----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:42:59.114 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 190 : : # atomic orbitals 189 : : # shells 119 : : # electrons 191 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -102.4009092 -0.102401E+03 0.291E-05 0.69 0.0 T 2 -102.4009092 0.117808E-10 0.496E-05 0.69 218.9 T 3 -102.4009092 -0.154898E-10 0.103E-05 0.69 1050.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6635192 -18.0553 ... ... ... ... 90 2.0000 -0.3731304 -10.1534 91 2.0000 -0.3434175 -9.3449 92 2.0000 -0.3351276 -9.1193 93 2.0000 -0.3274733 -8.9110 94 2.0000 -0.3223900 -8.7727 95 2.0000 -0.3147509 -8.5648 96 1.0000 -0.2331092 -6.3432 (HOMO) 97 0.0000 -0.2077251 -5.6525 (LUMO) 98 -0.1979021 -5.3852 99 -0.1925017 -5.2382 100 -0.1907463 -5.1905 101 -0.1801888 -4.9032 ... ... ... 189 1.8415738 50.1118 ------------------------------------------------------------- HL-Gap 0.0253841 Eh 0.6907 eV Fermi-level -0.2471736 Eh -6.7259 eV SCC (total) 0 d, 0 h, 0 min, 0.056 sec SCC setup ... 0 min, 0.002 sec ( 3.144%) Dispersion ... 0 min, 0.001 sec ( 1.914%) classical contributions ... 0 min, 0.000 sec ( 0.246%) integral evaluation ... 0 min, 0.008 sec ( 14.546%) iterations ... 0 min, 0.017 sec ( 29.898%) molecular gradient ... 0 min, 0.027 sec ( 48.958%) printout ... 0 min, 0.001 sec ( 1.255%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.077022739365 Eh :: :: total w/o Gsasa/hb -101.049108930339 Eh :: :: gradient norm 0.076135030887 Eh/a0 :: :: HOMO-LUMO gap 0.690735911397 eV :: ::.................................................:: :: SCC energy -102.400909177459 Eh :: :: -> isotropic ES 0.098843319454 Eh :: :: -> anisotropic ES 0.036509751353 Eh :: :: -> anisotropic XC 0.068084161963 Eh :: :: -> dispersion -0.112073497942 Eh :: :: -> Gsolv -0.032755473442 Eh :: :: -> Gelec -0.004841664416 Eh :: :: -> Gsasa -0.032437688898 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.317623508144 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000051 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 255 : : ANC micro-cycles 20 : : degrees of freedom 249 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0074648407661781E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010129 0.010188 0.010215 0.010307 0.010599 0.010707 0.010770 0.010951 0.011122 0.011318 0.011527 Highest eigenvalues 1.463914 1.468947 1.471554 1.822419 1.828666 1.829630 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -102.4009092 -0.102401E+03 0.968E-06 0.69 0.0 T 2 -102.4009092 0.127898E-11 0.169E-05 0.69 643.3 T 3 -102.4009092 -0.346745E-11 0.222E-06 0.69 4875.3 T SCC iter. ... 0 min, 0.015 sec gradient ... 0 min, 0.027 sec * total energy : -101.0770227 Eh change -0.5826450E-12 Eh gradient norm : 0.0761350 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3617869 α lambda -0.1332165E-01 maximum displ.: 0.0955315 α in ANC's #23, #57, #47, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -102.4741113 -0.102474E+03 0.188E-01 0.78 0.0 T 2 -102.4739468 0.164507E-03 0.279E-01 0.79 1.0 T 3 -102.4743288 -0.382031E-03 0.792E-02 0.78 1.0 T 4 -102.4743252 0.357820E-05 0.617E-02 0.78 1.0 T 5 -102.4743407 -0.155044E-04 0.242E-02 0.78 1.0 T 6 -102.4743448 -0.406722E-05 0.956E-03 0.78 1.1 T 7 -102.4743455 -0.682711E-06 0.559E-03 0.78 1.9 T 8 -102.4743456 -0.809483E-07 0.258E-03 0.78 4.2 T 9 -102.4743456 -0.212461E-07 0.104E-03 0.78 10.5 T 10 -102.4743456 -0.303628E-07 0.691E-04 0.78 15.7 T 11 -102.4743456 -0.159566E-07 0.269E-04 0.78 40.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.027 sec * total energy : -101.0859181 Eh change -0.8895362E-02 Eh gradient norm : 0.0303665 Eh/α predicted -0.7533350E-02 ( -15.31%) displ. norm : 0.4268008 α lambda -0.4953675E-02 maximum displ.: 0.1995142 α in ANC's #13, #23, #15, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -102.5128160 -0.102513E+03 0.155E-01 0.83 0.0 T 2 -102.5127670 0.490104E-04 0.237E-01 0.86 1.0 T 3 -102.5129614 -0.194364E-03 0.470E-02 0.84 1.0 T 4 -102.5129590 0.237114E-05 0.345E-02 0.84 1.0 T 5 -102.5129646 -0.559696E-05 0.220E-02 0.84 1.0 T 6 -102.5129672 -0.258818E-05 0.460E-03 0.84 2.4 T 7 -102.5129674 -0.184451E-06 0.279E-03 0.84 3.9 T 8 -102.5129674 -0.526451E-07 0.230E-03 0.84 4.7 T 9 -102.5129675 -0.435441E-07 0.965E-04 0.84 11.2 T 10 -102.5129675 -0.964738E-08 0.490E-04 0.84 22.1 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.027 sec * total energy : -101.0882635 Eh change -0.2345380E-02 Eh gradient norm : 0.0182552 Eh/α predicted -0.2928021E-02 ( 24.84%) displ. norm : 0.4157312 α lambda -0.3455414E-02 maximum displ.: 0.1734771 α in ANC's #47, #30, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -102.5244832 -0.102524E+03 0.184E-01 0.89 0.0 T 2 -102.5243656 0.117642E-03 0.292E-01 0.92 1.0 T 3 -102.5246489 -0.283279E-03 0.629E-02 0.90 1.0 T 4 -102.5246436 0.524471E-05 0.490E-02 0.90 1.0 T 5 -102.5246579 -0.143294E-04 0.272E-02 0.90 1.0 T 6 -102.5246626 -0.468277E-05 0.618E-03 0.90 1.8 T 7 -102.5246628 -0.123138E-06 0.421E-03 0.90 2.6 T 8 -102.5246628 -0.794545E-07 0.206E-03 0.90 5.3 T 9 -102.5246629 -0.354732E-07 0.107E-03 0.90 10.2 T 10 -102.5246629 -0.132432E-07 0.658E-04 0.90 16.5 T 11 -102.5246629 -0.139443E-08 0.324E-04 0.90 33.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.027 sec * total energy : -101.0892559 Eh change -0.9924448E-03 Eh gradient norm : 0.0223928 Eh/α predicted -0.2026347E-02 ( 104.18%) displ. norm : 0.1968639 α lambda -0.1725567E-02 maximum displ.: 0.0720067 α in ANC's #14, #10, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -102.5113906 -0.102511E+03 0.531E-02 0.90 0.0 T 2 -102.5113907 -0.830607E-07 0.614E-02 0.90 1.0 T 3 -102.5114102 -0.195345E-04 0.326E-02 0.90 1.0 T 4 -102.5114108 -0.558075E-06 0.177E-02 0.90 1.0 T 5 -102.5114129 -0.210507E-05 0.134E-02 0.90 1.0 T 6 -102.5114135 -0.597165E-06 0.159E-03 0.90 6.8 T 7 -102.5114135 0.347255E-08 0.163E-03 0.90 6.6 T 8 -102.5114135 -0.187894E-07 0.675E-04 0.90 16.1 T 9 -102.5114135 -0.156484E-08 0.304E-04 0.90 35.7 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.027 sec * total energy : -101.0905075 Eh change -0.1251621E-02 Eh gradient norm : 0.0105315 Eh/α predicted -0.8962284E-03 ( -28.39%) displ. norm : 0.4028570 α lambda -0.1406219E-02 maximum displ.: 0.1626051 α in ANC's #14, #10, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -102.5009834 -0.102501E+03 0.767E-02 0.89 0.0 T 2 -102.5009727 0.106636E-04 0.100E-01 0.91 1.0 T 3 -102.5010193 -0.466241E-04 0.361E-02 0.90 1.0 T 4 -102.5010203 -0.949187E-06 0.252E-02 0.90 1.0 T 5 -102.5010209 -0.626187E-06 0.174E-02 0.90 1.0 T 6 -102.5010227 -0.176654E-05 0.254E-03 0.90 4.3 T 7 -102.5010227 -0.160999E-07 0.236E-03 0.90 4.6 T 8 -102.5010227 -0.315032E-07 0.688E-04 0.90 15.8 T 9 -102.5010227 0.179946E-08 0.374E-04 0.90 29.0 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.027 sec * total energy : -101.0914416 Eh change -0.9340764E-03 Eh gradient norm : 0.0132575 Eh/α predicted -0.8172236E-03 ( -12.51%) displ. norm : 0.3960418 α lambda -0.8378590E-03 maximum displ.: 0.1738421 α in ANC's #9, #14, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -102.4996336 -0.102500E+03 0.701E-02 0.89 0.0 T 2 -102.4996161 0.174705E-04 0.105E-01 0.90 1.0 T 3 -102.4996476 -0.314920E-04 0.267E-02 0.90 1.0 T 4 -102.4996451 0.252467E-05 0.193E-02 0.90 1.0 T 5 -102.4996482 -0.318088E-05 0.104E-02 0.90 1.0 T 6 -102.4996489 -0.617837E-06 0.168E-03 0.90 6.5 T 7 -102.4996489 -0.901451E-09 0.190E-03 0.90 5.7 T 8 -102.4996489 -0.140474E-07 0.397E-04 0.90 27.3 T 9 -102.4996489 0.625349E-09 0.390E-04 0.90 27.8 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.027 sec * total energy : -101.0920612 Eh change -0.6195273E-03 Eh gradient norm : 0.0125405 Eh/α predicted -0.4846371E-03 ( -21.77%) displ. norm : 0.4415218 α lambda -0.7859303E-03 maximum displ.: 0.2141751 α in ANC's #9, #10, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -102.5039206 -0.102504E+03 0.783E-02 0.90 0.0 T 2 -102.5038791 0.414668E-04 0.137E-01 0.91 1.0 T 3 -102.5039367 -0.575428E-04 0.262E-02 0.91 1.0 T 4 -102.5039337 0.295484E-05 0.260E-02 0.91 1.0 T 5 -102.5039373 -0.361852E-05 0.385E-03 0.91 2.8 T 6 -102.5039375 -0.146138E-06 0.275E-03 0.91 3.9 T 7 -102.5039375 -0.271868E-07 0.131E-03 0.91 8.3 T 8 -102.5039375 -0.464807E-08 0.466E-04 0.91 23.3 T 9 -102.5039375 -0.188177E-08 0.378E-04 0.91 28.7 T SCC iter. ... 0 min, 0.041 sec gradient ... 