----------------------------------------------------------- | ===================== | | 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 09:47:29.867 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 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 273 : : # atomic orbitals 272 : : # shells 158 : : # electrons 287 : : 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 -158.9939122 -0.158994E+03 0.489E-05 0.07 0.0 T 2 -158.9939122 0.141361E-07 0.277E-04 0.07 35.7 T 3 -158.9939122 -0.142255E-07 0.426E-05 0.07 232.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7431407 -20.2219 ... ... ... ... 138 2.0000 -0.3898864 -10.6093 139 2.0000 -0.3750173 -10.2047 140 2.0000 -0.3736608 -10.1678 141 2.0000 -0.3714502 -10.1077 142 2.0000 -0.3701442 -10.0721 143 2.0000 -0.3567417 -9.7074 144 0.7729 -0.2966796 -8.0731 (HOMO) 145 0.1947 -0.2941674 -8.0047 (LUMO) 146 0.0318 -0.2922709 -7.9531 147 0.0006 -0.2884422 -7.8489 148 -0.2636472 -7.1742 149 -0.2561574 -6.9704 ... ... ... 272 1.5674282 42.6519 ------------------------------------------------------------- HL-Gap 0.0025122 Eh 0.0684 eV Fermi-level -0.3111134 Eh -8.4658 eV SCC (total) 0 d, 0 h, 0 min, 0.160 sec SCC setup ... 0 min, 0.003 sec ( 2.110%) Dispersion ... 0 min, 0.002 sec ( 1.330%) classical contributions ... 0 min, 0.001 sec ( 0.332%) integral evaluation ... 0 min, 0.022 sec ( 13.933%) iterations ... 0 min, 0.076 sec ( 47.384%) molecular gradient ... 0 min, 0.055 sec ( 34.257%) printout ... 0 min, 0.001 sec ( 0.627%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.013931628459 Eh :: :: total w/o Gsasa/hb -156.973065258313 Eh :: :: gradient norm 0.090612518154 Eh/a0 :: :: HOMO-LUMO gap 0.068361156804 eV :: ::.................................................:: :: SCC energy -158.993912189792 Eh :: :: -> isotropic ES 0.224869614482 Eh :: :: -> anisotropic ES 0.014472004797 Eh :: :: -> anisotropic XC 0.103831219058 Eh :: :: -> dispersion -0.159512732743 Eh :: :: -> Gsolv -0.103580702780 Eh :: :: -> Gelec -0.062714332634 Eh :: :: -> Gsasa -0.045390250018 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.968993606863 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 306 : : ANC micro-cycles 20 : : degrees of freedom 300 : :.................................................: : 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 1.0041120299878185E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010148 0.010316 0.010372 0.010448 0.010568 0.010733 0.010829 0.010895 0.011118 0.011165 0.011264 Highest eigenvalues 2.050361 2.074320 2.094298 2.107216 2.125256 2.139041 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -158.9939122 -0.158994E+03 0.255E-05 0.07 0.0 T 2 -158.9939122 0.176402E-08 0.109E-04 0.07 90.7 T 3 -158.9939122 -0.176993E-08 0.202E-05 0.07 489.0 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.048 sec * total energy : -157.0139316 Eh change -0.1750493E-09 Eh gradient norm : 0.0906121 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4091531 α lambda -0.2088879E-01 maximum displ.: 0.1148720 α in ANC's #65, #18, #21, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -159.0959447 -0.159096E+03 0.205E-01 0.08 0.0 T 2 -159.0702402 0.257044E-01 0.462E-01 0.05 1.0 T 3 -159.0896622 -0.194220E-01 0.228E-01 0.14 1.0 T 4 -159.0935495 -0.388733E-02 0.181E-01 0.09 1.0 T 5 -159.0957413 -0.219173E-02 0.124E-01 0.05 1.0 T 6 -159.0969693 -0.122806E-02 0.683E-02 0.09 1.0 T 7 -159.0974924 -0.523071E-03 0.277E-02 0.07 1.0 T 8 -159.0975289 -0.365382E-04 0.795E-03 0.07 1.2 T 9 -159.0975346 -0.567251E-05 0.462E-03 0.07 2.1 T 10 -159.0975347 -0.832957E-07 0.249E-03 0.07 4.0 T 11 -159.0975349 -0.168834E-06 0.109E-03 0.07 9.1 T 12 -159.0975349 -0.527403E-07 0.628E-04 0.07 15.8 T 13 -159.0975350 -0.443401E-07 0.239E-04 0.07 41.5 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.070 sec * total energy : -157.0284066 Eh change -0.1447499E-01 Eh gradient norm : 0.0365627 Eh/α predicted -0.1219542E-01 ( -15.75%) displ. norm : 0.4972763 α lambda -0.8607410E-02 maximum displ.: 0.1717315 α in ANC's #18, #21, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -159.1555824 -0.159156E+03 0.201E-01 0.10 0.0 T 2 -159.1246761 0.309063E-01 0.462E-01 0.05 1.0 T 3 -159.1551487 -0.304726E-01 0.148E-01 0.11 1.0 T 4 -159.1575114 -0.236269E-02 0.845E-02 0.06 1.0 T 5 -159.1572125 0.298894E-03 0.843E-02 0.08 1.0 T 6 -159.1577303 -0.517792E-03 0.485E-02 0.08 1.0 T 7 -159.1579136 -0.183270E-03 0.296E-02 0.07 1.0 T 8 -159.1580022 -0.886563E-04 0.991E-03 0.08 1.0 T 9 -159.1580148 -0.125694E-04 0.400E-03 0.07 2.5 T 10 -159.1580158 -0.102865E-05 0.304E-03 0.08 3.3 T 11 -159.1580164 -0.567390E-06 0.133E-03 0.08 7.5 T 12 -159.1580165 -0.822342E-07 0.696E-04 0.08 14.2 T 13 -159.1580165 -0.350976E-07 0.432E-04 0.08 22.9 T SCC iter. ... 0 min, 0.234 sec gradient ... 0 min, 0.050 sec * total energy : -157.0333144 Eh change -0.4907807E-02 Eh gradient norm : 0.0188034 Eh/α predicted -0.5367946E-02 ( 9.38%) displ. norm : 0.5040214 α lambda -0.4501954E-02 maximum displ.: 0.1697844 α in ANC's #21, #18, #41, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -159.1695459 -0.159170E+03 0.209E-01 0.09 0.0 T 2 -159.1568346 0.127113E-01 0.404E-01 0.06 1.0 T 3 -159.1601579 -0.332331E-02 0.249E-01 0.17 1.0 T 4 -159.1686367 -0.847878E-02 0.127E-01 0.07 1.0 T 5 -159.1699804 -0.134369E-02 0.692E-02 0.09 1.0 T 6 -159.1702017 -0.221245E-03 0.284E-02 0.08 1.0 T 7 -159.1702038 -0.209968E-05 0.144E-02 0.08 1.0 T 8 -159.1702343 -0.305745E-04 0.551E-03 0.08 1.8 T 9 -159.1702376 -0.325942E-05 0.278E-03 0.08 3.6 T 10 -159.1702378 -0.249857E-06 0.141E-03 0.08 7.0 T 11 -159.1702379 -0.348433E-07 0.550E-04 0.08 18.0 T 12 -159.1702379 -0.501916E-08 0.376E-04 0.08 26.3 