.34462160 -2.391793110 -11.69588981 9.380878522 -0.9327535694 -8.229571502 9.949661043 -3.091357783 -5.110333512 9.747357763 -1.263343313 -1.721947114 9.783892330 -3.326374381 1.465716028 9.951536299 -1.700892716 4.896417378 9.690797729 -3.012489460 8.416748231 9.285789529 -0.6891741165 10.91989553 7.691686795 -0.7737336097 14.53632089 6.564145225 2.392853388 15.49587464 4.685862493 3.064776427 13.20573227 1.724458632 6.418019724 13.74349932 3.377930331 5.740688142 11.71911558 6.464350571 4.090354622 9.487932182 3.868677558 7.512754298 8.719748353 2.474770636 8.268209592 7.735116780 6.037863055 5.367714100 5.323599456 6.223294215 6.120440882 4.123592844 2.717073740 9.780220123 3.407195058 3.353834861 8.749538599 1.854921106 6.654049272 6.247414433 -0.5132015347 5.052952057 8.790625761 -1.523754028 2.449551163 10.91755350 -2.991262806 5.219714632 8.174670137 -4.800962192 7.137820793 7.216389709 -6.530837787 3.882135371 10.76054134 -7.290867734 2.660129387 11.23435248 -9.069157773 5.967220419 7.936342259 -10.96366801 6.027823956 8.134745430 -11.81485413 2.325960411 4.421905409 -12.64743390 2.114237246 2.685280011 -14.07508922 -0.9159555630 -0.1372683193 -11.54528802 -0.8437935685 0.3121470190E-01 -7.874480799 0.1724253803 -2.776504670 -5.282986416 0.9170323836E-01 -2.516447434 -1.542810206 0.4599270719 -5.434704072 0.8647606959 0.3098555424 -5.205014218 4.625898230 0.5951830750 -8.195282539 6.841828161 1.133943382 -7.401233597 10.04918633 -0.6991864602 -9.360080846 13.31863565 -0.8490576487 -9.948401241 13.16210841 -4.608631036 -9.783503620 10.43050217 -7.225702188 -7.009024787 12.31498468 -9.062442489 -5.074385979 12.06442546 -5.813310161 -5.806893265 8.335552301 -5.474590464 -4.168377351 8.026790099 -8.882490582 -0.9579488048 9.731254279 -7.820107638 -0.9046840423 7.315556135 -4.907811478 -1.580532554 4.313350990 -7.092992451 1.423143274 5.349371554 -9.184265177 3.479355461 5.458887324 -5.969932970 2.248547836 2.124972833 -4.686691780 2.906589444 0.5145934280 -8.027826186 6.607069429 1.327284271 -7.940734310 6.721129645 0.1493390601 -4.318213209 5.228791881 -3.283776017 -5.126269501 7.271399227 -3.593652383 -8.311895471 10.58965585 -2.846854750 -6.657872861 9.759569836 -5.295184938 -3.851489271 9.231295626 -8.071514155 -6.395996836 5.451195438 -8.122981744 -6.377741505 4.721749950 -8.400595181 -10.08995328 1.051187078 -9.300175680 -10.70054132 -0.7484488804 -6.187049694 -9.458705456 -4.429564811 -5.260592124 -9.221271367 -5.287417930 -1.589532163 -8.988832705 -8.880566119 -0.8804200641 -8.022573396 -10.44581471 2.498812037 -7.466684841 -13.53487540 2.742439703 -5.293627303 -14.50526276 6.372774560 -5.067427525 -11.55009943 8.034711097 -3.356905651 -10.11962832 4.757831389 -2.135222466 -7.356375963 3.087022514 -4.138101000 -6.590570745 -0.5769452734 -3.557798209 -3.305389007 -1.939594469 -4.866032745 -2.976556937 -5.672240381 -4.242898177 0.1329779036 -7.539978504 -5.260399600 1.388027166 -11.11911637 -5.331167691 5.022725215 -12.21187146 -5.077013161 OPTIM> Initial energy= -170.3852743 RMS force= 0.4737583109E-05 OPTIM> Final energy = -194.9871228 RMS force= 0.4195720783E-05 KeyConnect> Maximum cycles = 200, maximum images = 20 KeyConnect> Maximum attempts per pair of minima = 20, with increment image density of 2.00 KeyConnect> Image density = 1.00, iteration density = 50.00 KeyNEB> Initial and final NEB force constants 500.0000000 500.0000000 factor= 1.000000000 KeyNEB> Number of images will vary depending on the separation of the endpoints KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Concise printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Maximal number of iterations will vary, depending on the number of images in the band KeyMin> RMS