0 min, 0.027 sec * total energy : -101.0926296 Eh change -0.5684566E-03 Eh gradient norm : 0.0067977 Eh/α predicted -0.4695689E-03 ( -17.40%) displ. norm : 0.4033782 α lambda -0.5124746E-03 maximum displ.: 0.2055717 α in ANC's #9, #10, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -102.5102375 -0.102510E+03 0.695E-02 0.93 0.0 T 2 -102.5102073 0.301926E-04 0.122E-01 0.94 1.0 T 3 -102.5102508 -0.434887E-04 0.244E-02 0.93 1.0 T 4 -102.5102471 0.367514E-05 0.257E-02 0.93 1.0 T 5 -102.5102513 -0.419033E-05 0.491E-03 0.93 2.2 T 6 -102.5102515 -0.191596E-06 0.241E-03 0.93 4.5 T 7 -102.5102516 -0.258275E-07 0.131E-03 0.93 8.3 T 8 -102.5102516 0.210159E-08 0.653E-04 0.93 16.6 T 9 -102.5102516 -0.677122E-08 0.308E-04 0.93 35.3 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.027 sec * total energy : -101.0929689 Eh change -0.3392683E-03 Eh gradient norm : 0.0041848 Eh/α predicted -0.2979337E-03 ( -12.18%) displ. norm : 0.3361467 α lambda -0.3379998E-03 maximum displ.: 0.1762481 α in ANC's #9, #10, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -102.5151111 -0.102515E+03 0.545E-02 0.93 0.0 T 2 -102.5150801 0.309860E-04 0.912E-02 0.93 1.0 T 3 -102.5151271 -0.469887E-04 0.208E-02 0.93 1.0 T 4 -102.5151256 0.144947E-05 0.146E-02 0.93 1.0 T 5 -102.5151273 -0.169447E-05 0.961E-03 0.93 1.1 T 6 -102.5151278 -0.449552E-06 0.156E-03 0.93 6.9 T 7 -102.5151278 -0.357107E-07 0.859E-04 0.93 12.6 T 8 -102.5151278 -0.108576E-07 0.451E-04 0.93 24.0 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -101.0931658 Eh change -0.1968916E-03 Eh gradient norm : 0.0086628 Eh/α predicted -0.1880972E-03 ( -4.47%) displ. norm : 0.3238811 α lambda -0.2373575E-03 maximum displ.: 0.1667283 α in ANC's #9, #4, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -102.5129536 -0.102513E+03 0.393E-02 0.94 0.0 T 2 -102.5129482 0.536581E-05 0.489E-02 0.94 1.0 T 3 -102.5129576 -0.937056E-05 0.203E-02 0.94 1.0 T 4 -102.5129554 0.220248E-05 0.149E-02 0.94 1.0 T 5 -102.5129581 -0.270375E-05 0.323E-03 0.94 3.4 T 6 -102.5129582 -0.879119E-07 0.149E-03 0.94 7.3 T 7 -102.5129582 -0.164760E-07 0.711E-04 0.94 15.3 T 8 -102.5129582 -0.216005E-11 0.282E-04 0.94 38.4 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.027 sec * total energy : -101.0933312 Eh change -0.1654660E-03 Eh gradient norm : 0.0039970 Eh/α predicted -0.1311286E-03 ( -20.75%) displ. norm : 0.2965438 α lambda -0.2183062E-03 maximum displ.: 0.1388101 α in ANC's #9, #4, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -102.5122041 -0.102512E+03 0.333E-02 0.95 0.0 T 2 -102.5122031 0.104345E-05 0.258E-02 0.95 1.0 T 3 -102.5122018 0.122149E-05 0.269E-02 0.95 1.0 T 4 -102.5122055 -0.367500E-05 0.828E-03 0.95 1.3 T 5 -102.5122064 -0.910743E-06 0.304E-03 0.95 3.6 T 6 -102.5122066 -0.164501E-06 0.773E-04 0.95 14.0 T 7 -102.5122066 0.146090E-08 0.597E-04 0.95 18.2 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -101.0935028 Eh change -0.1715644E-03 Eh gradient norm : 0.0035032 Eh/α predicted -0.1187522E-03 ( -30.78%) displ. norm : 0.3693107 α lambda -0.2576570E-03 maximum displ.: 0.1693166 α in ANC's #4, #9, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -102.5108402 -0.102511E+03 0.444E-02 0.96 0.0 T 2 -102.5108384 0.175994E-05 0.408E-02 0.96 1.0 T 3 -102.5108403 -0.189662E-05 0.309E-02 0.96 1.0 T 4 -102.5108418 -0.149080E-05 0.550E-03 0.96 2.0 T 5 -102.5108424 -0.553261E-06 0.347E-03 0.96 3.1 T 6 -102.5108424 -0.438341E-07 0.857E-04 0.96 12.7 T 7 -102.5108424 -0.103567E-07 0.805E-04 0.96 13.5 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -101.0936841 Eh change -0.1812809E-03 Eh gradient norm : 0.0034040 Eh/α predicted -0.1464057E-03 ( -19.24%) displ. norm : 0.2992311 α lambda -0.1623009E-03 maximum displ.: 0.1471231 α in ANC's #4, #9, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -102.5098979 -0.102510E+03 0.365E-02 0.97 0.0 T 2 -102.5098969 0.951231E-06 0.341E-02 0.97 1.0 T 3 -102.5098982 -0.128342E-05 0.244E-02 0.97 1.0 T 4 -102.5098990 -0.820953E-06 0.300E-03 0.97 3.6 T 5 -102.5098992 -0.240177E-06 0.191E-03 0.97 5.7 T 6 -102.5098993 -0.159346E-07 0.911E-04 0.97 11.9 T 7 -102.5098993 -0.472096E-08 0.343E-04 0.97 31.6 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -101.0937873 Eh change -0.1031891E-03 Eh gradient norm : 0.0035967 Eh/α predicted -0.8841794E-04 ( -14.31%) displ. norm : 0.2065248 α lambda -0.1013767E-03 maximum displ.: 0.1101877 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -102.5105004 -0.102511E+03 0.263E-02 0.97 0.0 T 2 -102.5104999 0.502604E-06 0.275E-02 0.98 1.0 T 3 -102.5105011 -0.123608E-05 0.154E-02 0.97 1.0 T 4 -102.5105012 -0.128496E-07 0.629E-03 0.97 1.7 T 5 -102.5105015 -0.321632E-06 0.225E-03 0.97 4.8 T 6 -102.5105015 -0.359062E-07 0.568E-04 0.97 19.1 T 7 -102.5105015 0.489763E-09 0.603E-04 0.97 18.0 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -101.0938582 Eh change -0.7090046E-04 Eh gradient norm : 0.0024141 Eh/α predicted -0.5285151E-04 ( -25.46%) displ. norm : 0.1736540 α lambda -0.7632461E-04 maximum displ.: 0.0986745 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -102.5115738 -0.102512E+03 0.280E-02 0.98 0.0 T 2 -102.5115725 0.135785E-05 0.376E-02 0.98 1.0 T 3 -102.5115756 -0.310335E-05 0.128E-02 0.98 1.0 T 4 -102.5115751 0.467277E-06 0.900E-03 0.98 1.2 T 5 -102.5115757 -0.623117E-06 0.291E-03 0.98 3.7 T 6 -102.5115758 -0.743981E-07 0.508E-04 0.98 21.3 T 7 -102.5115758 0.221665E-08 0.637E-04 0.98 17.0 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -101.0939141 Eh change -0.5590710E-04 Eh gradient norm : 0.0015721 Eh/α predicted -0.3931389E-04 ( -29.68%) displ. norm : 0.2369495 α lambda -0.5362917E-04 maximum displ.: 0.1363878 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -102.5125246 -0.102513E+03 0.404E-02 0.98 0.0 T 2 -102.5125215 0.312659E-05 0.569E-02 0.99 1.0 T 3 -102.5125285 -0.701840E-05 0.179E-02 0.98 1.0 T 4 -102.5125277 0.846141E-06 0.131E-02 0.98 1.0 T 5 -102.5125288 -0.110714E-05 0.463E-03 0.98 2.3 T 6 -102.5125289 -0.168983E-06 0.724E-04 0.98 15.0 T 7 -102.5125289 -0.250367E-08 0.676E-04 0.98 16.1 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0939613 Eh change -0.4725572E-04 Eh gradient norm : 0.0019146 Eh/α predicted -0.2748757E-04 ( -41.83%) displ. norm : 0.1127687 α lambda -0.2453676E-04 maximum displ.: 0.0657003 α in ANC's #4, #5, #1, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -102.5121841 -0.102512E+03 0.164E-02 0.98 0.0 T 2 -102.5121839 0.249788E-06 0.190E-02 0.99 1.0 T 3 -102.5121847 -0.799803E-06 0.915E-03 0.98 1.2 T 4 -102.5121846 0.366725E-07 0.474E-03 0.98 2.3 T 5 -102.5121848 -0.131369E-06 0.228E-03 0.98 4.8 T 6 -102.5121848 -0.318105E-07 0.369E-04 0.98 29.4 T 7 -102.5121848 -0.475637E-09 0.248E-04 0.98 43.8 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -101.0939897 Eh change -0.2841090E-04 Eh gradient norm : 0.0013778 Eh/α predicted -0.1233992E-04 ( -56.57%) displ. norm : 0.1998770 α lambda -0.4062726E-04 maximum displ.: 0.1113531 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -102.5122109 -0.102512E+03 0.228E-02 0.99 0.0 T 2 -102.5122107 0.251254E-06 0.193E-02 0.99 1.0 T 3 -102.5122112 -0.539112E-06 0.179E-02 0.99 1.0 T 4 -102.5122121 -0.888880E-06 0.695E-03 0.99 1.6 T 5 -102.5122126 -0.472244E-06 0.298E-03 0.99 3.6 T 6 -102.5122127 -0.794229E-07 0.596E-04 0.99 18.2 T 7 -102.5122127 -0.189803E-08 0.402E-04 0.99 27.0 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0940217 Eh change -0.3200709E-04 Eh gradient norm : 0.0021614 Eh/α predicted -0.2067866E-04 ( -35.39%) displ. norm : 0.0945529 α lambda -0.2425886E-04 maximum displ.: 0.0545536 α in ANC's #4, #1, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -102.5117839 -0.102512E+03 0.106E-02 0.99 0.0 T 2 -102.5117837 0.226801E-06 0.960E-03 0.99 1.1 T 3 -102.5117839 -0.182119E-06 0.812E-03 0.99 1.3 T 4 -102.5117840 -0.126244E-06 0.282E-03 0.99 3.8 T 5 -102.5117841 -0.129461E-06 0.101E-03 0.99 10.7 T 6 -102.5117842 -0.772174E-08 0.274E-04 0.99 39.6 T 7 -102.5117842 -0.388951E-09 0.165E-04 0.99 65.7 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0940390 Eh change -0.1723745E-04 Eh gradient norm : 0.0016348 Eh/α predicted -0.1224142E-04 ( -28.98%) displ. norm : 0.1713033 α lambda -0.2339334E-04 maximum displ.: 0.0986939 α in ANC's #4, #1, #5, ... * RMSD in coord.: 0.4626961 α energy gain -0.1701625E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9777759909101555E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010098 0.010160 0.010182 0.010259 0.010427 0.010685 0.010788 0.010992 0.011169 0.011302 0.011575 Highest eigenvalues 1.527612 1.530218 1.532004 1.920052 1.921658 1.923453 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -102.5112527 -0.102511E+03 0.172E-02 1.00 0.0 T 2 -102.5112519 0.829917E-06 0.188E-02 1.00 1.0 T 3 -102.5112532 -0.128563E-05 0.107E-02 1.00 1.0 T 4 -102.5112533 -0.139021E-06 0.356E-03 1.00 3.0 T 5 -102.5112535 -0.156257E-06 0.215E-03 1.00 5.0 T 6 -102.5112535 -0.176533E-07 0.517E-04 1.00 21.0 T 7 -102.5112535 -0.758249E-09 0.352E-04 1.00 30.8 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.027 sec * total energy : -101.0940601 Eh change -0.2106645E-04 Eh gradient norm : 0.0020319 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0255464 α lambda -0.1773498E-04 maximum displ.: 0.0090242 α in ANC's #4, #16, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -102.5118842 -0.102512E+03 0.707E-03 1.00 0.0 T 2 -102.5118843 -0.278141E-07 0.530E-03 1.00 2.0 T 3 -102.5118843 0.113619E-07 0.531E-03 1.00 2.0 T 4 -102.5118844 -0.114025E-06 0.240E-03 1.00 4.5 T 5 -102.5118844 -0.255803E-07 0.782E-04 1.00 13.9 T 6 -102.5118844 -0.121366E-07 0.271E-04 1.00 40.0 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0940722 Eh change -0.1217442E-04 Eh gradient norm : 0.0007927 Eh/α predicted -0.8933963E-05 ( -26.62%) displ. norm : 0.0709248 α lambda -0.1511284E-04 maximum displ.: 0.0289101 α in ANC's #4, #16, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -102.5127740 -0.102513E+03 0.120E-02 1.00 0.0 T 2 -102.5127741 -0.157495E-06 0.128E-02 1.00 1.0 T 3 -102.5127746 -0.438554E-06 0.681E-03 1.00 1.6 T 4 -102.5127746 -0.730354E-08 0.332E-03 1.00 3.3 T 5 -102.5127747 -0.765108E-07 0.182E-03 1.00 6.0 T 6 -102.5127747 -0.273612E-07 0.463E-04 1.00 23.5 T 7 -102.5127747 -0.153847E-09 0.316E-04 1.00 34.4 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0940832 Eh change -0.1098173E-04 Eh gradient norm : 0.0017734 Eh/α predicted -0.7576199E-05 ( -31.01%) displ. norm : 0.0761424 α lambda -0.1352232E-04 maximum displ.: 0.0325156 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -102.5126658 -0.102513E+03 0.163E-02 1.00 0.0 T 2 -102.5126643 0.143793E-05 0.241E-02 1.00 1.0 T 3 -102.5126666 -0.227309E-05 0.733E-03 1.00 1.5 T 4 -102.5126666 0.471379E-07 0.389E-03 1.00 2.8 T 5 -102.5126667 -0.153451E-06 0.208E-03 1.00 5.2 T 6 -102.5126667 -0.226223E-07 0.450E-04 1.00 24.1 T 7 -102.5126667 -0.474159E-09 0.297E-04 1.00 36.6 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0940878 Eh change -0.4612479E-05 Eh gradient norm : 0.0020368 Eh/α predicted -0.6778870E-05 ( 46.97%) displ. norm : 0.0510129 α lambda -0.2012942E-04 maximum displ.: 0.0237256 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -102.5120958 -0.102512E+03 0.883E-03 1.00 0.0 T 2 -102.5120958 -0.412409E-07 0.109E-02 1.00 1.0 T 3 -102.5120961 -0.319003E-06 0.428E-03 1.00 2.5 T 4 -102.5120961 -0.292728E-08 0.235E-03 1.00 4.6 T 5 -102.5120962 -0.272226E-07 0.181E-03 1.00 6.0 T 6 -102.5120962 -0.978511E-08 0.234E-04 1.00 46.4 T 7 -102.5120962 -0.291493E-09 0.212E-04 1.00 51.1 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0941011 Eh change -0.1329778E-04 Eh gradient norm : 0.0010918 Eh/α predicted -0.1009164E-04 ( -24.11%) displ. norm : 0.0870626 α lambda -0.1405012E-04 maximum displ.: 0.0434062 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -102.5113986 -0.102511E+03 0.122E-02 1.00 0.0 T 2 -102.5113985 0.110878E-06 0.137E-02 1.00 1.0 T 3 -102.5113989 -0.443386E-06 0.692E-03 1.00 1.6 T 4 -102.5113990 -0.444073E-07 0.311E-03 1.00 3.5 T 5 -102.5113990 -0.432769E-07 0.199E-03 1.00 5.4 T 6 -102.5113990 -0.127866E-07 0.315E-04 1.00 34.5 T 7 -102.5113990 -0.584237E-09 0.208E-04 1.00 52.1 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0941117 Eh change -0.1054587E-04 Eh gradient norm : 0.0012477 Eh/α predicted -0.7049226E-05 ( -33.16%) displ. norm : 0.0712905 α lambda -0.7756091E-05 maximum displ.: 0.0362005 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -102.5116146 -0.102512E+03 0.812E-03 1.00 0.0 T 2 -102.5116145 0.493109E-07 0.747E-03 1.00 1.5 T 3 -102.5116146 -0.101638E-06 0.525E-03 1.00 2.1 T 4 -102.5116146 -0.279641E-07 0.210E-03 1.00 5.2 T 5 -102.5116147 -0.408877E-07 0.764E-04 1.00 14.2 T 6 -102.5116147 -0.708374E-08 0.205E-04 1.00 52.8 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0941218 Eh change -0.1009602E-04 Eh gradient norm : 0.0009291 Eh/α predicted -0.3889729E-05 ( -61.47%) displ. norm : 0.1756991 α lambda -0.1862347E-04 maximum displ.: 0.0899923 α in ANC's #4, #1, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -102.5122239 -0.102512E+03 0.193E-02 1.00 0.0 T 2 -102.5122240 -0.563771E-07 0.158E-02 1.00 1.0 T 3 -102.5122241 -0.914029E-07 0.138E-02 1.00 1.0 T 4 -102.5122245 -0.406537E-06 0.444E-03 1.00 2.4 T 5 -102.5122247 -0.203228E-06 0.242E-03 1.00 4.5 T 6 -102.5122247 -0.190573E-07 0.327E-04 1.00 33.2 T 7 -102.5122247 -0.295529E-09 0.326E-04 1.00 33.3 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0941417 Eh change -0.1998078E-04 Eh gradient norm : 0.0008082 Eh/α predicted -0.9440099E-05 ( -52.75%) displ. norm : 0.2051249 α lambda -0.1399227E-04 maximum displ.: 0.1066337 α in ANC's #4, #1, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -102.5122381 -0.102512E+03 0.217E-02 1.00 0.0 T 2 -102.5122379 0.193398E-06 0.169E-02 1.01 1.0 T 3 -102.5122376 0.353914E-06 0.170E-02 1.01 1.0 T 4 -102.5122385 -0.893382E-06 0.433E-03 1.01 2.5 T 5 -102.5122386 -0.119290E-06 0.155E-03 1.01 7.0 T 6 -102.5122386 -0.119629E-07 0.375E-04 1.01 28.9 T 7 -102.5122386 -0.295088E-09 0.372E-04 1.01 29.2 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0941576 Eh change -0.1589814E-04 Eh gradient norm : 0.0010515 Eh/α predicted -0.7129681E-05 ( -55.15%) displ. norm : 0.2095995 α lambda -0.1349212E-04 maximum displ.: 0.1104370 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -102.5121878 -0.102512E+03 0.216E-02 1.01 0.0 T 2 -102.5121877 0.938980E-07 0.156E-02 1.01 1.0 T 3 -102.5121868 0.897676E-06 0.190E-02 1.01 1.0 T 4 -102.5121881 -0.129559E-05 0.333E-03 1.01 3.3 T 5 -102.5121881 -0.691333E-07 0.142E-03 1.01 7.6 T 6 -102.5121881 -0.739011E-08 0.368E-04 1.01 29.5 T 7 -102.5121881 -0.293653E-09 0.338E-04 1.01 32.1 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0941731 Eh change -0.1542182E-04 Eh gradient norm : 0.0009333 Eh/α predicted -0.6879217E-05 ( -55.39%) displ. norm : 0.2045750 α lambda -0.1378072E-04 maximum displ.: 0.1135033 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -102.5123021 -0.102512E+03 0.217E-02 1.01 0.0 T 2 -102.5123019 0.199547E-06 0.162E-02 1.02 1.0 T 3 -102.5123012 0.732028E-06 0.190E-02 1.02 1.0 T 4 -102.5123025 -0.127595E-05 0.369E-03 1.01 2.9 T 5 -102.5123027 -0.185599E-06 0.181E-03 1.02 6.0 T 6 -102.5123027 -0.155966E-07 0.494E-04 1.02 21.9 T 7 -102.5123027 0.140290E-09 0.371E-04 1.02 29.2 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0941893 Eh change -0.1625625E-04 Eh gradient norm : 0.0005062 Eh/α predicted -0.7018973E-05 ( -56.82%) displ. norm : 0.1869386 α lambda -0.1171889E-04 maximum displ.: 0.1105681 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -102.5123006 -0.102512E+03 0.201E-02 1.02 0.0 T 2 -102.5123002 0.384575E-06 0.173E-02 1.02 1.0 T 3 -102.5123003 -0.127252E-06 0.155E-02 1.02 1.0 T 4 -102.5123009 -0.556849E-06 0.296E-03 1.02 3.7 T 5 -102.5123010 -0.137232E-06 0.159E-03 1.02 6.8 T 6 -102.5123010 -0.114866E-07 0.458E-04 1.02 23.7 T 7 -102.5123010 0.379174E-09 0.305E-04 1.02 35.6 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942037 Eh change -0.1442089E-04 Eh gradient norm : 0.0005001 Eh/α predicted -0.5953481E-05 ( -58.72%) displ. norm : 0.1731756 α lambda -0.1119809E-04 maximum displ.: 0.1067271 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -102.5121568 -0.102512E+03 0.191E-02 1.02 0.0 T 2 -102.5121564 0.374527E-06 0.160E-02 1.02 1.0 T 3 -102.5121565 -0.523399E-07 0.151E-02 1.02 1.0 T 4 -102.5121570 -0.581454E-06 0.318E-03 1.02 3.4 T 5 -102.5121572 -0.184565E-06 0.160E-03 1.02 6.8 T 6 -102.5121572 -0.153909E-07 0.461E-04 1.02 23.6 T 7 -102.5121572 0.538407E-09 0.352E-04 1.02 30.8 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.028 sec * total energy : -101.0942177 Eh change -0.1398737E-04 Eh gradient norm : 0.0005887 Eh/α predicted -0.5674783E-05 ( -59.43%) displ. norm : 0.1743414 α lambda -0.1143972E-04 maximum displ.: 0.1109605 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -102.5120596 -0.102512E+03 0.194E-02 1.03 0.0 T 2 -102.5120590 0.623118E-06 0.178E-02 1.03 1.0 T 3 -102.5120595 -0.452629E-06 0.140E-02 1.03 1.0 T 4 -102.5120599 -0.436868E-06 0.339E-03 1.03 3.2 T 5 -102.5120600 -0.127690E-06 0.129E-03 1.03 8.4 T 6 -102.5120600 -0.887820E-08 0.344E-04 1.03 31.5 T 7 -102.5120600 0.581622E-09 