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.059 sec * total energy : -157.0350702 Eh change -0.1755793E-02 Eh gradient norm : 0.0230674 Eh/α predicted -0.2822813E-02 ( 60.77%) displ. norm : 0.3216877 α lambda -0.2473114E-02 maximum displ.: 0.1107308 α in ANC's #18, #21, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -159.1604361 -0.159160E+03 0.129E-01 0.09 0.0 T 2 -159.1462781 0.141580E-01 0.352E-01 0.06 1.0 T 3 -159.1560215 -0.974337E-02 0.181E-01 0.14 1.0 T 4 -159.1608686 -0.484711E-02 0.442E-02 0.09 1.0 T 5 -159.1602543 0.614302E-03 0.707E-02 0.06 1.0 T 6 -159.1608837 -0.629480E-03 0.262E-02 0.09 1.0 T 7 -159.1609655 -0.817829E-04 0.890E-03 0.08 1.1 T 8 -159.1609684 -0.282764E-05 0.322E-03 0.08 3.1 T 9 -159.1609691 -0.748123E-06 0.241E-03 0.08 4.1 T 10 -159.1609692 -0.122768E-06 0.116E-03 0.08 8.5 T 11 -159.1609693 -0.756348E-07 0.503E-04 0.08 19.7 T 12 -159.1609693 -0.324530E-08 0.274E-04 0.08 36.1 T SCC iter. ... 0 min, 0.193 sec gradient ... 0 min, 0.062 sec * total energy : -157.0367491 Eh change -0.1678890E-02 Eh gradient norm : 0.0115153 Eh/α predicted -0.1364533E-02 ( -18.72%) displ. norm : 0.3996094 α lambda -0.1394565E-02 maximum displ.: 0.1772199 α in ANC's #9, #8, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -159.1556216 -0.159156E+03 0.112E-01 0.09 0.0 T 2 -159.1505102 0.511136E-02 0.293E-01 0.07 1.0 T 3 -159.1540730 -0.356275E-02 0.118E-01 0.12 1.0 T 4 -159.1556758 -0.160283E-02 0.617E-02 0.08 1.0 T 5 -159.1561360 -0.460145E-03 0.332E-02 0.10 1.0 T 6 -159.1560921 0.438753E-04 0.327E-02 0.08 1.0 T 7 -159.1562193 -0.127166E-03 0.135E-02 0.09 1.0 T 8 -159.1562307 -0.114050E-04 0.264E-03 0.09 3.7 T 9 -159.1562309 -0.243620E-06 0.174E-03 0.09 5.7 T 10 -159.1562310 -0.640243E-07 0.759E-04 0.09 13.0 T 11 -159.1562310 -0.861115E-08 0.305E-04 0.09 32.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.064 sec * total energy : -157.0377512 Eh change -0.1002038E-02 Eh gradient norm : 0.0098246 Eh/α predicted -0.8086411E-03 ( -19.30%) displ. norm : 0.4748542 α lambda -0.1024546E-02 maximum displ.: 0.2302445 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -159.1558219 -0.159156E+03 0.104E-01 0.10 0.0 T 2 -159.1523495 0.347241E-02 0.277E-01 0.08 1.0 T 3 -159.1553885 -0.303901E-02 0.841E-02 0.11 1.0 T 4 -159.1557586 -0.370039E-03 0.624E-02 0.08 1.0 T 5 -159.1563115 -0.552904E-03 0.282E-02 0.10 1.0 T 6 -159.1563011 0.103969E-04 0.268E-02 0.09 1.0 T 7 -159.1563948 -0.937243E-04 0.917E-03 0.10 1.1 T 8 -159.1563985 -0.366607E-05 0.296E-03 0.09 3.3 T 9 -159.1563989 -0.419245E-06 0.180E-03 0.10 5.5 T 10 -159.1563989 -0.214136E-07 0.839E-04 0.10 11.8 T 11 -159.1563989 -0.194870E-07 0.283E-04 0.10 35.0 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.059 sec * total energy : -157.0385378 Eh change -0.7865999E-03 Eh gradient norm : 0.0086290 Eh/α predicted -0.6277843E-03 ( -20.19%) displ. norm : 0.4912587 α lambda -0.9016306E-03 maximum displ.: 0.2603709 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -159.1608985 -0.159161E+03 0.795E-02 0.10 0.0 T 2 -159.1597449 0.115354E-02 0.189E-01 0.10 1.0 T 3 -159.1611347 -0.138971E-02 0.395E-02 0.11 1.0 T 4 -159.1603767 0.757932E-03 0.719E-02 0.08 1.0 T 5 -159.1611233 -0.746541E-03 0.330E-02 0.11 1.0 T 6 -159.1612511 -0.127875E-03 0.181E-02 0.10 1.0 T 7 -159.1612639 -0.127102E-04 0.490E-03 0.10 2.0 T 8 -159.1612651 -0.127023E-05 0.256E-03 0.10 3.9 T 9 -159.1612658 -0.651576E-06 0.113E-03 0.10 8.8 T 10 -159.1612658 -0.589034E-07 0.663E-04 0.10 14.9 T 11 -159.1612659 -0.190002E-07 0.210E-04 0.10 47.1 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.070 sec * total energy : -157.0392438 Eh change -0.7060318E-03 Eh gradient norm : 0.0090866 Eh/α predicted -0.5596147E-03 ( -20.74%) displ. norm : 0.5109928 α lambda -0.8075021E-03 maximum displ.: 0.2737795 α in ANC's #9, #8, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -159.1649245 -0.159165E+03 0.659E-02 0.11 0.0 T 2 -159.1645637 0.360790E-03 0.114E-01 0.10 1.0 T 3 -159.1650011 -0.437351E-03 0.356E-02 0.11 1.0 T 4 -159.1642572 0.743847E-03 0.712E-02 0.09 1.0 T 5 -159.1649268 -0.669605E-03 0.329E-02 0.12 1.0 T 6 -159.1650667 -0.139828E-03 0.868E-03 0.10 1.1 T 7 -159.1650705 -0.383479E-05 0.267E-03 0.11 3.7 T 8 -159.1650707 -0.159677E-06 0.182E-03 0.11 5.4 T 9 -159.1650708 -0.140316E-06 0.916E-04 0.11 10.8 T 10 -159.1650708 -0.315077E-07 0.668E-04 0.11 14.8 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.052 sec * total energy : -157.0398758 Eh change -0.6319737E-03 Eh gradient norm : 0.0058737 Eh/α predicted -0.5091767E-03 ( -19.43%) displ. norm : 0.5036180 α lambda -0.6356839E-03 maximum displ.: 0.2738169 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -159.1664791 -0.159166E+03 0.615E-02 0.11 0.0 T 2 -159.1664576 0.214420E-04 0.660E-02 0.11 1.0 T 3 -159.1664697 -0.120270E-04 0.407E-02 0.12 1.0 T 4 -159.1658461 0.623616E-03 0.640E-02 0.09 1.0 T 5 -159.1664084 -0.562363E-03 0.280E-02 0.12 1.0 T 6 -159.1665320 -0.123561E-03 0.779E-03 0.11 1.3 T 7 -159.1665330 -0.994145E-06 0.171E-03 0.11 5.8 T 8 -159.1665330 -0.119634E-07 0.131E-03 0.11 7.6 T 9 -159.1665330 -0.142544E-07 0.796E-04 0.11 12.4 T 10 -159.1665331 -0.625361E-07 0.342E-04 0.11 29.0 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.065 sec * total energy : -157.0403668 Eh change -0.4910468E-03 Eh gradient norm : 0.0065134 Eh/α predicted -0.3984596E-03 ( -18.86%) displ. norm : 0.4581991 α lambda -0.4640724E-03 maximum displ.: 0.2435328 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -159.1657153 -0.159166E+03 0.567E-02 0.12 0.0 T 2 -159.1657092 0.608492E-05 0.394E-02 0.11 1.0 T 3 -159.1654816 0.227642E-03 0.509E-02 0.13 1.0 T 4 -159.1652479 0.233678E-03 0.554E-02 0.10 1.0 T 5 -159.1657096 -0.461671E-03 0.184E-02 0.12 1.0 T 