convergence criterion is set to 0.025 KeyMin> L-BFGS minimization KeyLBFGS> Maximum step size per image = 0.2000000000 KeyLBFGS> 4 Hessian updates per iteration KeyLBFGS> Guess for inverse Hessian diagonal elements = 0.1000000000E-02 KeyTau> Using Henkelman and Jonsson's improved tangent KeyConnect> Using 50 images and 500 iterations in the first NEB run KeyDecide> Cost function in Dijkstra algorithm is D^10 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 0.37599E+19 decide> The unconnected minima in the chain and their distances are: 2 72.03 1 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata tryconnect> Interpolation for minima 1_S and 2_F using 50 initial images (interp attempt set to #20) ... intlbfgs> extra distance before turning on constraint potential is initially 1.100000 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> Total number of atoms moving less than threshold= 0 intlbfgs> in chekcperc intlbfgs> Number of bonds (QCISB): 91 intlbfgs> Number of angles(QCISB): 90 NCONSTRAINT= 91 NCONMAX= 160 1 3 2 4 3 5 4 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42 44 43 45 44 46 45 47 46 48 47 49 48 50 49 51 50 52 51 53 52 54 53 55 54 56 55 57 56 58 57 59 58 60 59 61 60 62 61 63 62 64 63 65 64 66 65 67 66 68 67 69 68 70 69 71 70 72 71 73 72 74 73 75 74 76 75 77 76 78 77 79 78 80 79 81 80 82 81 83 82 84 83 85 84 86 85 87 86 88 87 89 88 90 89 91 90 92 intlbfgs> First and second neighbour constraints: 91 90 total: 181 2 4 7 9 intlbfgs> maximum constraints 9 for atom 55 intlbfgs> largest number of common constraint atoms for any group is: -1 intlbfgs> constrained potential finished, time= 0.0 number of repulsions= 0 intlbfgs> Remove image 25 intlbfgs> Add an image between 1 and 2 INTIMAGE= 49 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.000000000 1.575000000 concutabs is 1.200000000 intlbfgs> switch on true potential at step 3758 fraction= 0.000000 images= 50 time= 11.4 intlbfgs> Allowing 2000 further optimization steps intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.000000000 1.575000000 concutabs reset to 1.100000000 intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> After 7758 steps, energy/image= 20.50901472 RMS= 0.55242364 images= 50 intlbfgs> retaining 50 QCI images, highest energy= 81.51691100 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" Time to go through NEB: 6.1280000000000001 Double-ended search iterations= 500 RMS= 3.1008 Dev= 0.68% S= 113.62 time= 6.13 Following 2 images are candidates for TS: 24 26 Converged to TS (number of iterations): 155 Converged to TS (number of iterations): 171 DNEB run yielded 2 true transition state(s) time= 6.10 Energies: -1.4112855174230987E+02 -1.6152240750585753E+02 >>>>> Path run for ts 1 ... Plus side of path: 1438 steps. Energy= -194.9871228 time= 0.90 Minus side of path: 1108 steps. Energy= -167.2413576 time= 0.59 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -194.9871228 53.859 -141.1285517 26.113 -167.2413576 323.655 82.988 1.752 52.499 Known (#2) *NEW* (Placed in 3) Unconnected minimum 3 found its way to F set. >>>>> Path run for ts 2 ... Plus side of path: 470 steps. Energy= -161.8861927 time= 0.28 Minus side of path: 537 steps. Energy= -166.9170225 time= 0.30 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -161.8861927 0.36379 -161.5224075 5.3946 -166.9170225 22.500 9.048 4.063 22.645 *NEW* (Placed in 4) *NEW* (Placed in 5) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 0.67732E+11 decide> The unconnected minima in the chain and their distances are: 3 12.11 1 tryconnect> Interpolation for minima 1_S and 3_F using 50 initial images (interp attempt set to #20) ... intlbfgs> extra distance before turning on constraint potential is initially 