0.311E-04 1.03 34.9 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942319 Eh change -0.1420480E-04 Eh gradient norm : 0.0006166 Eh/α predicted -0.5798550E-05 ( -59.18%) displ. norm : 0.1689134 α lambda -0.1092622E-04 maximum displ.: 0.1103708 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -102.5119714 -0.102512E+03 0.185E-02 1.03 0.0 T 2 -102.5119710 0.463004E-06 0.158E-02 1.03 1.0 T 3 -102.5119710 -0.531097E-07 0.143E-02 1.03 1.0 T 4 -102.5119717 -0.647099E-06 0.260E-03 1.03 4.2 T 5 -102.5119717 -0.555207E-07 0.848E-04 1.03 12.8 T 6 -102.5119717 -0.293306E-08 0.324E-04 1.03 33.5 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942445 Eh change -0.1255152E-04 Eh gradient norm : 0.0006755 Eh/α predicted -0.5536322E-05 ( -55.89%) displ. norm : 0.1341017 α lambda -0.9033954E-05 maximum displ.: 0.0905466 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -102.5119191 -0.102512E+03 0.139E-02 1.03 0.0 T 2 -102.5119190 0.183153E-06 0.109E-02 1.03 1.0 T 3 -102.5119187 0.226907E-06 0.114E-02 1.03 1.0 T 4 -102.5119193 -0.538598E-06 0.218E-03 1.03 5.0 T 5 -102.5119193 -0.417633E-07 0.562E-04 1.03 19.3 T 6 -102.5119193 -0.174626E-08 0.228E-04 1.03 47.5 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942551 Eh change -0.1058261E-04 Eh gradient norm : 0.0005209 Eh/α predicted -0.4557376E-05 ( -56.94%) displ. norm : 0.0966453 α lambda -0.6480159E-05 maximum displ.: 0.0684997 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -102.5120308 -0.102512E+03 0.101E-02 1.03 0.0 T 2 -102.5120307 0.961200E-07 0.956E-03 1.03 1.1 T 3 -102.5120308 -0.141631E-06 0.637E-03 1.03 1.7 T 4 -102.5120309 -0.416326E-07 0.212E-03 1.03 5.1 T 5 -102.5120309 -0.476423E-07 0.616E-04 1.03 17.6 T 6 -102.5120309 -0.351005E-08 0.171E-04 1.03 63.4 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942636 Eh change -0.8518799E-05 Eh gradient norm : 0.0004123 Eh/α predicted -0.3255728E-05 ( -61.78%) displ. norm : 0.0845319 α lambda -0.6716542E-05 maximum displ.: 0.0618340 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -102.5121514 -0.102512E+03 0.102E-02 1.03 0.0 T 2 -102.5121512 0.198555E-06 0.129E-02 1.03 1.0 T 3 -102.5121516 -0.379935E-06 0.481E-03 1.03 2.3 T 4 -102.5121515 0.564512E-07 0.310E-03 1.03 3.5 T 5 -102.5121516 -0.798986E-07 0.814E-04 1.03 13.3 T 6 -102.5121516 -0.635788E-08 0.178E-04 1.03 61.0 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942724 Eh change -0.8828680E-05 Eh gradient norm : 0.0003200 Eh/α predicted -0.3370589E-05 ( -61.82%) displ. norm : 0.0901024 α lambda -0.7081503E-05 maximum displ.: 0.0661715 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -102.5121565 -0.102512E+03 0.115E-02 1.03 0.0 T 2 -102.5121562 0.293723E-06 0.149E-02 1.03 1.0 T 3 -102.5121567 -0.501485E-06 0.541E-03 1.03 2.0 T 4 -102.5121566 0.685264E-07 0.379E-03 1.03 2.9 T 5 -102.5121567 -0.989893E-07 0.830E-04 1.03 13.1 T 6 -102.5121567 -0.583321E-08 0.219E-04 1.03 49.4 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942815 Eh change -0.9053621E-05 Eh gradient norm : 0.0003241 Eh/α predicted -0.3555014E-05 ( -60.73%) displ. norm : 0.0916897 α lambda -0.6231883E-05 maximum displ.: 0.0676662 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -102.5122555 -0.102512E+03 0.118E-02 1.03 0.0 T 2 -102.5122552 0.334393E-06 0.157E-02 1.03 1.0 T 3 -102.5122557 -0.512300E-06 0.547E-03 1.03 2.0 T 4 -102.5122557 0.641020E-07 0.417E-03 1.03 2.6 T 5 -102.5122557 -0.942825E-07 0.427E-04 1.03 25.4 T 6 -102.5122557 -0.274024E-08 0.177E-04 1.03 61.4 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0942895 Eh change -0.8039038E-05 Eh gradient norm : 0.0003276 Eh/α predicted -0.3130082E-05 ( -61.06%) displ. norm : 0.0837825 α lambda -0.5241602E-05 maximum displ.: 0.0613754 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -102.5122385 -0.102512E+03 0.968E-03 1.03 0.0 T 2 -102.5122383 0.152678E-06 0.108E-02 1.03 1.0 T 3 -102.5122385 -0.210046E-06 0.547E-03 1.03 2.0 T 4 -102.5122385 0.205986E-09 0.287E-03 1.03 3.8 T 5 -102.5122386 -0.428755E-07 0.280E-04 1.03 38.7 T 6 -102.5122386 -0.420528E-09 0.171E-04 1.03 63.6 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.028 sec * total energy : -101.0942966 Eh change -0.7121140E-05 Eh gradient norm : 0.0003353 Eh/α predicted -0.2632169E-05 ( -63.04%) displ. norm : 0.0939519 α lambda -0.6104600E-05 maximum displ.: 0.0669856 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -102.5122068 -0.102512E+03 0.103E-02 1.03 0.0 T 2 -102.5122066 0.186989E-06 0.103E-02 1.03 1.1 T 3 -102.5122068 -0.219212E-06 0.686E-03 1.03 1.6 T 4 -102.5122069 -0.117574E-07 0.286E-03 1.03 3.8 T 5 -102.5122069 -0.850047E-07 0.540E-04 1.03 20.1 T 6 -102.5122069 -0.214095E-08 0.244E-04 1.03 44.5 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0943051 Eh change -0.8522399E-05 Eh gradient norm : 0.0003333 Eh/α predicted -0.3067455E-05 ( -64.01%) displ. norm : 0.1388018 α lambda -0.9157800E-05 maximum displ.: 0.0964767 α in ANC's #1, #8, #3, ... * RMSD in coord.: 0.2584564 α energy gain -0.2661626E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9705516460957440E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010056 0.010157 0.010172 0.010241 0.010396 0.010685 0.010741 0.010957 0.011106 0.011250 0.011565 Highest eigenvalues 1.527270 1.530702 1.532235 1.919733 1.921961 1.923044 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -102.5121658 -0.102512E+03 0.147E-02 1.03 0.0 T 2 -102.5121654 0.405576E-06 0.132E-02 1.03 1.0 T 3 -102.5121657 -0.263589E-06 0.115E-02 1.03 1.0 T 4 -102.5121658 -0.123445E-06 0.355E-03 1.03 3.1 T 5 -102.5121661 -0.297611E-06 0.838E-04 1.03 12.9 T 6 -102.5121661 -0.721055E-08 0.332E-04 1.03 32.7 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0943178 Eh change -0.1262118E-04 Eh gradient norm : 0.0003523 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0203207 α lambda -0.2435778E-05 maximum displ.: 0.0109036 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -102.5122253 -0.102512E+03 0.254E-03 1.03 0.0 T 2 -102.5122253 0.317095E-07 0.280E-03 1.03 3.9 T 3 -102.5122253 -0.559769E-07 0.144E-03 1.03 7.6 T 4 -102.5122253 0.200338E-08 0.102E-03 1.03 10.6 T 5 -102.5122253 -0.689265E-08 0.368E-04 1.03 29.5 T 6 -102.5122253 -0.973500E-09 0.785E-05 1.03 138.1 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.027 sec * total energy : -101.0943211 Eh change -0.3290088E-05 Eh gradient norm : 0.0002700 Eh/α predicted -0.1221415E-05 ( -62.88%) displ. norm : 0.1023735 α lambda -0.1054482E-04 maximum displ.: 0.0502933 α in ANC's #2, #1, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0172983 Eh -10.8549 kcal/mol total RMSD : 0.6015306 a0 0.3183 Å total power (kW/mol): -1.0321986 (step) -13.0996 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 3.467 sec optimizer setup ... 0 min, 0.001 sec ( 0.025%) model hessian ... 0 min, 0.365 sec ( 10.532%) ANC generation ... 0 min, 0.014 sec ( 0.404%) coordinate transformation ... 0 min, 0.002 sec ( 0.048%) single point calculation ... 0 min, 3.012 sec ( 86.862%) optimization log ... 0 min, 0.056 sec ( 1.607%) hessian update ... 0 min, 0.001 sec ( 0.039%) rational function ... 0 min, 0.008 sec ( 0.234%) ================ final structure: ================ 85 xtb: 6.5.1 (b24c23e) N -3.97588315285843 -3.36674847816526 2.43816924293835 C -4.02648286281026 -4.11808598102457 1.20036245079482 C -3.22036645061731 -5.40506816654615 1.36046916830984 N -3.69900192735424 -6.07082694635375 2.56280987122653 C -4.87574661005518 -6.89213404522873 2.29534922614124 C -5.84840787334950 -6.70445630187588 3.46828666735871 N -6.00527265309134 -5.29375675977503 3.70817819515788 Mo -4.24230480314367 -4.34142406190485 4.17143432844568 N -2.38388653036554 -4.92181275740894 4.74299059138776 C -1.68855032308250 -5.90101409322473 3.92784935824962 C -2.66610428903177 -6.83868125679465 3.23108326159272 H -1.01447852931388 -6.53411586989121 4.52332704431165 H -1.05319757840608 -5.40229132858676 3.17211807016848 H -3.14583997494482 -7.46436215877148 3.99076572355266 H -2.12582602469636 -7.49679281370869 2.52672800386792 H -6.79452055470376 -7.20447427075038 3.23909284807893 H -5.43291190166645 -7.20110170413760 4.36202724662652 H -5.36298972896974 -6.53422735939885 1.38608412988534 H -4.60605201335327 -7.94868791570991 2.15017201844354 H -3.61730431153040 -3.56253429229617 0.34980494098650 H -5.06813298378270 -4.37498035493374 0.95031443722083 H -2.16889290193921 -5.13556292754490 1.48751906384961 H -3.30581611122092 -6.05147691937503 0.47213921959988 C -1.57148671076493 0.26431872290465 0.82035074507340 C -1.46695639222288 -0.53817734005581 1.87052871782590 C -0.65967877364075 -0.15042072464028 3.07458072935310 C -2.08563843689507 -1.90837088339010 1.89840133228937 C -3.60816539847006 -1.96860628657784 2.25775103742137 C -4.45965907507388 -1.27117051634854 1.17644095777963 C -3.83812695335366 -1.19529695906004 3.55768780475039 C -8.15268887792105 -7.41385296259116 5.85633233918415 C -8.01767520419889 -6.11630988550018 5.62010384259694 C -7.46901184508573 -5.18303595307410 6.64982504398382 C -8.45020644804561 -5.51135313219141 4.31426962538730 C -7.34084547062408 -4.78681672972514 3.46599925007524 C -7.76232024628046 -4.94548142178889 1.98157944504100 C -7.37410357946604 -3.28310012483846 3.75790319578192 C -2.82510157623595 -5.56316100797278 9.02903363896944 C -2.71491516686727 -5.92738275908809 7.75878024304510 C -3.82476532903085 -6.61805366791184 7.03236910751734 C -1.46112077015687 -5.68027629202887 6.97042871146354 C -1.57304961983631 -4.54014490430774 5.89987185239117 C -0.13483078867223 -4.16645217232470 5.46257023347937 C -2.13071353935633 -3.30602571413286 6.61084937222077 H -1.12280646040945 1.24410365691179 0.80768352621798 H -2.10775133380333 -0.01990133099711 -0.06894851517352 H -1.21125105149021 -0.33481856603011 3.99308779944003 H -0.37621172220576 0.89861598818507 3.03466131644072 H 0.25163848169469 -0.74946597207979 3.10984401121688 H -1.57635280629941 -2.52538036023022 2.64628480822730 H -1.94770264053671 -2.37497693574638 0.92012183876611 H -4.29367450335107 -0.19831657980960 1.21478532502308 H -5.51326971661365 -1.46573831537364 1.36796360835603 H -4.22431018174843 -1.61014924115274 0.17099436830275 H -4.89004844421840 -1.23588585288870 3.83377572415945 H -3.26402743679655 -1.64420482589874 4.36563871532522 H -3.54799551845651 -0.15555770486847 3.42735352763476 H -8.54805709921976 -8.09632036242107 5.12126484819424 H -7.87344947694752 -7.85246900825643 6.80029444016752 H -8.15869977313959 -4.35780073555113 6.82391113105914 H -6.52164695601019 -4.77179603468567 6.28530931198978 H -7.29443295724055 -5.69814174372745 7.59145801576197 H -8.90076737873077 -6.30064907629435 3.70839683078152 H -9.23306598431683 -4.77615234557101 4.51798757865674 H -7.71213496697441 -5.98203594144073 1.65622668356201 H -7.11459731330920 -4.34493773834365 1.34629202709047 H -8.78577526444460 -4.59958369553529 1.85012774572874 H -8.31561529073335 -2.85241265048917 3.42072498849725 H -7.25596966182788 -3.09176981765132 4.81883945038580 H -6.54538696958480 -2.80901397372743 3.23228829060850 H -3.72238830095673 -5.74613080573557 9.59649555732973 H -2.02745945290176 -5.06381251919817 9.55327758374360 H -4.17065183284457 -5.97506368903573 6.20039631093742 H -3.47540293277534 -7.56192349726880 6.61235733793009 H -4.66164880465017 -6.81862687160688 7.69614108414341 H -0.65822525190424 -5.40161600886454 7.65534704007757 H -1.16625527147237 -6.61168491260262 6.48043971510470 H 0.45498632373306 -5.03542516716849 5.18153883314450 H 0.37840649677787 -3.66381645994227 6.27863716854037 H -0.17927207268829 -3.48422610344519 4.61514200439355 H -3.16648050734231 -3.47017569061038 6.89240243855762 H -1.54890662591069 -3.10636416779277 7.50813065140800 H -2.07632114188223 -2.43703712204864 5.95799015979124 N -4.89600799463671 -3.44515273350218 5.53917996211233 H -5.27868091134110 -2.80251160945159 6.22478142253801 Bond Distances (Angstroems) --------------------------- N1-C2=1.4489 N1-Mo8=2.0063 N1-C28=1.4569 C2-N1=1.4489 C2-C3=1.5270 C2-H20=1.0952 C2-H21=1.1016 C3-C2=1.5270 C3-N4=1.4553 C3-H22=1.0929 C3-H23=1.1019 N4-C3=1.4553 N4-C5=1.4597 N4-Mo8=2.4236 N4-C11=1.4502 C5-N4=1.4597 C5-C6=1.5353 C5-H18=1.0919 C5-H19=1.1001 C6-C5=1.5353 C6-N7=1.4395 C6-H16=1.0944 C6-H17=1.1037 N7-C6=1.4395 N7-Mo8=2.0566 N7-C35=1.4489 Mo8-N1=2.0063 Mo8-N4=2.4236 Mo8-N7=2.0566 Mo8-N9=2.0291 Mo8-N84=1.7611 N9-Mo8=2.0291 N9-C10=1.4515 N9-C42=1.4634 C10-N9=1.4515 C10-C11=1.5233 C10-H12=1.0999 C10-H13=1.1061 C11-N4=1.4502 C11-C10=1.5233 C11-H14=1.0949 C11-H15=1.1050 H12-C10=1.0999 H13-C10=1.1061 H14-C11=1.0949 H15-C11=1.1050 H16-C6=1.0944 H17-C6=1.1037 H18-C5=1.0919 H19-C5=1.1001 H20-C2=1.0952 H21-C2=1.1016 H22-C3=1.0929 H23-C3=1.1019 C24-C25=1.3258 C24-H45=1.0777 C24-H46=1.0767 C25-C24=1.3258 C25-C26=1.5006 C25-C27=1.5037 C26-C25=1.5006 C26-H47=1.0871 C26-H48=1.0874 C26-H49=1.0911 C27-C25=1.5037 C27-C28=1.5655 C27-H50=1.0952 C27-H51=1.0926 C28-N1=1.4569 C28-C27=1.5655 C28-C29=1.5429 C28-C30=1.5299 C29-C28=1.5429 C29-H52=1.0863 C29-H53=1.0884 C29-H54=1.0868 C30-C28=1.5299 C30-H55=1.0883 C30-H56=1.0881 C30-H57=1.0873 C31-C32=1.3258 C31-H58=1.0781 C31-H59=1.0777 C32-C31=1.3258 C32-C33=1.4941 C32-C34=1.5028 C33-C32=1.4941 C33-H60=1.0895 C33-H61=1.0952 C33-H62=1.0874 C34-C32=1.5028 C34-C35=1.5733 C34-H63=1.0923 C34-H64=1.0931 C35-N7=1.4489 C35-C34=1.5733 C35-C36=1.5512 C35-C37=1.5321 C36-C35=1.5512 C36-H65=1.0876 C36-H66=1.0880 C36-H67=1.0883 C37-C35=1.5321 C37-H68=1.0889 C37-H69=1.0845 C37-H70=1.0899 C38-C39=1.3260 C38-H71=1.0773 C38-H72=1.0772 C39-C38=1.3260 C39-C40=1.4955 C39-C41=1.5015 C40-C39=1.4955 C40-H73=1.1069 C40-H74=1.0906 C40-H75=1.0868 C41-C39=1.5015 C41-C42=1.5680 C41-H76=1.0915 C41-H77=1.0930 C42-N9=1.4634 C42-C41=1.5680 C42-C43=1.5490 C42-C44=1.5296 C43-C42=1.5490 C43-H78=1.0872 C43-H79=1.0872 C43-H80=1.0888 C44-C42=1.5296 C44-H81=1.0858 C44-H82=1.0879 C44-H83=1.0883 H45-C24=1.0777 H46-C24=1.0767 H47-C26=1.0871 H48-C26=1.0874 H49-C26=1.0911 H50-C27=1.0952 H51-C27=1.0926 H52-C29=1.0863 H53-C29=1.0884 H54-C29=1.0868 H55-C30=1.0883 H56-C30=1.0881 H57-C30=1.0873 H58-C31=1.0781 H59-C31=1.0777 H60-C33=1.0895 H61-C33=1.0952 H62-C33=1.0874 H63-C34=1.0923 H64-C34=1.0931 H65-C36=1.0876 H66-C36=1.0880 H67-C36=1.0883 H68-C37=1.0889 H69-C37=1.0845 H70-C37=1.0899 H71-C38=1.0773 H72-C38=1.0772 H73-C40=1.1069 H74-C40=1.0906 H75-C40=1.0868 H76-C41=1.0915 H77-C41=1.0930 H78-C43=1.0872 H79-C43=1.0872 H80-C43=1.0888 H81-C44=1.0858 H82-C44=1.0879 H83-C44=1.0883 N84-Mo8=1.7611 N84-H85=1.0146 H85-N84=1.0146 C H Rav=1.0904 sigma=0.0073 Rmin=1.0767 Rmax=1.1069 51 C C Rav=1.5001 sigma=0.0748 Rmin=1.3258 Rmax=1.5733 21 N H Rav=1.0146 sigma=0.0000 Rmin=1.0146 Rmax=1.0146 1 N C Rav=1.4527 sigma=0.0067 Rmin=1.4395 Rmax=1.4634 9 Mo N Rav=2.0553 sigma=0.2123 Rmin=1.7611 Rmax=2.4236 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.78 C28-N1-C2=113.62 C28-N1-Mo8=127.35 C3-C2-N1=109.21 H20-C2-N1=112.79 H20-C2-C3=108.16 H21-C2-N1=110.36 H21-C2-C3=109.05 H21-C2-H20=107.17 N4-C3-C2=107.37 H22-C3-C2=108.20 H22-C3-N4=109.46 H23-C3-C2=111.65 H23-C3-N4=111.85 H23-C3-H22=108.24 C5-N4-C3=111.79 Mo8-N4-C3=107.20 Mo8-N4-C5=110.02 C11-N4-C3=112.87 C11-N4-C5=111.14 C11-N4-Mo8=103.39 C6-C5-N4=107.58 H18-C5-N4=109.14 H18-C5-C6=108.27 H19-C5-N4=111.53 H19-C5-C6=111.94 H19-C5-H18=108.32 N7-C6-C5=108.43 H16-C6-C5=109.38 H16-C6-N7=112.86 H17-C6-C5=108.98 H17-C6-N7=110.31 H17-C6-H16=106.83 Mo8-N7-C6=113.45 C35-N7-C6=114.55 C35-N7-Mo8=131.74 N4-Mo8-N1= 75.14 N7-Mo8-N1= 98.29 N7-Mo8-N4= 73.28 N9-Mo8-N1=105.11 N9-Mo8-N4= 77.15 N9-Mo8-N7=135.73 N84-Mo8-N1=118.23 N84-Mo8-N4=164.13 N84-Mo8-N7= 95.30 N84-Mo8-N9=105.47 C10-N9-Mo8=118.26 C42-N9-Mo8=130.96 C42-N9-C10=110.76 C11-C10-N9=111.39 H12-C10-N9=112.20 H12-C10-C11=106.66 H13-C10-N9=110.77 H13-C10-C11=109.49 H13-C10-H12=106.10 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=315.31 C3-C2-N1-C28=130.05 H20-C2-N1-Mo8=195.01 H20-C2-N1-C28= 9.75 H21-C2-N1-Mo8= 75.17 H21-C2-N1-C28=249.92 N4-C3-C2-N1= 51.96 N4-C3-C2-H20=175.06 N4-C3-C2-H21=291.29 H22-C3-C2-N1=293.91 H22-C3-C2-H20= 57.00 H22-C3-C2-H21=173.24 H23-C3-C2-N1=174.90 H23-C3-C2-H20=297.99 H23-C3-C2-H21= 54.23 C5-N4-C3-C2= 84.73 C5-N4-C3-H22=201.96 C5-N4-C3-H23=321.92 Mo8-N4-C3-C2=324.09 Mo8-N4-C3-H22= 81.32 Mo8-N4-C3-H23=201.27 C11-N4-C3-C2=210.90 C11-N4-C3-H22=328.13 C11-N4-C3-H23= 88.09 C6-C5-N4-C3=220.66 C6-C5-N4-Mo8=339.64 C6-C5-N4-C11= 93.55 H18-C5-N4-C3=337.91 H18-C5-N4-Mo8= 96.89 H18-C5-N4-C11=210.80 H19-C5-N4-C3= 97.55 H19-C5-N4-Mo8=216.53 H19-C5-N4-C11=330.44 N7-C6-C5-N4= 49.32 N7-C6-C5-H18=291.50 N7-C6-C5-H19=172.17 H16-C6-C5-N4=172.77 H16-C6-C5-H18= 54.95 H16-C6-C5-H19=295.63 H17-C6-C5-N4=289.23 H17-C6-C5-H18=171.40 H17-C6-C5-H19= 52.08 Mo8-N7-C6-C5=300.38 Mo8-N7-C6-H16=179.04 Mo8-N7-C6-H17= 59.64 C35-N7-C6-C5=115.22 C35-N7-C6-H16=353.88 C35-N7-C6-H17=234.48 N4-Mo8-N1-C2= 17.98 N4-Mo8-N1-C28=204.04 N7-Mo8-N1-C2=307.83 N7-Mo8-N1-C28=133.89 N9-Mo8-N1-C2= 89.92 N9-Mo8-N1-C28=275.98 N84-Mo8-N1-C2=207.21 N84-Mo8-N1-C28= 33.28 N1-Mo8-N4-C3= 11.80 N1-Mo8-N4-C5=250.04 N1-Mo8-N4-C11=131.27 N7-Mo8-N4-C3=115.42 N7-Mo8-N4-C5=353.67 N7-Mo8-N4-C11=234.89 N9-Mo8-N4-C3=262.09 N9-Mo8-N4-C5=140.34 N9-Mo8-N4-C11= 21.56 N84-Mo8-N4-C3=160.67 N84-Mo8-N4-C5= 38.92 N84-Mo8-N4-C11=280.14 N1-Mo8-N7-C6=106.66 N1-Mo8-N7-C35=292.96 N4-Mo8-N7-C6= 34.99 N4-Mo8-N7-C35=221.28 N9-Mo8-N7-C6=344.86 N9-Mo8-N7-C35=171.16 N84-Mo8-N7-C6=226.24 N84-Mo8-N7-C35= 52.53 C10-N9-Mo8-N1=293.90 C10-N9-Mo8-N4= 4.38 C10-N9-Mo8-N7= 53.31 C10-N9-Mo8-N84=168.23 C42-N9-Mo8-N1=115.32 C42-N9-Mo8-N4=185.80 C42-N9-Mo8-N7=234.73 C42-N9-Mo8-N84=349.65 C11-C10-N9-Mo8=330.43 C11-C10-N9-C42=149.28 H12-C10-N9-Mo8=210.93 H12-C10-N9-C42= 29.78 H13-C10-N9-Mo8= 92.55 H13-C10-N9-C42=271.41 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 190 : : # atomic orbitals 189 : : # shells 119 : : # electrons 191 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -102.5122253 -0.102512E+03 0.462E-05 1.03 0.0 T 2 -102.5122253 0.692353E-10 0.753E-05 1.03 144.0 T 3 -102.5122253 -0.116259E-09 0.179E-05 1.03 604.