6 -159.1657526 -0.430154E-04 0.699E-03 0.11 1.4 T 7 -159.1657531 -0.533428E-06 0.146E-03 0.12 6.8 T 8 -159.1657532 -0.110560E-06 0.103E-03 0.12 9.6 T 9 -159.1657532 -0.476513E-08 0.581E-04 0.11 17.0 T 10 -159.1657532 -0.159245E-07 0.226E-04 0.12 43.8 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.062 sec * total energy : -157.0407239 Eh change -0.3570686E-03 Eh gradient norm : 0.0067586 Eh/α predicted -0.2807520E-03 ( -21.37%) displ. norm : 0.4210997 α lambda -0.3736879E-03 maximum displ.: 0.2108883 α in ANC's #9, #8, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -159.1644015 -0.159164E+03 0.582E-02 0.12 0.0 T 2 -159.1643336 0.679288E-04 0.507E-02 0.12 1.0 T 3 -159.1643194 0.141613E-04 0.532E-02 0.13 1.0 T 4 -159.1643178 0.159072E-05 0.354E-02 0.11 1.0 T 5 -159.1642542 0.635675E-04 0.335E-02 0.13 1.0 T 6 -159.1644512 -0.196933E-03 0.723E-03 0.12 1.4 T 7 -159.1644541 -0.290301E-05 0.171E-03 0.12 5.8 T 8 -159.1644542 -0.858011E-07 0.110E-03 0.12 9.0 T 9 -159.1644542 -0.132238E-07 0.495E-04 0.12 20.0 T 10 -159.1644542 -0.411228E-08 0.274E-04 0.12 36.1 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.066 sec * total energy : -157.0410024 Eh change -0.2785139E-03 Eh gradient norm : 0.0054853 Eh/α predicted -0.2199772E-03 ( -21.02%) displ. norm : 0.3462768 α lambda -0.2731530E-03 maximum displ.: 0.1468838 α in ANC's #9, #3, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -159.1636045 -0.159164E+03 0.536E-02 0.12 0.0 T 2 -159.1635021 0.102452E-03 0.594E-02 0.13 1.0 T 3 -159.1636090 -0.106906E-03 0.394E-02 0.12 1.0 T 4 -159.1635203 0.887079E-04 0.335E-02 0.13 1.0 T 5 -159.1635028 0.175181E-04 0.292E-02 0.11 1.0 T 6 -159.1636475 -0.144716E-03 0.802E-03 0.13 1.2 T 7 -159.1636531 -0.557800E-05 0.156E-03 0.12 6.3 T 8 -159.1636531 -0.154495E-07 0.110E-03 0.12 9.0 T 9 -159.1636531 -0.142007E-07 0.488E-04 0.12 20.3 T 10 -159.1636531 -0.481359E-08 0.304E-04 0.12 32.6 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.048 sec * total energy : -157.0411995 Eh change -0.1971385E-03 Eh gradient norm : 0.0037089 Eh/α predicted -0.1529547E-03 ( -22.41%) displ. norm : 0.2504941 α lambda -0.1831410E-03 maximum displ.: 0.1077484 α in ANC's #7, #3, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -159.1640426 -0.159164E+03 0.425E-02 0.12 0.0 T 2 -159.1639374 0.105281E-03 0.490E-02 0.13 1.0 T 3 -159.1639580 -0.206218E-04 0.340E-02 0.12 1.0 T 4 -159.1637496 0.208358E-03 0.465E-02 0.14 1.0 T 5 -159.1640601 -0.310466E-03 0.129E-02 0.12 1.0 T 6 -159.1640670 -0.696607E-05 0.495E-03 0.13 2.0 T 7 -159.1640682 -0.118356E-05 0.109E-03 0.12 9.0 T 8 -159.1640683 -0.270275E-07 0.818E-04 0.12 12.1 T 9 -159.1640683 -0.519194E-08 0.392E-04 0.12 25.2 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.064 sec * total energy : -157.0413351 Eh change -0.1355645E-03 Eh gradient norm : 0.0032616 Eh/α predicted -0.9731729E-04 ( -28.21%) displ. norm : 0.2300470 α lambda -0.1452737E-03 maximum displ.: 0.1053826 α in ANC's #7, #3, #13, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -159.1647622 -0.159165E+03 0.420E-02 0.12 0.0 T 2 -159.1646155 0.146765E-03 0.497E-02 0.14 1.0 T 3 -159.1645741 0.413101E-04 0.381E-02 0.12 1.0 T 4 -159.1645242 0.499773E-04 0.441E-02 0.14 1.0 T 5 -159.1647773 -0.253169E-03 0.503E-03 0.13 2.0 T 6 -159.1647789 -0.161126E-05 0.347E-03 0.13 2.8 T 7 -159.1647793 -0.377589E-06 0.996E-04 0.13 9.9 T 8 -159.1647794 -0.563735E-07 0.671E-04 0.13 14.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.065 sec * total energy : -157.0414419 Eh change -0.1068615E-03 Eh gradient norm : 0.0035418 Eh/α predicted -0.7648213E-04 ( -28.43%) displ. norm : 0.2099053 α lambda -0.1052290E-03 maximum displ.: 0.1016315 α in ANC's #7, #3, #13, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -159.1655298 -0.159166E+03 0.386E-02 0.12 0.0 T 2 -159.1653802 0.149558E-03 0.485E-02 0.14 1.0 T 3 -159.1653874 -0.724044E-05 0.345E-02 0.12 1.0 T 4 -159.1653578 0.296610E-04 0.385E-02 0.14 1.0 T 5 -159.1655431 -0.185274E-03 0.100E-02 0.12 1.0 T 6 -159.1655460 -0.291486E-05 0.280E-03 0.13 3.5 T 7 -159.1655464 -0.472627E-06 0.891E-04 0.13 11.1 T 8 -159.1655465 -0.373536E-07 0.551E-04 0.13 18.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.060 sec * total energy : -157.0415196 Eh change -0.7766582E-04 Eh gradient norm : 0.0032028 Eh/α predicted -0.5493444E-04 ( -29.27%) displ. norm : 0.1860499 α lambda -0.7723251E-04 maximum displ.: 0.0938689 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -159.1660200 -0.159166E+03 0.340E-02 0.12 0.0 T 2 -159.1658982 0.121810E-03 0.444E-02 0.14 1.0 T 3 -159.1659299 -0.316946E-04 0.294E-02 0.12 1.0 T 4 -159.1658905 0.393889E-04 0.332E-02 0.14 1.0 T 5 -159.1660258 -0.135230E-03 0.124E-02 0.12 1.0 T 6 -159.1660346 -0.889357E-05 0.264E-03 0.13 3.7 T 7 -159.1660349 -0.271021E-06 0.707E-04 0.13 14.0 T 8 -159.1660349 -0.198463E-07 0.564E-04 0.13 17.6 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.058 sec * total energy : -157.0415771 Eh change -0.5743695E-04 Eh gradient norm : 0.0022858 Eh/α predicted -0.3995806E-04 ( -30.43%) displ. norm : 0.1744836 α lambda -0.6092338E-04 maximum displ.: 0.0886013 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -159.1662735 -0.159166E+03 0.296E-02 0.12 0.0 T 2 -159.1661890 0.845584E-04 0.387E-02 0.14 1.0 T 3 -159.1662198 -0.308018E-04 0.248E-02 0.12 1.0 T 4 -159.1661577 0.621142E-04 0.307E-02 0.13 1.0 T 5 -159.1662760 -0.118330E-03 0.112E-02 0.12 1.0 T 6 -159.1662861 -0.101052E-04 0.234E-03 0.13 4.2 T 7 -159.1662863 -0.181516E-06 0.596E-04 0.13 16.6 T 8 -159.1662863 -0.885393E-08 0.545E-04 0.13 18.