1.100000 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> Total number of atoms moving less than threshold= 0 intlbfgs> in chekcperc intlbfgs> Number of bonds (QCISB): 91 intlbfgs> Number of angles(QCISB): 90 NCONSTRAINT= 91 NCONMAX= 320 1 3 2 4 3 5 4 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42 44 43 45 44 46 45 47 46 48 47 49 48 50 49 51 50 52 51 53 52 54 53 55 54 56 55 57 56 58 57 59 58 60 59 61 60 62 61 63 62 64 63 65 64 66 65 67 66 68 67 69 68 70 69 71 70 72 71 73 72 74 73 75 74 76 75 77 76 78 77 79 78 80 79 81 80 82 81 83 82 84 83 85 84 86 85 87 86 88 87 89 88 90 89 91 90 92 intlbfgs> First and second neighbour constraints: 91 90 total: 181 5 6 7 9 10 13 14 intlbfgs> maximum constraints 14 for atom 65 intlbfgs> largest number of common constraint atoms for any group is: -1 intlbfgs> constrained potential finished, time= 0.0 number of repulsions= 0 intlbfgs> Remove image 9 intlbfgs> Remove image 19 intlbfgs> Remove image 25 intlbfgs> Add an image between 1 and 2 INTIMAGE= 47 intlbfgs> Remove image 24 intlbfgs> Add an image between 48 and 49 INTIMAGE= 47 intlbfgs> Remove image 25 intlbfgs> switch on true potential at step 2807 fraction= 0.000000 images= 47 time= 5.7 intlbfgs> Allowing 2000 further optimization steps intlbfgs> Remove image 18 intlbfgs> Remove image 2 intlbfgs> Remove image 2 intlbfgs> Remove image 2 intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> Remove image 44 intlbfgs> Remove image 43 intlbfgs> Remove image 2 intlbfgs> Remove image 7 intlbfgs> After 6807 steps, energy/image= 0.1560293350E-02 RMS= 0.11819751E-02 images= 39 intlbfgs> retaining 39 QCI images, highest energy= 0.5805419527E-02 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" Time to go through NEB: 20.3599999999999994 Double-ended search iterations= 1950 RMS= 0.3333 Dev= 0.38% S= 14.61 time= 20.36 Following 1 images are candidates for TS: 27 Converged to TS (number of iterations): 68 DNEB run yielded 1 true transition state(s) time= 1.38 Energies: -1.6753762008315002E+02 >>>>> Path run for ts 3 ... Plus side of path: 430 steps. Energy= -167.5380948 time= 0.23 Minus side of path: 615 steps. Energy= -169.2134332 time= 0.35 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -167.5380948 0.47472E-03 -167.5376201 1.6758 -169.2134332 21.391 10.912 5.223 17.615 *NEW* (Placed in 6) *NEW* (Placed in 7) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 3 steps with 2 missing connections, weight= 0.66827E+10 decide> The unconnected minima in the chain and their distances are: 3 6.26 6 6 9.59 1 tryconnect> Interpolation for minima 3_F and 6_U using 50 initial images (interp attempt set to #20) ... intlbfgs> extra distance before turning on constraint potential is initially 1.100000 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> Total number of atoms moving less than threshold= 0 intlbfgs> in chekcperc intlbfgs> Number of bonds (QCISB): 91 intlbfgs> Number of angles(QCISB): 90 NCONSTRAINT= 91 NCONMAX= 640 1 3 2 4 3 5 4 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42 44 43 45 44 46 45 47 46 48 47 49 48 50 49 51 50 52 51 53 52 54 53 55 54 56 55 57 56 58 57 59 58 60 59 61 60 62 61 63 62 64 63 65 64 66 65 67 66 68 67 69 68 70 69 71 70 72 71 73 72 74 73 75 74 76 75 77 76 78 77 79 78 80 79 81 80 82 81 83 82 84 83 85 84 86 85 87 86 88 87 89 88 90 89 91 90 92 intlbfgs> First and second neighbour constraints: 91 90 total: 181 6 7 8 9 12 13 intlbfgs> maximum constraints 13 for atom 61 intlbfgs> largest number of common constraint atoms for any group is: -1 intlbfgs> constrained potential finished, time= 0.0 number of repulsions= 0 intlbfgs> switch on true potential at step 4941 fraction= 0.000000 images= 50 time= 15.1 intlbfgs> Allowing 2000 further