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6675229 -18.1642 ... ... ... ... 90 2.0000 -0.3726098 -10.1392 91 2.0000 -0.3474931 -9.4558 92 2.0000 -0.3385364 -9.2120 93 2.0000 -0.3336635 -9.0794 94 2.0000 -0.3217125 -8.7542 95 2.0000 -0.3112822 -8.4704 96 1.0000 -0.2435275 -6.6267 (HOMO) 97 -0.2055687 -5.5938 (LUMO) 98 -0.1929287 -5.2499 99 -0.1904989 -5.1837 100 -0.1880620 -5.1174 101 -0.1826850 -4.9711 ... ... ... 189 1.8776008 51.0921 ------------------------------------------------------------- HL-Gap 0.0379588 Eh 1.0329 eV Fermi-level -0.2509765 Eh -6.8294 eV SCC (total) 0 d, 0 h, 0 min, 0.050 sec SCC setup ... 0 min, 0.001 sec ( 2.801%) Dispersion ... 0 min, 0.001 sec ( 1.185%) classical contributions ... 0 min, 0.000 sec ( 0.237%) integral evaluation ... 0 min, 0.006 sec ( 10.945%) iterations ... 0 min, 0.014 sec ( 28.531%) molecular gradient ... 0 min, 0.028 sec ( 54.903%) printout ... 0 min, 0.001 sec ( 1.361%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -101.094321061349 Eh :: :: total w/o Gsasa/hb -101.066794957036 Eh :: :: gradient norm 0.000270748014 Eh/a0 :: :: HOMO-LUMO gap 1.032912751282 eV :: ::.................................................:: :: SCC energy -102.512225326991 Eh :: :: -> isotropic ES 0.098319801550 Eh :: :: -> anisotropic ES 0.031145026352 Eh :: :: -> anisotropic XC 0.066643927204 Eh :: :: -> dispersion -0.114618660792 Eh :: :: -> Gsolv -0.031871803303 Eh :: :: -> Gelec -0.004345698990 Eh :: :: -> Gsasa -0.032049984184 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.411625825603 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00027 estimated CPU time 14.53 min estimated wall time 1.82 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 13.78 19.72 32.24 39.81 40.94 50.97 eigval : 57.84 69.77 81.31 86.25 98.21 102.10 eigval : 110.20 117.33 127.33 134.12 140.79 147.37 eigval : 153.81 165.16 178.02 186.18 191.27 196.80 eigval : 201.84 211.58 219.76 228.80 234.67 235.48 eigval : 246.19 250.49 257.56 264.66 269.93 283.09 eigval : 284.24 289.51 296.62 303.78 310.74 314.81 eigval : 327.54 331.99 334.39 352.48 368.95 372.67 eigval : 381.69 393.59 400.69 403.71 414.23 418.88 eigval : 424.52 433.93 444.79 450.80 453.07 464.53 eigval : 470.78 472.57 506.26 516.04 517.44 529.36 eigval : 547.47 557.97 563.59 578.00 587.78 594.34 eigval : 678.74 693.35 694.94 699.23 774.37 789.40 eigval : 797.58 814.73 851.49 857.89 868.07 873.46 eigval : 879.68 880.61 881.82 885.78 891.01 904.78 eigval : 906.67 912.14 913.43 927.77 941.72 944.36 eigval : 945.14 946.42 956.71 965.37 970.34 976.34 eigval : 977.49 980.90 986.69 987.92 992.86 1003.68 eigval : 1006.73 1012.28 1026.19 1032.16 1034.06 1042.31 eigval : 1044.25 1044.49 1048.24 1051.46 1061.84 1072.23 eigval : 1096.25 1099.99 1116.24 1129.03 1137.22 1140.17 eigval : 1144.96 1150.96 1157.46 1164.66 1171.04 1177.38 eigval : 1178.57 1197.36 1213.00 1223.79 1231.12 1241.88 eigval : 1245.45 1252.27 1257.24 1259.53 1269.92 1286.48 eigval : 1286.86 1294.32 1302.92 1304.77 1309.47 1317.82 eigval : 1318.92 1332.60 1342.51 1346.14 1356.73 1378.70 eigval : 1380.85 1382.38 1388.48 1389.91 1395.05 1396.45 eigval : 1404.49 1406.36 1418.25 1419.76 1426.68 1449.40 eigval : 1456.21 1458.08 1461.49 1463.01 1464.36 1466.63 eigval : 1468.09 1470.40 1472.12 1472.65 1475.52 1477.12 eigval : 1479.45 1480.56 1483.17 1484.36 1486.57 1489.97 eigval : 1492.93 1496.80 1501.34 1504.02 1507.31 1508.68 eigval : 1513.81 1521.69 1714.63 1715.96 1717.47 2746.35 eigval : 2765.21 2798.67 2811.99 2830.83 2843.12 2862.09 eigval : 2868.60 2921.22 2926.07 2933.34 2934.49 2942.58 eigval : 2948.41 2950.73 2959.70 2964.15 2968.83 2974.89 eigval : 2979.39 2986.38 2987.15 3000.44 3004.18 3004.62 eigval : 3008.68 3013.24 3014.40 3015.66 3017.49 3020.17 eigval : 3021.10 3024.60 3025.59 3025.98 3028.27 3031.20 eigval : 3033.37 3036.38 3037.45 3039.11 3041.66 3044.29 eigval : 3047.06 3065.72 3086.78 3095.46 3095.64 3104.69 eigval : 3114.82 3119.04 3357.81 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6675229 -18.1642 ... ... ... ... 84 2.0000 -0.3976533 -10.8207 85 2.0000 -0.3891636 -10.5897 86 2.0000 -0.3837045 -10.4411 87 2.0000 -0.3816897 -10.3863 88 2.0000 -0.3804522 -10.3526 89 2.0000 -0.3772940 -10.2667 90 2.0000 -0.3726098 -10.1392 91 2.0000 -0.3474931 -9.4558 92 2.0000 -0.3385363 -9.2120 93 2.0000 -0.3336634 -9.0794 94 2.0000 -0.3217125 -8.7542 95 2.0000 -0.3112822 -8.4704 96 1.0000 -0.2435275 -6.6267 (HOMO) 97 -0.2055686 -5.5938 (LUMO) 98 -0.1929286 -5.2499 99 -0.1904988 -5.1837 100 -0.1880620 -5.1174 101 -0.1826850 -4.9711 102 -0.1332277 -3.6253 103 -0.0584981 -1.5918 104 -0.0078013 -0.2123 105 0.0306189 0.8332 106 0.0408879 1.1126 107 0.0461887 1.2569 ... ... ... 189 1.8776010 51.0921 ------------------------------------------------------------- HL-Gap 0.0379589 Eh 1.0329 eV Fermi-level -0.2509764 Eh -6.8294 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.298 27.663 7.811 2 6 C 3.830 0.029 20.060 6.373 3 6 C 3.777 0.007 20.483 6.448 4 7 N 3.390 -0.115 23.492 7.199 5 6 C 3.774 -0.002 20.640 6.473 6 6 C 3.859 0.025 20.108 6.377 7 7 N 2.672 -0.300 27.723 7.820 8 42 Mo 4.468 0.517 362.983 39.185 9 7 N 2.669 -0.307 27.890 7.843 10 6 C 3.824 0.037 19.937 6.354 11 6 C 3.795 0.008 20.444 6.438 12 1 H 0.923 0.022 2.708 2.574 13 1 H 0.922 0.016 2.798 2.616 14 1 H 0.924 0.054 2.275 2.359 15 1 H 0.922 0.022 2.703 2.571 16 1 H 0.924 0.033 2.546 2.495 17 1 H 0.923 0.027 2.631 2.536 18 1 H 0.924 0.053 2.288 2.366 19 1 H 0.923 0.025 2.660 2.550 20 1 H 0.924 0.024 2.667 2.554 21 1 H 0.923 0.031 2.576 2.510 22 1 H 0.924 0.049 2.329 2.386 23 1 H 0.923 0.022 2.707 2.573 24 6 C 2.844 -0.112 30.839 9.101 25 6 C 2.935 0.016 27.644 8.623 26 6 C 3.759 -0.111 22.667 6.787 27 6 C 3.810 -0.068 21.794 6.645 28 6 C 3.867 0.095 18.975 6.194 29 6 C 3.758 -0.110 22.649 6.785 30 6 C 3.772 -0.119 22.815 6.806 31 6 C 2.846 -0.116 30.929 9.114 32 6 C 2.935 0.026 27.434 8.590 33 6 C 3.759 -0.119 22.820 6.810 34 6 C 3.810 -0.078 21.990 6.675 35 6 C 3.847 0.097 18.954 6.193 36 6 C 3.759 -0.109 22.638 6.783 37 6 C 3.765 -0.118 22.807 6.807 38 6 C 2.845 -0.115 30.896 9.110 39 6 C 2.936 0.020 27.559 8.610 40 6 C 3.757 -0.111 22.682 6.790 41 6 C 3.812 -0.075 21.919 6.664 42 6 C 3.857 0.097 18.954 6.192 43 6 C 3.759 -0.108 22.615 6.780 44 6 C 3.764 -0.117 22.783 6.803 45 1 H 0.926 0.025 2.655 2.548 46 1 H 0.926 0.027 2.628 2.535 47 1 H 0.925 0.051 2.310 2.377 48 1 H 0.925 0.040 2.443 2.444 49 1 H 0.924 0.043 2.411 2.428 50 1 H 0.924 0.041 2.439 2.442 51 1 H 0.924 0.031 2.571 2.508 52 1 H 0.925 0.043 2.405 2.425 53 1 H 0.925 0.039 2.459 2.452 54 1 H 0.925 0.030 2.583 2.513 55 1 H 0.925 0.060 2.201 2.320 56 1 H 0.925 0.067 2.120 2.277 57 1 H 0.925 0.051 2.305 2.374 58 1 H 0.926 0.018 2.759 2.598 59 1 H 0.926 0.022 2.703 2.571 60 1 H 0.925 0.042 2.428 2.437 61 1 H 0.924 0.086 1.915 2.164 62 1 H 0.925 0.035 2.520 2.482 63 1 H 0.924 0.032 2.552 2.498 64 1 H 0.924 0.043 2.412 2.429 65 1 H 0.925 0.028 2.617 2.530 66 1 H 0.925 0.035 2.515 2.480 67 1 H 0.925 0.034 2.528 2.486 68 1 H 0.925 0.040 2.448 2.447 69 1 H 0.925 0.061 2.182 2.310 70 1 H 0.925 0.066 2.125 2.279 71 1 H 0.926 0.026 2.644 2.543 72 1 H 0.926 0.026 2.643 2.542 73 1 H 0.926 0.088 1.900 2.155 74 1 H 0.924 0.039 2.461 2.453 75 1 H 0.925 0.044 2.397 2.421 76 1 H 0.924 0.039 2.462 2.454 77 1 H 0.924 0.033 2.550 2.497 78 1 H 0.925 0.030 2.587 2.515 79 1 H 0.925 0.039 2.466 2.456 80 1 H 0.925 0.037 2.492 2.469 81 1 H 0.925 0.073 2.053 2.240 82 1 H 0.925 0.043 2.411 2.428 83 1 H 0.925 0.045 2.384 2.415 84 7 N 1.717 -0.536 35.407 8.801 85 1 H 0.860 0.138 1.483 1.907 Mol. C6AA /au·bohr⁶ : 65276.401449 Mol. C8AA /au·bohr⁸ : 1695147.349653 Mol. α(0) /au : 396.929982 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.240 -- 2 C 1.009 28 C 0.995 8 Mo 0.992 2 6 C 3.986 -- 1 N 1.009 3 C 0.984 20 H 0.956 21 H 0.936 3 6 C 3.980 -- 4 N 0.984 2 C 0.984 23 H 0.966 22 H 0.955 4 7 N 3.373 -- 11 C 0.989 3 C 0.984 5 C 0.983 8 Mo 0.267 5 6 C 3.974 -- 4 N 0.983 6 C 0.973 19 H 0.967 18 H 0.962 6 6 C 3.993 -- 7 N 1.022 5 C 0.973 16 H 0.959 17 H 0.935 7 7 N 3.168 -- 6 C 1.022 35 C 1.005 8 Mo 0.903 8 42 Mo 6.244 -- 84 N 1.981 1 N 0.992 9 N 0.965 7 N 0.903 4 N 0.267 9 7 N 3.227 -- 10 C 1.013 42 C 0.995 8 Mo 0.965 10 6 C 3.993 -- 9 N 1.013 11 C 0.986 12 H 0.951 13 H 0.943 11 6 C 3.981 -- 4 N 0.989 10 C 0.986 15 H 0.964 14 H 0.954 12 1 H 0.998 -- 10 C 0.951 13 1 H 0.998 -- 10 C 0.943 14 1 H 0.997 -- 11 C 0.954 15 1 H 0.998 -- 11 C 0.964 16 1 H 0.997 -- 6 C 0.959 17 1 H 0.996 -- 6 C 0.935 18 1 H 0.997 -- 5 C 0.962 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.997 -- 2 C 0.956 21 1 H 0.998 -- 2 C 0.936 22 1 H 0.997 -- 3 C 0.955 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.982 -- 25 C 1.917 45 H 0.976 46 H 0.976 25 6 C 3.986 -- 24 C 1.917 26 C 1.025 27 C 1.014 26 6 C 3.996 -- 25 C 1.025 48 H 0.985 47 H 0.971 49 H 0.968 27 6 C 3.992 -- 25 C 1.014 51 H 0.965 50 H 0.958 28 C 0.934 28 6 C 3.981 -- 1 N 0.995 30 C 0.988 29 C 0.982 27 C 0.934 29 6 C 3.994 -- 52 H 0.983 28 C 0.982 53 H 0.981 54 H 0.981 30 6 C 3.991 -- 28 C 0.988 57 H 0.980 55 H 0.961 56 H 0.938 31 6 C 3.983 -- 32 C 1.914 59 H 0.976 58 H 0.976 32 6 C 3.987 -- 31 C 1.914 33 C 1.029 34 C 1.015 33 6 C 3.990 -- 32 C 1.029 62 H 0.984 60 H 0.972 61 H 0.918 34 6 C 3.992 -- 32 C 1.015 63 H 0.974 64 H 0.962 35 C 0.937 35 6 C 3.980 -- 7 N 1.005 37 C 0.990 36 C 0.970 34 C 0.937 36 6 C 3.990 -- 67 H 0.985 65 H 0.981 66 H 0.973 35 C 0.970 37 6 C 3.992 -- 35 C 0.990 68 H 0.983 69 H 0.963 70 H 0.943 38 6 C 3.982 -- 39 C 1.908 72 H 0.976 71 H 0.976 39 6 C 3.986 -- 38 C 1.908 40 C 1.029 41 C 1.016 40 6 C 3.980 -- 39 C 1.029 75 H 0.983 74 H 0.970 73 H 0.882 41 6 C 3.991 -- 39 C 1.016 76 H 0.973 77 H 0.956 42 C 0.936 42 6 C 3.982 -- 9 N 0.995 44 C 0.990 43 C 0.977 41 C 0.936 43 6 C 3.995 -- 79 H 0.985 78 H 0.984 80 H 0.980 42 C 0.977 44 6 C 3.991 -- 42 C 0.990 82 H 0.982 83 H 0.964 81 H 0.943 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.976 47 1 H 0.997 -- 26 C 0.971 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.998 -- 27 C 0.958 51 1 H 0.999 -- 27 C 0.965 52 1 H 0.998 -- 29 C 0.983 53 1 H 0.998 -- 29 C 0.981 54 1 H 0.999 -- 29 C 0.981 55 1 H 0.996 -- 30 C 0.961 56 1 H 0.996 -- 30 C 0.938 57 1 H 0.996 -- 30 C 0.980 58 1 H 1.000 -- 31 C 0.976 59 1 H 0.999 -- 31 C 0.976 60 1 H 0.998 -- 33 C 0.972 61 1 H 0.992 -- 33 C 0.918 62 1 H 0.999 -- 33 C 0.984 63 1 H 0.999 -- 34 C 0.974 64 1 H 0.998 -- 34 C 0.962 65 1 H 0.999 -- 36 C 0.981 66 1 H 0.998 -- 36 C 0.973 67 1 H 0.998 -- 36 C 0.985 68 1 H 0.998 -- 37 C 0.983 69 1 H 0.996 -- 37 C 0.963 70 1 H 0.994 -- 37 C 0.943 71 1 H 0.999 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.976 73 1 H 0.991 -- 40 C 0.882 74 1 H 0.998 -- 40 C 0.970 75 1 H 0.998 -- 40 C 0.983 76 1 H 0.998 -- 41 C 0.973 77 1 H 0.999 -- 41 C 0.956 78 1 H 0.999 -- 43 C 0.984 79 1 H 0.998 -- 43 C 0.985 80 1 H 0.998 -- 43 C 0.980 81 1 H 0.994 -- 44 C 0.943 82 1 H 0.997 -- 44 C 0.982 83 1 H 0.997 -- 44 C 0.964 84 7 N 3.166 -- 8 Mo 1.981 85 H 0.923 85 1 H 0.978 -- 84 N 0.923 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.528 -0.296 -0.935 full: 0.971 -0.956 -1.639 5.417 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -2.795 -8.248 19.769 21.152 16.336 -16.974 q+dip: -11.027 -6.361 38.941 34.152 19.514 -27.914 full: -9.947 -7.119 38.902 33.974 20.269 -28.955 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 542.6960929 center of mass at/Å : -4.1009397 -4.3282165 4.0663992 moments of inertia/u·Å² : 0.3274937E+04 0.4378747E+04 0.5779894E+04 rotational constants/cm⁻¹ : 0.5147467E-02 0.3849876E-02 0.2916599E-02 * 72 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4488735 2 6 C 3 6 C 1.5270172 3 6 C 4 7 N 1.4553179 4 7 N 5 6 C 1.4597291 5 6 C 6 6 C 1.5352770 6 6 C 7 7 N 1.4395236 1 7 N 8 42 Mo 2.0062855 8 42 Mo 9 7 N 2.0291000 (max) 9 7 N 10 6 C 1.4514763 4 7 N 11 6 C 1.4501957 10 6 C 11 6 C 1.5232580 10 6 C 12 1 H 1.0999021 10 6 C 13 1 H 1.1061318 11 6 C 14 1 H 1.0948701 11 6 C 15 1 H 1.1050466 6 6 C 16 1 H 1.0943844 6 6 C 17 1 H 1.1036603 5 6 C 18 1 H 1.0919095 5 6 C 19 1 H 1.1000536 2 6 C 20 1 H 1.0952228 2 6 C 21 1 H 1.1016142 3 6 C 22 1 H 1.0928731 3 6 C 23 1 H 1.1019420 24 6 C 25 6 C 1.3258207 1 7 N 28 6 C 1.4569039 28 6 C 30 6 C 1.5299430 31 6 C 32 6 C 1.3257643 7 7 N 35 6 C 1.4489286 35 6 C 37 6 C 1.5321482 38 6 C 39 6 C 1.3260251 9 7 N 42 6 C 1.4633870 42 6 C 44 6 C 1.5295518 24 6 C 45 1 H 1.0777074 24 6 C 46 1 H 1.0766681 (min) 26 6 C 47 1 H 1.0871476 26 6 C 48 1 H 1.0873938 26 6 C 49 1 H 1.0911453 27 6 C 50 1 H 1.0951723 27 6 C 51 1 H 1.0926017 29 6 C 52 1 H 1.0862951 29 6 C 53 1 H 1.0884085 29 6 C 54 1 H 1.0868389 30 6 C 55 1 H 1.0883065 30 6 C 56 1 H 1.0880687 30 6 C 57 1 H 1.0873000 31 6 C 58 1 H 1.0781476 31 6 C 59 1 H 1.0776935 33 6 C 60 1 H 1.0894902 33 6 C 61 1 H 1.0952125 33 6 C 62 1 H 1.0874211 34 6 C 63 1 H 1.0922799 34 6 C 64 1 H 1.0931105 36 6 C 65 1 H 1.0875746 36 6 C 66 1 H 1.0880202 36 6 C 67 1 H 1.0882946 37 6 C 68 1 H 1.0888643 37 6 C 69 1 H 1.0845040 37 6 C 70 1 H 1.0898624 38 6 C 71 1 H 1.0773183 38 6 C 72 1 H 1.0772250 40 6 C 73 1 H 1.1069113 40 6 C 74 1 H 1.0905753 40 6 C 75 1 H 1.0868289 41 6 C 76 1 H 1.0915155 41 6 C 77 1 H 1.0929580 43 6 C 78 1 H 1.0871877 43 6 C 79 1 H 1.0872077 43 6 C 80 1 H 1.0888261 44 6 C 81 1 H 1.0858318 44 6 C 82 1 H 1.0878777 44 6 C 83 1 H 1.0882670 8 42 Mo 84 7 N 1.7610675 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0903857 1.1069113 1.0766681 6 C 6 C 9 1.4616450 1.5352770 1.3257643 6 C 7 N 9 1.4527039 1.4633870 1.4395236 7 N 42 Mo 3 1.9321510 2.0291000 1.7610675 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 13.78 19.72 32.24 39.81 40.94 50.97 eigval : 57.84 69.77 81.31 86.25 98.21 102.10 eigval : 110.20 117.33 127.33 134.12 140.79 147.37 eigval : 153.81 165.16 178.02 186.18 191.27 196.80 eigval : 201.84 211.58 219.76 228.80 234.67 235.48 eigval : 246.19 250.49 257.56 264.66 269.93 283.09 eigval : 284.24 289.51 296.62 303.78 310.74 314.81 eigval : 327.54 331.99 334.39 352.48 368.95 372.67 eigval : 381.69 393.59 400.69 403.71 414.23 418.88 eigval : 424.52 433.93 444.79 450.80 453.07 464.53 eigval : 470.78 472.57 506.26 516.04 517.44 529.36 eigval : 547.47 557.97 563.59 578.00 587.78 594.34 eigval : 678.74 693.35 694.94 699.23 774.37 789.40 eigval : 797.58 814.73 851.49 857.89 868.07 873.46 eigval : 879.68 880.61 881.82 885.78 891.01 904.78 eigval : 906.67 912.14 913.43 927.77 941.72 944.36 eigval : 945.14 946.42 956.71 965.37 970.34 976.34 eigval : 977.49 980.90 986.69 987.92 992.86 1003.68 eigval : 1006.73 1012.28 1026.19 1032.16 1034.06 1042.31 eigval : 1044.25 1044.49 1048.24 1051.46 1061.84 1072.23 eigval : 1096.25 1099.99 1116.24 1129.03 1137.22 1140.17 eigval : 1144.96 1150.96 1157.46 1164.66 1171.04 1177.38 eigval : 1178.57 1197.36 1213.00 1223.79 1231.12 1241.88 eigval : 1245.45 1252.27 1257.24 1259.53 1269.92 1286.48 eigval : 1286.86 1294.32 1302.92 1304.77 1309.47 1317.82 eigval : 1318.92 1332.60 1342.51 1346.14 1356.73 1378.70 eigval : 1380.85 1382.38 1388.48 1389.91 1395.05 1396.45 eigval : 1404.49 1406.36 1418.25 1419.76 1426.68 1449.40 eigval : 1456.21 1458.08 1461.49 1463.01 1464.36 1466.63 eigval : 1468.09 1470.40 1472.12 1472.65 1475.52 1477.12 eigval : 1479.45 1480.56 1483.17 1484.36 1486.57 1489.97 eigval : 1492.93 1496.80 1501.34 1504.02 1507.31 1508.68 eigval : 1513.81 1521.69 1714.63 1715.96 1717.47 2746.35 eigval : 2765.21 2798.67 2811.99 2830.83 2843.12 2862.09 eigval : 2868.60 2921.22 2926.07 2933.34 2934.49 2942.58 eigval : 2948.41 2950.73 2959.70 2964.15 2968.83 2974.89 eigval : 2979.39 2986.38 2987.15 3000.44 3004.18 3004.62 eigval : 3008.68 3013.24 3014.40 3015.66 3017.49 3020.17 eigval : 3021.10 3024.60 3025.59 3025.98 3028.27 3031.20 eigval : 3033.37 3036.38 3037.45 3039.11 3041.66 3044.29 eigval : 3047.06 3065.72 3086.78 3095.46 3095.64 3104.69 eigval : 3114.82 3119.04 3357.81 reduced masses (amu) 1: 23.52 2: 12.70 3: 20.27 4: 13.37 5: 18.80 6: 20.69 7: 13.56 8: 11.26 9: 10.44 10: 11.68 11: 8.93 12: 11.01 13: 14.31 14: 14.16 15: 11.64 16: 9.29 17: 11.16 18: 17.61 19: 13.96 20: 7.56 21: 9.98 22: 3.36 23: 16.06 24: 17.86 25: 20.50 26: 13.21 27: 27.29 28: 