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.066 sec * total energy : -157.0416230 Eh change -0.4593699E-04 Eh gradient norm : 0.0018544 Eh/α predicted -0.3139131E-04 ( -31.66%) displ. norm : 0.2709348 α lambda -0.5408413E-04 maximum displ.: 0.1387633 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -159.1657829 -0.159166E+03 0.425E-02 0.12 0.0 T 2 -159.1656140 0.168862E-03 0.530E-02 0.14 1.0 T 3 -159.1656459 -0.318992E-04 0.379E-02 0.12 1.0 T 4 -159.1655537 0.922062E-04 0.436E-02 0.14 1.0 T 5 -159.1657916 -0.237884E-03 0.158E-02 0.12 1.0 T 6 -159.1658081 -0.164732E-04 0.347E-03 0.13 2.9 T 7 -159.1658086 -0.543698E-06 0.946E-04 0.13 10.5 T 8 -159.1658087 -0.281703E-07 0.842E-04 0.13 11.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.062 sec * total energy : -157.0416750 Eh change -0.5197750E-04 Eh gradient norm : 0.0024627 Eh/α predicted -0.2792656E-04 ( -46.27%) displ. norm : 0.1112892 α lambda -0.3340478E-04 maximum displ.: 0.0599326 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -159.1657233 -0.159166E+03 0.153E-02 0.13 0.0 T 2 -159.1657082 0.151330E-04 0.151E-02 0.13 1.0 T 3 -159.1656790 0.291883E-04 0.180E-02 0.12 1.0 T 4 -159.1656983 -0.193474E-04 0.146E-02 0.13 1.0 T 5 -159.1657251 -0.267261E-04 0.371E-03 0.13 2.7 T 6 -159.1657256 -0.563153E-06 0.102E-03 0.13 9.7 T 7 -159.1657257 -0.409918E-07 0.369E-04 0.13 26.8 T 8 -159.1657257 -0.329746E-08 0.212E-04 0.13 46.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.065 sec * total energy : -157.0417041 Eh change -0.2913393E-04 Eh gradient norm : 0.0020322 Eh/α predicted -0.1691017E-04 ( -41.96%) displ. norm : 0.2461414 α lambda -0.7366437E-04 maximum displ.: 0.1312254 α in ANC's #3, #7, #12, ... * RMSD in coord.: 0.4810599 α energy gain -0.2777247E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0077799576240179E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010201 0.010436 0.010561 0.010631 0.010816 0.011073 0.011207 0.011347 0.011496 0.011553 0.011828 Highest eigenvalues 2.136645 2.157566 2.170396 2.196430 2.226427 2.230152 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -159.1652751 -0.159165E+03 0.350E-02 0.13 0.0 T 2 -159.1652021 0.730552E-04 0.322E-02 0.14 1.0 T 3 -159.1649503 0.251774E-03 0.458E-02 0.12 1.0 T 4 -159.1651687 -0.218386E-03 0.312E-02 0.14 1.0 T 5 -159.1652830 -0.114307E-03 0.505E-03 0.13 2.0 T 6 -159.1652840 -0.100559E-05 0.250E-03 0.13 4.0 T 7 -159.1652844 -0.364506E-06 0.902E-04 0.13 11.0 T 8 -159.1652844 -0.254431E-07 0.506E-04 0.13 19.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.058 sec * total energy : -157.0417560 Eh change -0.5185816E-04 Eh gradient norm : 0.0018076 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0430694 α lambda -0.1498536E-04 maximum displ.: 0.0213712 α in ANC's #3, #7, #13, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -159.1658212 -0.159166E+03 0.112E-02 0.13 0.0 T 2 -159.1658188 0.244618E-05 0.145E-02 0.13 1.0 T 3 -159.1658208 -0.198351E-05 0.549E-03 0.13 1.8 T 4 -159.1658027 0.180786E-04 0.111E-02 0.13 1.0 T 5 -159.1658206 -0.179333E-04 0.359E-03 0.13 2.8 T 6 -159.1658220 -0.142055E-05 0.742E-04 0.13 13.4 T 7 -159.1658221 -0.115498E-07 0.327E-04 0.13 30.2 T 8 -159.1658221 -0.144232E-08 0.175E-04 0.13 56.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.056 sec * total energy : -157.0417737 Eh change -0.1770051E-04 Eh gradient norm : 0.0009884 Eh/α predicted -0.7822920E-05 ( -55.80%) displ. norm : 0.1370702 α lambda -0.3463682E-04 maximum displ.: 0.0707892 α in ANC's #3, #7, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -159.1665402 -0.159167E+03 0.319E-02 0.13 0.0 T 2 -159.1664182 0.122036E-03 0.457E-02 0.12 1.0 T 3 -159.1664642 -0.460193E-04 0.267E-02 0.14 1.0 T 4 -159.1664494 0.147932E-04 0.286E-02 0.12 1.0 T 5 -159.1665404 -0.909479E-04 0.129E-02 0.13 1.0 T 6 -159.1665551 -0.147389E-04 0.321E-03 0.13 3.1 T 7 -159.1665554 -0.245361E-06 0.848E-04 0.13 11.7 T 8 -159.1665554 -0.227589E-07 0.669E-04 0.13 14.8 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.060 sec * total energy : -157.0417887 Eh change -0.1502674E-04 Eh gradient norm : 0.0026560 Eh/α predicted -0.1747039E-04 ( 16.26%) displ. norm : 0.0459637 α lambda -0.2462055E-04 maximum displ.: 0.0261080 α in ANC's #3, #7, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -159.1663083 -0.159166E+03 0.115E-02 0.13 0.0 T 2 -159.1663015 0.687403E-05 0.152E-02 0.13 1.0 T 3 -159.1663007 0.734484E-06 0.814E-03 0.13 1.2 T 4 -159.1662876 0.131312E-04 0.118E-02 0.13 1.0 T 5 -159.1663092 -0.215766E-04 0.256E-03 0.13 3.9 T 6 -159.1663093 -0.107453E-06 0.106E-03 0.13 9.3 T 7 -159.1663093 -0.156745E-07 0.229E-04 0.13 43.2 T 8 -159.1663093 -0.748628E-10 0.276E-04 0.13 35.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.050 sec * total energy : -157.0418062 Eh change -0.1746523E-04 Eh gradient norm : 0.0016904 Eh/α predicted -0.1233644E-04 ( -29.37%) displ. norm : 0.0843149 α lambda -0.1723342E-04 maximum displ.: 0.0518264 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -159.1659459 -0.159166E+03 0.156E-02 0.13 0.0 T 2 -159.1659275 0.184289E-04 0.198E-02 0.13 1.0 T 3 -159.1659219 0.552024E-05 0.135E-02 0.13 1.0 T 4 -159.1659182 0.375343E-05 0.147E-02 0.13 1.0 T 5 -159.1659477 -0.295420E-04 0.366E-03 0.13 2.7 T 6 -159.1659479 -0.163450E-06 0.128E-03 0.13 7.7 T 7 -159.1659479 -0.192897E-07 0.301E-04 0.13 32.9 T 8 -159.1659479 -0.438519E-09 0.297E-04 0.13 33.3 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.057 sec * total energy : -157.0418223 Eh change -0.1615465E-04 Eh gradient norm : 0.0012861 Eh/α predicted -0.8644302E-05 ( -46.49%) displ. norm : 0.0865947 α lambda -0.1266837E-04 maximum displ.: 0.0543839 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -159.1658231 -0.159166E+03 0.114E-02 0.13 0.0 T 2 -159.1658225 0.553670E-06 0.821E-03 0.13 1.2 T 3 -159.1658157 0.685095E-05 0.106E-02 0.13 1.0 T 4 -159.1658027 0.129758E-04 0.110E-02 0.13 1.0 T 5 -159.1658233 -0.205823E-04 0.161E-03 0.13 6.1 T 6 -159.1658235 -0.208625E-06 0.809E-04 0.13 12.2 T 7 -159.1658235 -0.133764E-07 0.236E-04 0.13 42.