optimization steps intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> After 8941 steps, energy/image= 1.714116292 RMS= 0.24923188E-01 images= 50 intlbfgs> retaining 50 QCI images, highest energy= 2.737360396 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" Time to go through NEB: 1.0159199999999998E+02 Double-ended search iterations= 2500 RMS= 27.1106 Dev= 0.97% S= 465.03 time= 101.59 Following 8 images are candidates for TS: 11 17 21 29 31 33 41 44 Converged to TS (number of iterations): 2650 Converged to TS (number of iterations): 76 Converged to TS (number of iterations): 68 Converged to TS (number of iterations): 60 Converged to TS (number of iterations): 64 Converged to TS (number of iterations): 72 Converged to TS (number of iterations): 86 Converged to TS (number of iterations): 3186 DNEB run yielded 8 true transition state(s) time= 126.28 Energies: -1.6309758199417345E+02 -1.5211072053853127E+02 -1.5211072053611187E+02 -1.4767972048929349E+02 -1.4767972048800524E+02 -1.4767972048855995E+02 -1.5620461803959662E+02 -1.6309758199441546E+02 isnewts> transition state is the same as number 5 energy= -152.1107205361 tryconnect> Try the path again for ts 3 with pushoff= 0.1000000000E-01 isnewts> transition state is the same as number 7 energy= -147.6797204880 tryconnect> Try the path again for ts 5 with pushoff= 0.1000000000E-01 isnewts> transition state is the same as number 7 energy= -147.6797204886 tryconnect> Will not repeat search for TS 6 same as TS 7 isnewts> transition state is the same as number 4 energy= -163.0975819944 tryconnect> Try the path again for ts 8 with pushoff= 0.1000000000E-01 >>>>> Path run for ts 4 ... Plus side of path: 810 steps. Energy= -167.2413576 time= 0.42 Minus side of path: 597 steps. Energy= -163.2633561 time= 0.30 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -167.2413576 4.1438 -163.0975820 0.16577 -163.2633561 79.057 45.630 1.784 51.558 Known (#3) *NEW* (Placed in 8) Unconnected minimum 8 found its way to F set. >>>>> Path run for ts 5 ... Plus side of path: 540 steps. Energy= -152.3465849 time= 0.27 Minus side of path: 840 steps. Energy= -161.7887703 time= 0.44 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -152.3465849 0.23586 -152.1107205 9.6780 -161.7887703 66.450 18.847 4.421 20.811 *NEW* (Placed in 9) *NEW* (Placed in 10) Connection established between members of the U set. >>>>> Path run for ts 6 ... tryconnect> Trying this transition state path again with pushoff= 0.1000000000E-01 Plus side of path: 524 steps. Energy= -152.3465849 time= 0.26 Minus side of path: 834 steps. Energy= -161.7887703 time= 0.43 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -152.3465849 0.23586 -152.1107205 9.6780 -161.7887703 65.553 18.800 4.475 20.561 Known (#9) Known (#10) Connection established between members of the U set. >>>>> Path run for ts 7 ... Plus side of path: 552 steps. Energy= -147.9330306 time= 0.27 Minus side of path: 849 steps. Energy= -157.0469887 time= 0.44 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -147.9330306 0.25331 -147.6797205 9.3673 -157.0469887 67.363 19.024 4.362 21.093 *NEW* (Placed in 11) *NEW* (Placed in 12) Connection established between members of the U set. >>>>> Path run for ts 8 ... tryconnect> Trying this transition state path again with pushoff= 0.1000000000E-01 Plus side of path: 524 steps. Energy= -147.9330306 time= 0.26 Minus side of path: 866 steps. Energy= -157.0469887 time= 0.44 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -147.9330306 0.25331 -147.6797205 9.3673 -157.0469887 67.469 18.968 4.426 20.788 Known (#11) Known (#12) Connection established between members of the U set. >>>>> Path run for ts 9 ... Plus side of path: 610 steps. Energy= -161.7298896 