16.62 29: 13.04 30: 12.70 31: 15.97 32: 22.73 33: 20.61 34: 9.29 35: 12.81 36: 8.44 37: 9.09 38: 10.43 39: 9.21 40: 14.27 41: 7.64 42: 6.12 43: 11.28 44: 7.53 45: 5.87 46: 5.05 47: 10.38 48: 13.03 49: 9.74 50: 12.13 51: 12.39 52: 9.97 53: 9.76 54: 8.98 55: 8.70 56: 8.79 57: 8.25 58: 7.48 59: 7.80 60: 8.32 61: 7.43 62: 8.78 63: 9.02 64: 8.95 65: 8.94 66: 8.39 67: 8.02 68: 9.49 69: 7.63 70: 8.83 71: 6.18 72: 8.96 73: 10.07 74: 9.37 75: 9.40 76: 9.29 77: 8.76 78: 8.95 79: 3.26 80: 2.57 81: 2.90 82: 3.12 83: 7.19 84: 8.63 85: 8.52 86: 8.69 87: 7.29 88: 7.19 89: 9.40 90: 20.85 91: 4.65 92: 4.36 93: 7.44 94: 8.13 95: 4.14 96: 5.68 97: 8.02 98: 6.82 99: 7.38 100: 6.52 101: 5.37 102: 6.39 103: 7.16 104: 5.55 105: 6.87 106: 7.89 107: 6.80 108: 5.87 109: 5.05 110: 7.13 111: 5.84 112: 5.10 113: 6.70 114: 4.51 115: 5.24 116: 4.72 117: 5.53 118: 4.94 119: 4.64 120: 6.68 121: 4.47 122: 4.40 123: 4.42 124: 7.68 125: 7.59 126: 9.55 127: 9.39 128: 9.51 129: 9.20 130: 5.48 131: 6.26 132: 5.24 133: 6.67 134: 6.66 135: 8.10 136: 6.88 137: 7.94 138: 7.49 139: 7.51 140: 7.02 141: 5.60 142: 4.88 143: 4.53 144: 5.41 145: 8.01 146: 7.49 147: 6.23 148: 5.86 149: 6.31 150: 6.84 151: 8.10 152: 8.94 153: 5.19 154: 4.71 155: 3.77 156: 3.66 157: 3.62 158: 4.07 159: 4.30 160: 3.55 161: 4.29 162: 3.23 163: 3.29 164: 3.31 165: 3.26 166: 3.20 167: 3.00 168: 2.99 169: 2.94 170: 2.96 171: 2.35 172: 2.57 173: 2.39 174: 1.61 175: 1.82 176: 1.73 177: 1.87 178: 1.82 179: 1.74 180: 1.83 181: 1.78 182: 1.68 183: 1.91 184: 1.74 185: 1.72 186: 1.73 187: 1.73 188: 1.81 189: 1.64 190: 1.76 191: 1.64 192: 1.66 193: 1.71 194: 1.65 195: 1.67 196: 1.66 197: 1.62 198: 1.64 199: 1.58 200: 1.71 201: 11.26 202: 11.24 203: 11.24 204: 1.72 205: 1.79 206: 1.73 207: 1.71 208: 1.76 209: 1.72 210: 1.72 211: 1.58 212: 1.63 213: 1.72 214: 1.81 215: 1.67 216: 1.71 217: 1.91 218: 1.84 219: 1.65 220: 1.70 221: 1.55 222: 1.72 223: 1.61 224: 1.79 225: 1.71 226: 1.57 227: 1.89 228: 1.72 229: 1.82 230: 1.82 231: 1.93 232: 1.88 233: 1.70 234: 1.81 235: 1.66 236: 1.72 237: 1.71 238: 1.86 239: 1.37 240: 1.78 241: 1.69 242: 1.40 243: 1.76 244: 1.57 245: 1.70 246: 1.70 247: 1.50 248: 1.69 249: 1.53 250: 1.51 251: 1.58 252: 2.06 253: 2.09 254: 2.03 255: 1.95 IR intensities (km·mol⁻¹) 1: 0.05 2: 0.10 3: 0.11 4: 0.23 5: 0.14 6: 0.11 7: 0.16 8: 0.14 9: 0.03 10: 0.26 11: 0.10 12: 0.10 13: 0.99 14: 0.28 15: 0.60 16: 0.92 17: 0.03 18: 0.47 19: 1.13 20: 0.34 21: 0.57 22: 0.36 23: 7.73 24: 8.94 25: 1.13 26: 1.02 27: 7.91 28: 0.75 29: 0.78 30: 2.30 31: 9.68 32: 25.01 33: 11.02 34: 0.20 35: 11.69 36: 1.75 37: 14.03 38: 10.12 39: 5.94 40: 8.66 41: 9.74 42: 1.36 43: 21.93 44: 4.21 45: 5.83 46: 9.78 47: 1.52 48: 26.52 49: 6.89 50: 15.19 51: 5.45 52: 36.30 53: 23.09 54: 1.27 55: 4.74 56: 7.98 57: 1.31 58: 0.22 59: 2.93 60: 6.19 61: 0.42 62: 0.52 63: 2.31 64: 9.41 65: 2.45 66: 8.11 67: 1.35 68: 13.68 69: 64.10 70: 15.89 71: 41.75 72: 6.82 73: 13.53 74: 7.97 75: 3.10 76: 25.60 77: 15.55 78: 0.02 79: 80.47 80: 6.52 81: 0.31 82: 0.93 83: 13.92 84: 16.15 85: 45.53 86: 12.36 87: 21.11 88: 40.72 89: 34.67 90: 94.05 91: 35.36 92: 52.30 93: 7.19 94: 10.04 95: 25.55 96: 3.39 97: 5.59 98: 13.43 99: 3.84 100: 3.87 101: 1.29 102: 22.78 103: 37.28 104: 13.15 105: 13.80 106: 22.42 107: 2.98 108: 11.70 109: 1.76 110: 14.47 111: 7.80 112: 9.15 113: 10.12 114: 8.09 115: 9.09 116: 16.61 117: 0.37 118: 10.80 119: 4.72 120: 2.68 121: 3.96 122: 5.70 123: 0.73 124: 7.79 125: 9.97 126: 30.21 127: 13.02 128: 18.03 129: 38.26 130: 40.24 131: 19.63 132: 97.72 133: 35.65 134: 68.27 135: 31.33 136: 40.81 137:113.81 138:126.14 139:140.54 140: 15.46 141: 38.57 142: 14.47 143: 2.67 144: 61.26 145: 45.16 146: 30.66 147: 20.40 148: 28.01 149: 40.81 150: 7.03 151: 13.32 152: 38.97 153: 46.85 154: 39.02 155: 21.43 156: 20.25 157: 4.15 158: 1.13 159: 17.15 160: 21.11 161: 14.44 162: 4.11 163: 1.12 164: 3.14 165: 2.58 166: 0.65 167: 7.56 168: 4.16 169: 4.84 170: 6.68 171: 23.60 172: 12.09 173: 16.97 174: 4.87 175: 2.52 176: 2.84 177: 2.14 178: 0.81 179: 3.28 180: 0.26 181: 9.17 182: 1.27 183: 0.86 184: 0.61 185: 1.42 186: 4.42 187: 5.87 188: 2.38 189: 4.35 190: 4.16 191: 4.03 192: 5.16 193: 0.81 194: 1.38 195: 3.32 196: 2.63 197: 0.42 198: 0.32 199: 1.34 200: 8.16 201: 59.93 202: 68.66 203: 45.17 204: 14.48 205:104.37 206: 77.17 207:139.21 208: 48.35 209:153.40 210:161.58 211:171.23 212:102.01 213: 27.05 214: 69.18 215: 87.63 216: 39.56 217: 53.29 218: 58.70 219: 58.63 220: 44.84 221: 78.96 222: 49.43 223: 66.30 224: 49.01 225: 58.28 226: 20.05 227: 59.38 228: 65.24 229: 35.84 230: 52.43 231:130.39 232: 65.07 233: 32.33 234: 63.83 235: 40.62 236: 41.20 237: 58.75 238: 46.13 239: 78.76 240: 73.57 241: 48.99 242: 79.68 243: 50.13 244: 22.69 245: 54.55 246: 4.28 247: 55.51 248: 16.00 249: 59.06 250: 43.09 251: 62.01 252: 92.73 253: 82.63 254: 73.92 255: 29.67 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 249 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 13.78 -2.19849 ( 0.57%) -1.43823 ( 99.43%) -1.44259 2 19.72 -1.98635 ( 2.36%) -1.33212 ( 97.64%) -1.34758 3 32.24 -1.69541 ( 14.74%) -1.18649 ( 85.26%) -1.26152 4 39.81 -1.57080 ( 28.67%) -1.12403 ( 71.33%) -1.25211 5 40.94 -1.55435 ( 31.00%) -1.11578 ( 69.00%) -1.25174 6 50.97 -1.42496 ( 51.92%) -1.05083 ( 48.08%) -1.24509 7 57.84 -1.35053 ( 64.16%) -1.01340 ( 35.84%) -1.22970 8 69.77 -1.24026 ( 79.13%) -0.95784 ( 20.87%) -1.18131 9 81.31 -1.15053 ( 87.49%) -0.91248 ( 12.51%) -1.12075 10 86.25 -1.11609 ( 89.85%) -0.89502 ( 10.15%) -1.09366 11 98.21 -1.04040 ( 93.70%) -0.85655 ( 6.30%) -1.02883 12 102.10 -1.01784 ( 94.56%) -0.84505 ( 5.44%) -1.00844 13 110.20 -0.97355 ( 95.94%) -0.82241 ( 4.06%) -0.96740 14 117.33 -0.93737 ( 96.81%) -0.80387 ( 3.19%) -0.93311 15 127.33 -0.89029 ( 97.68%) -0.77964 ( 2.32%) -0.88772 16 134.12 -0.86051 ( 98.10%) -0.76425 ( 1.90%) -0.85869 17 140.79 -0.83276 ( 98.43%) -0.74986 ( 1.57%) -0.83146 18 147.37 -0.80678 ( 98.69%) -0.73634 ( 1.31%) -0.80586 19 153.81 -0.78251 ( 98.90%) -0.72366 ( 1.10%) -0.78186 20 165.16 -0.74236 ( 99.17%) -0.70257 ( 0.83%) -0.74203 21 178.02 -0.70036 ( 99.38%) -0.68035 ( 0.62%) -0.70024 22 186.18 -0.67548 ( 99.48%) -0.66708 ( 0.52%) -0.67543 23 191.27 -0.66053 ( 99.54%) -0.65908 ( 0.46%) -0.66053 24 196.80 -0.64484 ( 99.59%) -0.65065 ( 0.41%) -0.64487 25 201.84 -0.63095 ( 99.62%) -0.64315 ( 0.38%) -0.63100 26 211.58 -0.60525 ( 99.69%) -0.62920 ( 0.31%) -0.60532 27 219.76 -0.58470 ( 99.73%) -0.61796 ( 0.27%) -0.58479 28 228.80 -0.56300 ( 99.77%) -0.60601 ( 0.23%) -0.56310 29 234.67 -0.54947 ( 99.79%) -0.59851 ( 0.21%) -0.54957 30 235.48 -0.54764 ( 99.80%) -0.59749 ( 0.20%) -0.54774 31 246.19 -0.52406 ( 99.83%) -0.58431 ( 0.17%) -0.52416 32 250.49 -0.51495 ( 99.84%) -0.57919 ( 0.16%) -0.51505 33 257.56 -0.50038 ( 99.86%) -0.57094 ( 0.14%) -0.50048 34 264.66 -0.48624 ( 99.87%) -0.56288 ( 0.13%) -0.48633 35 269.93 -0.47604 ( 99.88%) -0.55704 ( 0.12%) -0.47614 36 283.09 -0.45167 ( 99.90%) -0.54294 ( 0.10%) -0.45176 37 284.24 -0.44962 ( 99.90%) -0.54174 ( 0.10%) -0.44971 38 289.51 -0.44032 ( 99.91%) -0.53630 ( 0.09%) -0.44040 39 296.62 -0.42811 ( 99.92%) -0.52911 ( 0.08%) -0.42820 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.209E+17 23444.655 145.838 143.594 ROT 0.220E+08 888.752 2.981 36.578 INT 0.460E+24 24333.407 148.819 180.172 TR 0.122E+29 1481.254 4.968 44.739 TOT 25814.6612 153.7874 224.9116 941.0302 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.411383E-01 0.783282E+00 0.106863E+00 0.676419E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -100.417901799972 Eh :: ::.................................................:: :: total energy -101.094321060170 Eh :: :: zero point energy 0.742143747887 Eh :: :: G(RRHO) w/o ZPVE -0.065724487689 Eh :: :: G(RRHO) contrib. 0.676419260198 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -101.094321060170 Eh | | TOTAL ENTHALPY -100.311039031036 Eh | | TOTAL FREE ENERGY -100.417901799972 Eh | | GRADIENT NORM 0.000270751008 Eh/α | | HOMO-LUMO GAP 1.032912987807 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:43:16.839 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 17.724 sec * cpu-time: 0 d, 0 h, 2 min, 20.212 sec * ratio c/w: 7.911 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.056 sec * cpu-time: 0 d, 0 h, 0 min, 0.449 sec * ratio c/w: 7.974 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 3.541 sec * cpu-time: 0 d, 0 h, 0 min, 28.234 sec * ratio c/w: 7.974 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.883 sec * cpu-time: 0 d, 0 h, 1 min, 49.819 sec * ratio c/w: 7.910 speedup