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.066 sec * total energy : -157.0418390 Eh change -0.1666252E-04 Eh gradient norm : 0.0011267 Eh/α predicted -0.6359579E-05 ( -61.83%) displ. norm : 0.1839765 α lambda -0.2474246E-04 maximum displ.: 0.1131483 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -159.1656558 -0.159166E+03 0.243E-02 0.13 0.0 T 2 -159.1656539 0.187974E-05 0.181E-02 0.13 1.0 T 3 -159.1656417 0.121661E-04 0.210E-02 0.13 1.0 T 4 -159.1656101 0.316571E-04 0.173E-02 0.13 1.0 T 5 -159.1656539 -0.437952E-04 0.499E-03 0.13 2.0 T 6 -159.1656573 -0.346020E-05 0.189E-03 0.13 5.3 T 7 -159.1656574 -0.935921E-07 0.450E-04 0.13 22.0 T 8 -159.1656574 0.202650E-08 0.415E-04 0.13 23.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -157.0418689 Eh change -0.2991646E-04 Eh gradient norm : 0.0010096 Eh/α predicted -0.1255866E-04 ( -58.02%) displ. norm : 0.2486088 α lambda -0.2503271E-04 maximum displ.: 0.1539093 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -159.1654391 -0.159165E+03 0.322E-02 0.13 0.0 T 2 -159.1654344 0.466438E-05 0.247E-02 0.13 1.0 T 3 -159.1654259 0.854566E-05 0.299E-02 0.13 1.0 T 4 -159.1654408 -0.149046E-04 0.107E-02 0.13 1.0 T 5 -159.1654421 -0.137025E-05 0.265E-03 0.13 3.7 T 6 -159.1654421 0.462965E-07 0.132E-03 0.13 7.5 T 7 -159.1654420 0.115418E-06 0.142E-03 0.13 7.0 T 8 -159.1654423 -0.317704E-06 0.572E-04 0.13 17.3 T 9 -159.1654423 -0.212164E-07 0.149E-04 0.13 66.6 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.067 sec * total energy : -157.0419002 Eh change -0.3127399E-04 Eh gradient norm : 0.0013014 Eh/α predicted -0.1286063E-04 ( -58.88%) displ. norm : 0.2560889 α lambda -0.2458592E-04 maximum displ.: 0.1600091 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -159.1655090 -0.159166E+03 0.323E-02 0.13 0.0 T 2 -159.1655024 0.656468E-05 0.261E-02 0.13 1.0 T 3 -159.1654812 0.212358E-04 0.301E-02 0.13 1.0 T 4 -159.1654301 0.510731E-04 0.234E-02 0.14 1.0 T 5 -159.1655035 -0.733698E-04 0.755E-03 0.13 1.3 T 6 -159.1655120 -0.851288E-05 0.181E-03 0.13 5.5 T 7 -159.1655122 -0.199937E-06 0.691E-04 0.13 14.3 T 8 -159.1655122 -0.860001E-08 0.392E-04 0.13 25.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.047 sec * total energy : -157.0419326 Eh change -0.3244944E-04 Eh gradient norm : 0.0011402 Eh/α predicted -0.1265321E-04 ( -61.01%) displ. norm : 0.2734818 α lambda -0.2849542E-04 maximum displ.: 0.1724352 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -159.1657983 -0.159166E+03 0.339E-02 0.13 0.0 T 2 -159.1657732 0.250482E-04 0.313E-02 0.14 1.0 T 3 -159.1657232 0.500059E-04 0.328E-02 0.13 1.0 T 4 -159.1656190 0.104232E-03 0.356E-02 0.14 1.0 T 5 -159.1657905 -0.171494E-03 0.105E-02 0.13 1.0 T 6 -159.1658038 -0.133124E-04 0.196E-03 0.14 5.0 T 7 -159.1658040 -0.217449E-06 0.823E-04 0.13 12.0 T 8 -159.1658040 -0.120848E-07 0.549E-04 0.13 18.0 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.052 sec * total energy : -157.0419711 Eh change -0.3850893E-04 Eh gradient norm : 0.0008635 Eh/α predicted -0.1472492E-04 ( -61.76%) displ. norm : 0.3258869 α lambda -0.3461212E-04 maximum displ.: 0.2060708 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -159.1659578 -0.159166E+03 0.381E-02 0.14 0.0 T 2 -159.1658937 0.640776E-04 0.369E-02 0.14 1.0 T 3 -159.1657482 0.145587E-03 0.419E-02 0.13 1.0 T 4 -159.1657418 0.637870E-05 0.418E-02 0.15 1.0 T 5 -159.1659629 -0.221138E-03 0.874E-03 0.14 1.1 T 6 -159.1659661 -0.319665E-05 0.226E-03 0.14 4.4 T 7 -159.1659665 -0.422792E-06 0.983E-04 0.14 10.1 T 8 -159.1659666 -0.248118E-07 0.553E-04 0.14 17.9 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.051 sec * total energy : -157.0420176 Eh change -0.4649979E-04 Eh gradient norm : 0.0007441 Eh/α predicted -0.1812757E-04 ( -61.02%) displ. norm : 0.3911881 α lambda -0.3904060E-04 maximum displ.: 0.2476508 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -159.1659960 -0.159166E+03 0.430E-02 0.14 0.0 T 2 -159.1658474 0.148662E-03 0.454E-02 0.15 1.0 T 3 -159.1656444 0.203012E-03 0.501E-02 0.13 1.0 T 4 -159.1658237 -0.179396E-03 0.423E-02 0.15 1.0 T 5 -159.1660089 -0.185190E-03 0.949E-03 0.14 1.0 T 6 -159.1660102 -0.130343E-05 0.292E-03 0.14 3.4 T 7 -159.1660110 -0.798550E-06 0.113E-03 0.14 8.8 T 8 -159.1660111 -0.356000E-07 0.642E-04 0.14 15.4 T 9 -159.1660111 -0.390710E-08 0.385E-04 0.14 25.7 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.051 sec * total energy : -157.0420685 Eh change -0.5089473E-04 Eh gradient norm : 0.0008974 Eh/α predicted -0.2084854E-04 ( -59.04%) displ. norm : 0.3914179 α lambda -0.3440453E-04 maximum displ.: 0.2488897 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -159.1660622 -0.159166E+03 0.395E-02 0.14 0.0 T 2 -159.1659119 0.150347E-03 0.426E-02 0.15 1.0 T 3 -159.1657275 0.184339E-03 0.474E-02 0.13 1.0 T 4 -159.1659526 -0.225068E-03 0.361E-02 0.15 1.0 T 5 -159.1660745 -0.121961E-03 0.567E-03 0.14 1.7 T 6 -159.1660754 -0.843768E-06 0.266E-03 0.14 3.7 T 7 -159.1660759 -0.535655E-06 0.101E-03 0.14 9.8 T 8 -159.1660759 -0.195340E-07 0.623E-04 0.14 15.9 T 9 -159.1660759 -0.757953E-08 0.404E-04 0.14 24.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.058 sec * total energy : -157.0421103 Eh change -0.4181770E-04 Eh gradient norm : 0.0009250 Eh/α predicted -0.1837517E-04 ( -56.06%) displ. norm : 0.3024840 α lambda -0.2340900E-04 maximum displ.: 0.1939954 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -159.1663345 -0.159166E+03 0.278E-02 0.14 0.0 T 2 -159.1662633 0.711905E-04 0.303E-02 0.15 1.0 T 3 -159.1661826 0.807520E-04 0.320E-02 0.14 1.0 T 4 -159.1662749 -0.923250E-04 0.254E-02 0.15 1.0 T 5 -159.1663404 -0.655531E-04 0.327E-03 0.14 3.0 T 6 -159.1663413 -0.839886E-06 0.172E-03 0.14 5.7 T 7 -159.1663414 -0.785963E-07 0.706E-04 0.14 14.0 T 8 -159.1663414 -0.750632E-08 0.465E-04 0.14 21.