time= 0.31 Minus side of path: 702 steps. Energy= -164.3820324 time= 0.36 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -161.7298896 5.5253 -156.2046180 8.1774 -164.3820324 76.489 11.589 2.536 36.275 *NEW* (Placed in 13) *NEW* (Placed in 14) Connection established between members of the U set. >>>>> Path run for ts 10 ... tryconnect> Trying this transition state path again with pushoff= 0.1000000000E-01 Plus side of path: 741 steps. Energy= -167.2413576 time= 0.39 Minus side of path: 576 steps. Energy= -163.2633561 time= 0.29 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -167.2413576 4.1438 -163.0975820 0.16577 -163.2633561 78.413 45.651 1.771 51.953 Known (#3) Known (#8) Alternative path found between members of the F set. tryconnect> Interpolation for minima 1_S and 6_U using 50 initial images (interp attempt set to #20) ... intlbfgs> extra distance before turning on constraint potential is initially 1.100000 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> Total number of atoms moving less than threshold= 0 intlbfgs> in chekcperc intlbfgs> Number of bonds (QCISB): 91 intlbfgs> Number of angles(QCISB): 90 NCONSTRAINT= 91 NCONMAX= 640 1 3 2 4 3 5 4 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42 44 43 45 44 46 45 47 46 48 47 49 48 50 49 51 50 52 51 53 52 54 53 55 54 56 55 57 56 58 57 59 58 60 59 61 60 62 61 63 62 64 63 65 64 66 65 67 66 68 67 69 68 70 69 71 70 72 71 73 72 74 73 75 74 76 75 77 76 78 77 79 78 80 79 81 80 82 81 83 82 84 83 85 84 86 85 87 86 88 87 89 88 90 89 91 90 92 intlbfgs> First and second neighbour constraints: 91 90 total: 181 4 5 7 9 10 17 18 20 23 intlbfgs> maximum constraints 23 for atom 58 intlbfgs> largest number of common constraint atoms for any group is: -1 intlbfgs> constrained potential finished, time= 0.0 number of repulsions= 0 intlbfgs> Remove image 2 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.050000000 1.575000000 concutabs is 1.200000000 intlbfgs> Remove image 2 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.102500000 1.653750000 concutabs is 1.300000000 intlbfgs> Remove image 49 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.157625000 1.736437500 concutabs is 1.400000000 intlbfgs> Remove image 48 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.157625000 1.823259375 concutabs is 1.500000000 intlbfgs> Remove image 47 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.157625000 1.823259375 concutabs reset to 1.100000000 intlbfgs> Add an image between 1 and 2 INTIMAGE= 45 intlbfgs> Remove image 26 intlbfgs> Remove image 23 intlbfgs> Remove image 23 intlbfgs> Remove image 22 intlbfgs> switch on true potential at step 5258 fraction= 0.000000 images= 42 time= 7.0 intlbfgs> Allowing 2000 further optimization steps intlbfgs> Remove image 43 intlbfgs> Remove image 2 intlbfgs> Remove image 41 intlbfgs> Remove image 40 intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> Remove image 38 intlbfgs> Remove image 2 intlbfgs> Remove image 2 intlbfgs> Remove image 27 intlbfgs> After 9242 steps, energy/image= 0.2233368896E-03 RMS= 0.11800283E-01 images= 34 intlbfgs> retaining 34 QCI images, highest energy= 0.6182175152E-03 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" Time to go through NEB: 16.3120000000000118 Double-ended search iterations= 1700 RMS= 0.2941 Dev= 0.40% S= 11.31 time= 16.31 Following 1 images are candidates for TS: 32 Converged to TS (number of iterations): 34 DNEB run yielded 1 true transition state(s) time= 0.65 Energies: -1.6753762008160163E+02 isnewts> transition state is the same as number 3 energy= -167.5376200816 tryconnect> Try the path again for ts 1 with pushoff= 0.1000000000E-01 >>>>> Path run for ts 11 ... tryconnect> Trying this transition state path again with pushoff= 0.1000000000E-01 Plus side of path: 448 steps. Energy= -167.5380948 time= 0.22 Minus side of path: 620 steps. Energy= -169.2134332 time= 0.32 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -167.5380948 0.47472E-03 -167.5376201 1.6758 -169.2134332 21.268 10.912 5.224 17.612 Known (#6) Known (#7) Connection established between members of the U set. >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 7 ts are known >>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 5 steps with 3 missing connections, weight= 0.18803E+11 decide> The unconnected minima in the chain and their distances are: 3 5.46 13 13 8.59 6 7 10.52 1 tryconnect> Interpolation for minima 3_F and 13_U using 50 initial images (interp attempt set to #20) ... intlbfgs> extra distance before turning on constraint potential is initially 1.100000 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> Total number of atoms moving less than threshold= 14 intlbfgs> in chekcperc intlbfgs> Number of bonds (QCISB): 91 intlbfgs> Number of angles(QCISB): 90 NCONSTRAINT= 83 NCONMAX= 640 1 3 2 4 3 5 4 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42 44 43 45 44 46 45 47 46 48 47 49 48 50 49 51 50 52 51 53 52 54 53 55 54 56 55 57 56 58 57 59 58 60 59 61 60 62 61 63 62 64 63 65 64 66 65 67 66 68 67 69 68 70 69 71 70 72 71 73 72 74 73 75 74 76 75 77 76 78 77 79 78 80 79 81 80 82 81 83 82 84 83 85 84 86 85 87 86 88 87 89 88 90 89 91 90 92 intlbfgs> First and second neighbour constraints: 83 86 total: 169 5 6 7 8 9 14 16 18 intlbfgs> maximum constraints 18 for atom 56 intlbfgs> largest number of common constraint atoms for any group is: -1 intlbfgs> constrained potential finished, time= 0.0 number of repulsions= 11 intlbfgs> Remove image 25 intlbfgs> Add an image between 1 and 2 INTIMAGE= 49 intlbfgs> Remove image 25 intlbfgs> Remove image 26 intlbfgs> Add an image between 1 and 2 INTIMAGE= 48 intlbfgs> Remove image 25 intlbfgs> switch on true potential at step 2031 fraction= 0.000000 images= 48 time= 4.7 intlbfgs> Allowing 2000 further optimization steps intlbfgs> Remove image 2 intlbfgs> Remove image 2 intlbfgs> Remove image 2 intlbfgs> Remove image 2 intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> Remove image 5 intlbfgs> Remove image 7 intlbfgs> Remove image 10 intlbfgs> Remove image 13 intlbfgs> After 6031 steps, energy/image= 0.1280688965E-02 RMS= 0.80468116E-02 images= 40 intlbfgs> retaining 40 QCI images, highest energy= 0.5739969104E-02 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" Time to go through NEB: 27.8119999999999550 Double-ended search iterations= 2000 RMS= 0.4370 Dev= 4.32% S= 7.70 time= 27.81 Following 1 images are candidates for TS: 31 Converged to TS (number of iterations): 38 DNEB run yielded 1 true transition state(s) time= 0.71 Energies: -1.6157617959548995E+02 >>>>> Path run for ts 12 ... Plus side of path: 501 steps. Energy= -161.7298896 time= 0.25 Minus side of path: 531 steps. Energy= -167.2413575 time= 0.26 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -161.7298896 0.15371 -161.5761796 5.6652 -167.2413575 14.359 5.460 11.907 7.727 Known (#13) Known (#3) Unconnected minimum 13 found its way to F set. tryconnect> Interpolation for minima 6_U and 13_F using 50 initial images (interp attempt set to #20) ... intlbfgs> extra distance before turning on constraint potential is initially 1.100000 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> Total number of atoms moving less than threshold= 1 intlbfgs> in chekcperc intlbfgs> Number of bonds (QCISB): 91 intlbfgs> Number of angles(QCISB): 90 NCONSTRAINT= 91 NCONMAX= 640 1 3 2 4 3 5 4 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42 44 43 45 44 46 45 47 