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.049 sec * total energy : -157.0421391 Eh change -0.2877961E-04 Eh gradient norm : 0.0007812 Eh/α predicted -0.1218500E-04 ( -57.66%) displ. norm : 0.2775493 α lambda -0.2145949E-04 maximum displ.: 0.1780618 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -159.1665844 -0.159167E+03 0.234E-02 0.15 0.0 T 2 -159.1665557 0.287661E-04 0.239E-02 0.15 1.0 T 3 -159.1665101 0.455887E-04 0.235E-02 0.14 1.0 T 4 -159.1665046 0.546358E-05 0.249E-02 0.15 1.0 T 5 -159.1665877 -0.831157E-04 0.379E-03 0.15 2.6 T 6 -159.1665885 -0.731817E-06 0.195E-03 0.15 5.1 T 7 -159.1665886 -0.933660E-07 0.637E-04 0.15 15.5 T 8 -159.1665886 -0.819099E-08 0.402E-04 0.15 24.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.050 sec * total energy : -157.0421660 Eh change -0.2691999E-04 Eh gradient norm : 0.0006089 Eh/α predicted -0.1110038E-04 ( -58.77%) displ. norm : 0.3092889 α lambda -0.2377915E-04 maximum displ.: 0.1958806 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -159.1664196 -0.159166E+03 0.261E-02 0.15 0.0 T 2 -159.1664068 0.128131E-04 0.248E-02 0.15 1.0 T 3 -159.1663827 0.241289E-04 0.203E-02 0.15 1.0 T 4 -159.1662511 0.131591E-03 0.324E-02 0.16 1.0 T 5 -159.1664229 -0.171814E-03 0.406E-03 0.15 2.4 T 6 -159.1664238 -0.859165E-06 0.169E-03 0.15 5.8 T 7 -159.1664238 -0.783214E-07 0.749E-04 0.15 13.2 T 8 -159.1664238 -0.992810E-08 0.441E-04 0.15 22.4 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.050 sec * total energy : -157.0421955 Eh change -0.2943557E-04 Eh gradient norm : 0.0006553 Eh/α predicted -0.1239676E-04 ( -57.89%) displ. norm : 0.3420115 α lambda -0.2534131E-04 maximum displ.: 0.2106877 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -159.1663408 -0.159166E+03 0.303E-02 0.15 0.0 T 2 -159.1663369 0.391806E-05 0.275E-02 0.15 1.0 T 3 -159.1663395 -0.255986E-05 0.190E-02 0.15 1.0 T 4 -159.1662560 0.835011E-04 0.236E-02 0.15 1.0 T 5 -159.1663351 -0.791440E-04 0.848E-03 0.15 1.2 T 6 -159.1663464 -0.113391E-04 0.197E-03 0.15 5.0 T 7 -159.1663465 -0.392264E-07 0.781E-04 0.15 12.7 T 8 -159.1663465 -0.123495E-07 0.477E-04 0.15 20.7 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.049 sec * total energy : -157.0422267 Eh change -0.3127118E-04 Eh gradient norm : 0.0008659 Eh/α predicted -0.1333298E-04 ( -57.36%) displ. norm : 0.3372039 α lambda -0.2535815E-04 maximum displ.: 0.2091551 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -159.1660848 -0.159166E+03 0.327E-02 0.15 0.0 T 2 -159.1660583 0.264828E-04 0.322E-02 0.15 1.0 T 3 -159.1660331 0.251878E-04 0.265E-02 0.15 1.0 T 4 -159.1658802 0.152960E-03 0.364E-02 0.15 1.0 T 5 -159.1660837 -0.203533E-03 0.105E-02 0.15 1.0 T 6 -159.1660936 -0.988825E-05 0.231E-03 0.15 4.3 T 7 -159.1660937 -0.951628E-07 0.935E-04 0.15 10.6 T 8 -159.1660937 -0.246861E-07 0.497E-04 0.15 19.9 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.053 sec * total energy : -157.0422577 Eh change -0.3096472E-04 Eh gradient norm : 0.0010174 Eh/α predicted -0.1332422E-04 ( -56.97%) displ. norm : 0.3066601 α lambda -0.2600670E-04 maximum displ.: 0.1915762 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -159.1661301 -0.159166E+03 0.323E-02 0.15 0.0 T 2 -159.1660392 0.908923E-04 0.385E-02 0.14 1.0 T 3 -159.1660377 0.150176E-05 0.298E-02 0.16 1.0 T 4 -159.1660108 0.269311E-04 0.321E-02 0.15 1.0 T 5 -159.1661367 -0.125895E-03 0.115E-02 0.15 1.0 T 6 -159.1661453 -0.866823E-05 0.250E-03 0.15 4.0 T 7 -159.1661454 -0.101425E-06 0.102E-03 0.15 9.7 T 8 -159.1661455 -0.201111E-07 0.581E-04 0.15 17.1 T 9 -159.1661455 -0.911959E-08 0.288E-04 0.15 34.4 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.050 sec * total energy : -157.0422893 Eh change -0.3155014E-04 Eh gradient norm : 0.0009434 Eh/α predicted -0.1354708E-04 ( -57.06%) displ. norm : 0.3156529 α lambda -0.2968333E-04 maximum displ.: 0.1966993 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -159.1658273 -0.159166E+03 0.337E-02 0.15 0.0 T 2 -159.1656906 0.136695E-03 0.441E-02 0.14 1.0 T 3 -159.1657334 -0.427498E-04 0.304E-02 0.15 1.0 T 4 -159.1657052 0.281200E-04 0.341E-02 0.15 1.0 T 5 -159.1658389 -0.133620E-03 0.117E-02 0.15 1.0 T 6 -159.1658474 -0.854881E-05 0.299E-03 0.15 3.3 T 7 -159.1658475 -0.137396E-06 0.115E-03 0.15 8.6 T 8 -159.1658476 -0.249050E-07 0.680E-04 0.15 14.6 T 9 -159.1658476 -0.119722E-07 0.302E-04 0.15 32.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.057 sec * total energy : -157.0423248 Eh change -0.3552494E-04 Eh gradient norm : 0.0008093 Eh/α predicted -0.1550084E-04 ( -56.37%) displ. norm : 0.3135061 α lambda -0.3177860E-04 maximum displ.: 0.1914106 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -159.1657761 -0.159166E+03 0.325E-02 0.15 0.0 T 2 -159.1655722 0.203905E-03 0.475E-02 0.14 1.0 T 3 -159.1656838 -0.111620E-03 0.295E-02 0.15 1.0 T 4 -159.1656910 -0.726032E-05 0.322E-02 0.14 1.0 T 5 -159.1657952 -0.104136E-03 0.104E-02 0.15 1.0 T 6 -159.1658005 -0.535318E-05 0.321E-03 0.15 3.1 T 7 -159.1658007 -0.181889E-06 0.120E-03 0.15 8.3 T 8 -159.1658007 -0.252489E-07 0.733E-04 0.15 13.5 T 9 -159.1658008 -0.143839E-07 0.307E-04 0.15 32.2 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.050 sec * total energy : -157.0423613 Eh change -0.3649935E-04 Eh gradient norm : 0.0007515 Eh/α predicted -0.1658847E-04 ( -54.55%) displ. norm : 0.2879934 α lambda -0.2781175E-04 maximum displ.: 0.1750648 α in ANC's #2, #11, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -159.1656747 -0.159166E+03 0.268E-02 0.15 0.0 T 2 -159.1655144 0.160318E-03 0.388E-02 0.14 1.0 T 3 -159.1655917 -0.773677E-04 0.262E-02 0.15 1.0 T 4 -159.1656334 -0.417105E-04 0.253E-02 0.14 1.0 T 5 -159.1656886 -0.551838E-04 0.763E-03 0.15 1.3 T 6 -159.1656902 -0.155418E-05 0.277E-03 0.14 3.6 T 7 -159.1656903 -0.129719E-06 0.903E-04 0.14 11.0 T 8 -159.1656903 -0.179853E-07 0.634E-04 0.14 15.6 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.057 sec * total energy : -157.0423928 Eh change -0.3156451E-04 Eh gradient norm : 0.0009430 Eh/α predicted -0.1442071E-04 ( -54.31%) displ. norm : 0.2370954 α lambda -0.2397008E-04 maximum displ.: 0.1437184 α in ANC's #2, #11, #5, ... * RMSD in coord.: 0.4720075 α energy gain -0.6887388E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0076545860913569E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010195 0.010465 0.010547 0.010628 0.010865 0.011037 0.011235 0.011325 0.011464 0.011601 0.011850 Highest eigenvalues 2.145779 2.156255 2.170822 2.196431 2.227457 2.228240 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -159.1658454 -0.159166E+03 0.216E-02 0.14 0.0 T 2 -159.1657348 0.110531E-03 0.301E-02 0.14 1.0 T 3 -159.1657776 -0.427840E-04 0.226E-02 0.15 1.0 T 4 -159.1658367 -0.590816E-04 0.163E-02 0.14 1.0 T 5 -159.1658533 -0.166220E-04 0.340E-03 0.14 2.9 T 6 -159.1658538 -0.477142E-06 0.181E-03 0.14 5.5 T 7 -159.1658539 -0.734114E-07 0.600E-04 0.14 16.5 T 8 -159.1658539 -0.773761E-08 0.412E-04 0.14 24.0 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.060 sec * total energy : -157.0424220 Eh change -0.2912351E-04 Eh gradient norm : 0.0009457 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0398376 α lambda -0.8411266E-06 maximum displ.: 0.0199933 α in ANC's #12, #2, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -159.1661836 -0.159166E+03 0.933E-03 0.14 0.0 T 2 -159.1661792 0.439981E-05 0.136E-02 0.14 1.0 T 3 -159.1661849 -0.568219E-05 0.547E-03 0.14 1.8 T 4 -159.1661839 0.100409E-05 0.449E-03 0.14 2.2 T 5 -159.1661799 0.401592E-05 0.551E-03 0.14 1.8 T 6 -159.1661851 -0.518736E-05 0.105E-03 0.14 9.5 T 7 -159.1661851 -0.729260E-07 0.309E-04 0.14 32.1 T 8 -159.1661851 -0.350616E-08 0.173E-04 0.14 57.2 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.060 sec * total energy : -157.0424349 Eh change -0.1294616E-04 Eh gradient norm : 0.0007757 Eh/α predicted -0.5352072E-05 ( -58.66%) displ. norm : 0.1791546 α lambda -0.3702506E-04 maximum displ.: 0.0920960 α in ANC's #12, #2, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -159.1667440 -0.159167E+03 0.391E-02 0.14 0.0 T 2 -159.1666617 0.823467E-04 0.577E-02 0.15 1.0 T 3 -159.1667600 -0.983523E-04 0.224E-02 0.14 1.0 T 4 -159.1666744 0.856666E-04 0.273E-02 0.15 1.0 T 5 -159.1666720 0.239120E-05 0.239E-02 0.14 1.0 T 6 -159.1667689 -0.969426E-04 0.396E-03 0.14 2.5 T 7 -159.1667698 -0.852620E-06 0.110E-03 0.14 9.0 T 8 -159.1667698 -0.194009E-07 0.801E-04 0.14 12.4 T 9 -159.1667698 -0.119633E-08 0.339E-04 0.14 29.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.053 sec * total energy : -157.0424592 Eh change -0.2429314E-04 Eh gradient norm : 0.0019055 Eh/α predicted -0.1877702E-04 ( -22.71%) displ. norm : 0.0871333 α lambda -0.1950878E-04 maximum displ.: 0.0434393 α in ANC's #12, #2, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -159.1662166 -0.159166E+03 0.204E-02 0.14 0.0 T 2 -159.1661526 0.639364E-04 0.294E-02 0.14 1.0 T 3 -159.1661869 -0.342493E-04 0.178E-02 0.15 1.0 T 4 -159.1661832 0.368296E-05 0.190E-02 0.14 1.0 T 5 -159.1662161 -0.329290E-04 0.892E-03 0.15 1.1 T 6 -159.1662245 -0.838831E-05 0.205E-03 0.14 4.8 T 7 -159.1662246 -0.531926E-07 0.678E-04 0.14 14.6 T 8 -159.1662246 -0.631388E-08 0.367E-04 0.14 27.0 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.070 sec * total energy : -157.0424703 Eh change -0.1114702E-04 Eh gradient norm : 0.0013619 Eh/α predicted -0.9799404E-05 ( -12.09%) displ. norm : 0.0287345 α lambda -0.8203992E-05 maximum displ.: 0.0156467 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -159.1661896 -0.159166E+03 0.660E-03 0.14 0.0 T 2 -159.1661800 0.964500E-05 0.113E-02 0.14 1.0 T 3 -159.1661874 -0.739532E-05 0.514E-03 0.15 1.9 T 4 -159.1661860 0.134749E-05 0.613E-03 0.14 1.6 T 5 -159.1661904 -0.442001E-05 0.246E-03 0.14 4.0 T 6 -159.1661907 -0.224759E-06 0.701E-04 0.14 14.1 T 7 -159.1661907 -0.619713E-08 0.169E-04 0.14 58.4 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.056 sec * total energy : -157.0424794 Eh change -0.9029624E-05 Eh gradient norm : 0.0006895 Eh/α predicted -0.4105818E-05 ( -54.53%) displ. norm : 0.0638585 α lambda -0.8143768E-05 maximum displ.: 0.0387502 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -159.1663823 -0.159166E+03 0.961E-03 0.14 0.0 T 2 -159.1663628 0.194617E-04 0.152E-02 0.14 1.0 T 3 -159.1663762 -0.134403E-04 0.807E-03 0.15 1.2 T 4 -159.1663746 0.166860E-05 0.912E-03 0.14 1.1 T 5 -159.1663840 -0.938237E-05 0.379E-03 0.14 2.6 T 6 -159.1663845 -0.526239E-06 0.110E-03 0.14 9.0 T 7 -159.1663845 -0.180597E-07 0.263E-04 0.14 37.7 T 8 -159.1663845 -0.789498E-09 0.184E-04 0.14 53.7 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.069 sec * total energy : -157.0424877 Eh change -0.8284186E-05 Eh gradient norm : 0.0005516 Eh/α predicted -0.4079771E-05 ( -50.75%) displ. norm : 0.0655617 α lambda -0.4328399E-05 maximum displ.: 0.0416869 α in ANC's #2, #5, #12, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -159.1663550 -0.159166E+03 0.775E-03 0.14 0.0 T 2 -159.1663447 0.102806E-04 0.101E-02 0.14 1.0 T 3 -159.1663481 -0.332233E-05 0.763E-03 0.15 1.3 T 4 -159.1663495 -0.144660E-05 0.820E-03 0.14 1.2 T 5 -159.1663559 -0.636027E-05 0.210E-03 0.14 4.7 T 6 -159.1663561 -0.199768E-06 0.687E-04 0.14 14.4 T 7 -159.1663561 -0.715053E-08 0.160E-04 0.14 61.