46 48 47 49 48 50 49 51 50 52 51 53 52 54 53 55 54 56 55 57 56 58 57 59 58 60 59 61 60 62 61 63 62 64 63 65 64 66 65 67 66 68 67 69 68 70 69 71 70 72 71 73 72 74 73 75 74 76 75 77 76 78 77 79 78 80 79 81 80 82 81 83 82 84 83 85 84 86 85 87 86 88 87 89 88 90 89 91 90 92 intlbfgs> First and second neighbour constraints: 91 90 total: 181 4 6 8 12 15 16 18 19 21 intlbfgs> maximum constraints 21 for atom 58 intlbfgs> largest number of common constraint atoms for any group is: -1 intlbfgs> constrained potential finished, time= 0.0 number of repulsions= 0 intlbfgs> Remove image 30 intlbfgs> Remove image 26 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.050000000 1.575000000 concutabs is 1.200000000 intlbfgs> Remove image 2 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.050000000 1.575000000 concutabs reset to 1.100000000 intlbfgs> Remove image 28 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.050000000 1.653750000 concutabs is 1.200000000 intlbfgs> Remove image 2 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.050000000 1.653750000 concutabs reset to 1.100000000 intlbfgs> Add an image between 46 and 47 INTIMAGE= 45 intlbfgs> Remove image 23 intlbfgs> switch on true potential at step 4107 fraction= 0.000000 images= 45 time= 9.1 intlbfgs> Allowing 2000 further optimization steps intlbfgs> Remove image 46 intlbfgs> Remove image 45 intlbfgs> Remove image 44 intlbfgs> Remove image 42 intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> Remove image 2 intlbfgs> Remove image 41 intlbfgs> Remove image 38 intlbfgs> Remove image 9 intlbfgs> After 8107 steps, energy/image= 0.1051738742E-02 RMS= 0.59554907E-02 images= 37 intlbfgs> retaining 37 QCI images, highest energy= 0.3741562996E-02 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" Time to go through NEB: 20.1759999999999877 Double-ended search iterations= 1850 RMS= 0.5995 Dev= 1.36% S= 11.26 time= 20.18 Following 2 images are candidates for TS: 14 33 Converged to TS (number of iterations): 38 Converged to TS (number of iterations): 47 DNEB run yielded 2 true transition state(s) time= 1.58 Energies: -1.6674424815741943E+02 -1.6157617959583715E+02 isnewts> transition state is the same as number 12 energy= -161.5761795958 tryconnect> Try the path again for ts 2 with pushoff= 0.1000000000E-01 >>>>> Path run for ts 13 ... Plus side of path: 550 steps. Energy= -167.2413576 time= 0.27 Minus side of path: 666 steps. Energy= -169.2134332 time= 0.34 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -167.2413576 0.49711 -166.7442482 2.4692 -169.2134332 32.994 15.652 7.186 12.802 Known (#3) Known (#7) Unconnected minimum 7 found its way to F set. >>>>> Path run for ts 14 ... tryconnect> Trying this transition state path again with pushoff= 0.1000000000E-01 Plus side of path: 505 steps. Energy= -161.7298896 time= 0.25 Minus side of path: 527 steps. Energy= -167.2413576 time= 0.34 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -161.7298896 0.15371 -161.5761796 5.6652 -167.2413576 16.374 5.460 11.971 7.686 Known (#13) Known (#3) Alternative path found between members of the F set. tryconnect> Interpolation for minima 1_S and 7_F using 50 initial images (interp attempt set to #20) ... intlbfgs> extra distance before turning on constraint potential is initially 1.100000 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> Total number of atoms moving less than threshold= 0 intlbfgs> in chekcperc intlbfgs> Number of bonds (QCISB): 91 intlbfgs> Number of angles(QCISB): 90 NCONSTRAINT= 91 NCONMAX= 640 1 3 2 4 3 5 4 6 5 7 6 8 7 9 8 10 9 11 10 12 11 13 12 14 13 15 14 16 15 17 16 18 17 19 18 20 19 21 20 22 21 23 22 24 23 25 24 26 25 27 26 28 27 29 28 30 29 31 30 32 31 33 32 34 33 35 34 36 35 37 36 38 37 39 38 40 39 41 40 42 41 43 42 44 43 45 44 46 45 47 46 48 47 49 48 50 49 51 50 52 51 53 52 54 53 55 54 56 55 57 56 58 57 59 58 60 59 61 60 62 61 63 62 64 63 65 64 66 65 67 66 68 67 69 68 70 69 71 70 72 71 73 72 74 73 75 74 76 75 77 76 78 77 79 78 80 79 81 80 82 81 83 82 84 83 85 84 86 85 87 86 88 87 89 88 90 89 91 90 92 intlbfgs> First and second neighbour constraints: 91 90 total: 181 2 4 5 7 8 10 12 13 intlbfgs> maximum constraints 13 for atom 83 intlbfgs> largest number of common constraint atoms for any group is: -1 intlbfgs> constrained potential finished, time= 0.0 number of repulsions= 0 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.050000000 1.575000000 concutabs is 1.200000000 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.102500000 1.653750000 concutabs is 1.300000000 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.102500000 1.653750000 concutabs reset to 1.100000000 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.157625000 1.736437500 concutabs is 1.200000000 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.157625000 1.736437500 concutabs reset to 1.100000000 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.215506250 1.823259375 concutabs is 1.200000000 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.215506250 1.823259375 concutabs reset to 1.100000000 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.276281563 1.914422344 concutabs is 1.200000000 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.276281563 1.914422344 concutabs reset to 1.100000000 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now 1.340095641 2.010143461 concutabs is 1.200000000 intlbfgs> Remove image 26 intlbfgs> Interpolation is NOT stuck. Converge thresholds are 1.340095641 2.010143461 concutabs reset to 1.100000000 intlbfgs> Add an image between 1 and 2 INTIMAGE= 49 intlbfgs> Remove image 25 intlbfgs> Remove image 24 intlbfgs> switch on true potential at step 7312 fraction= 0.000000 images= 48 time= 14.38400000 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Allowing 2000 further optimization steps intlbfgs> Remove image 49 intlbfgs> Remove image 2 intlbfgs> Remove image 2 intlbfgs> Remove image 46 intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> Remove image 42 intlbfgs> Remove image 42 intlbfgs> Remove image 2 intlbfgs> Remove image 16 intlbfgs> After 11312 steps, energy/image= 0.6742275855E-04 RMS= 0.77795012E-03 images= 40 intlbfgs> retaining 40 QCI images, highest energy= 0.1355415810E-03 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" Time to go through NEB: 19.8959999999999582 Double-ended search iterations= 2000 RMS= 0.2614 Dev= 0.10% S= 11.14 time= 19.90 Following 1 images are candidates for TS: 29 Converged to TS (number of iterations): 36 DNEB run yielded 1 true transition state(s) time= 0.75 Energies: -1.6881077126220956E+02 >>>>> Path run for ts 15 ... Plus side of path: 525 steps. Energy= -169.2134332 time= 0.26 Minus side of path: 517 steps. Energy= -170.3852743 time= 0.26 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -169.2134332 0.40266 -168.8107713 1.5745 -170.3852743 22.498 10.520 6.653 13.828 Known (#7) Known (#1) Connected path found ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N 15 -170.3852743 1.5745 -168.8107713 0.40266 -169.2134332 22.498 10.520 6.653 13.828 13 -169.2134332 2.4692 -166.7442482 0.49711 -167.2413576 32.994 15.652 7.186 12.802 1 -167.2413576 26.113 -141.1285517 53.859 -194.9871228 323.655 82.988 1.752 52.499 Number of TS in the path = 3 Number of cycles = 4 Elapsed time= 545.41 OPTIM> # of energy calls= 0 time= 0.00 %= 0.0 OPTIM> # of energy+gradient calls= 1825640 time= 299.83 %= 55.0 OPTIM> # of energy+gradient+Hessian calls= 0 time= 0.00 %= 0.0