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.052 sec * total energy : -157.0424930 Eh change -0.5293933E-05 Eh gradient norm : 0.0005808 Eh/α predicted -0.2169456E-05 ( -59.02%) displ. norm : 0.0696582 α lambda -0.4641555E-05 maximum displ.: 0.0455186 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -159.1664019 -0.159166E+03 0.803E-03 0.14 0.0 T 2 -159.1663953 0.656086E-05 0.957E-03 0.14 1.0 T 3 -159.1663950 0.332334E-06 0.773E-03 0.15 1.3 T 4 -159.1663933 0.170736E-05 0.890E-03 0.14 1.1 T 5 -159.1664025 -0.918523E-05 0.253E-03 0.14 3.9 T 6 -159.1664027 -0.239079E-06 0.773E-04 0.14 12.8 T 7 -159.1664027 -0.931729E-08 0.159E-04 0.14 62.3 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.057 sec * total energy : -157.0424990 Eh change -0.6016920E-05 Eh gradient norm : 0.0003966 Eh/α predicted -0.2328747E-05 ( -61.30%) displ. norm : 0.0902652 α lambda -0.5874904E-05 maximum displ.: 0.0600108 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -159.1664275 -0.159166E+03 0.101E-02 0.14 0.0 T 2 -159.1664246 0.291451E-05 0.910E-03 0.14 1.1 T 3 -159.1664179 0.676809E-05 0.986E-03 0.15 1.0 T 4 -159.1664107 0.719455E-05 0.110E-02 0.14 1.0 T 5 -159.1664276 -0.169005E-04 0.315E-03 0.14 3.1 T 6 -159.1664282 -0.589902E-06 0.932E-04 0.14 10.6 T 7 -159.1664282 -0.154357E-07 0.195E-04 0.14 50.7 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.054 sec * total energy : -157.0425064 Eh change -0.7455353E-05 Eh gradient norm : 0.0003491 Eh/α predicted -0.2950428E-05 ( -60.43%) displ. norm : 0.1088184 α lambda -0.6255008E-05 maximum displ.: 0.0725950 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -159.1663620 -0.159166E+03 0.119E-02 0.14 0.0 T 2 -159.1663589 0.311950E-05 0.985E-03 0.14 1.0 T 3 -159.1663428 0.161388E-04 0.124E-02 0.15 1.0 T 4 -159.1663366 0.618635E-05 0.132E-02 0.14 1.0 T 5 -159.1663625 -0.259162E-04 0.199E-03 0.14 5.0 T 6 -159.1663626 -0.112435E-06 0.884E-04 0.14 11.2 T 7 -159.1663626 -0.906226E-08 0.240E-04 0.14 41.3 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.049 sec * total energy : -157.0425144 Eh change -0.8018995E-05 Eh gradient norm : 0.0005166 Eh/α predicted -0.3147684E-05 ( -60.75%) displ. norm : 0.1215904 α lambda -0.6608002E-05 maximum displ.: 0.0808050 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -159.1663402 -0.159166E+03 0.132E-02 0.14 0.0 T 2 -159.1663386 0.158027E-05 0.105E-02 0.14 1.0 T 3 -159.1663296 0.897690E-05 0.114E-02 0.15 1.0 T 4 -159.1663018 0.278457E-04 0.153E-02 0.14 1.0 T 5 -159.1663407 -0.388928E-04 0.207E-03 0.14 4.8 T 6 -159.1663408 -0.197140E-06 0.655E-04 0.14 15.1 T 7 -159.1663409 -0.136691E-07 0.300E-04 0.14 33.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.053 sec * total energy : -157.0425232 Eh change -0.8782344E-05 Eh gradient norm : 0.0006077 Eh/α predicted -0.3328705E-05 ( -62.10%) displ. norm : 0.1454703 α lambda -0.7922836E-05 maximum displ.: 0.0965603 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -159.1662746 -0.159166E+03 0.159E-02 0.14 0.0 T 2 -159.1662704 0.421091E-05 0.145E-02 0.14 1.0 T 3 -159.1662649 0.543658E-05 0.135E-02 0.15 1.0 T 4 -159.1662372 0.276982E-04 0.160E-02 0.14 1.0 T 5 -159.1662718 -0.345323E-04 0.609E-03 0.14 1.6 T 6 -159.1662762 -0.441863E-05 0.796E-04 0.14 12.4 T 7 -159.1662762 -0.230558E-07 0.387E-04 0.14 25.6 T 8 -159.1662762 -0.291203E-08 0.290E-04 0.14 34.2 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.053 sec * total energy : -157.0425338 Eh change -0.1056519E-04 Eh gradient norm : 0.0005345 Eh/α predicted -0.4003055E-05 ( -62.11%) displ. norm : 0.1623533 α lambda -0.8428233E-05 maximum displ.: 0.1087304 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -159.1662038 -0.159166E+03 0.178E-02 0.14 0.0 T 2 -159.1661969 0.689502E-05 0.180E-02 0.14 1.0 T 3 -159.1661962 0.652849E-06 0.139E-02 0.14 1.0 T 4 -159.1661611 0.350911E-04 0.175E-02 0.14 1.0 T 5 -159.1661978 -0.366662E-04 0.798E-03 0.14 1.2 T 6 -159.1662063 -0.852793E-05 0.972E-04 0.14 10.2 T 7 -159.1662064 -0.332778E-07 0.435E-04 0.14 22.7 T 8 -159.1662064 -0.315723E-08 0.332E-04 0.14 29.9 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.054 sec * total energy : -157.0425447 Eh change -0.1087415E-04 Eh gradient norm : 0.0003582 Eh/α predicted -0.4267430E-05 ( -60.76%) displ. norm : 0.1386496 α lambda -0.6437135E-05 maximum displ.: 0.0951732 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -159.1662520 -0.159166E+03 0.152E-02 0.14 0.0 T 2 -159.1662438 0.819623E-05 0.164E-02 0.14 1.0 T 3 -159.1662432 0.605331E-06 0.125E-02 0.14 1.0 T 4 -159.1662170 0.261713E-04 0.157E-02 0.14 1.0 T 5 -159.1662487 -0.316239E-04 0.677E-03 0.14 1.5 T 6 -159.1662542 -0.554309E-05 0.918E-04 0.14 10.8 T 7 -159.1662542 -0.201249E-07 0.373E-04 0.14 26.6 T 8 -159.1662542 -0.199051E-08 0.293E-04 0.14 33.8 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.053 sec * total energy : -157.0425529 Eh change -0.8230441E-05 Eh gradient norm : 0.0002444 Eh/α predicted -0.3249454E-05 ( -60.52%) displ. norm : 0.0920466 α lambda -0.4098171E-05 maximum displ.: 0.0659702 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -159.1662854 -0.159166E+03 0.989E-03 0.14 0.0 T 2 -159.1662807 0.469315E-05 0.108E-02 0.14 1.0 T 3 -159.1662786 0.205359E-05 0.867E-03 0.14 1.1 T 4 -159.1662695 0.914678E-05 0.106E-02 0.14 1.0 T 5 -159.1662852 -0.156994E-04 0.367E-03 0.14 2.7 T 6 -159.1662863 -0.109305E-05 0.544E-04 0.14 18.2 T 7 -159.1662863 -0.748216E-08 0.239E-04 0.14 41.3 T 8 -159.1662863 -0.608139E-09 0.188E-04 0.14 52.6 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.052 sec * total energy : -157.0425584 Eh change -0.5460810E-05 Eh gradient norm : 0.0002244 Eh/α predicted -0.2058610E-05 ( -62.30%) displ. norm : 0.0567611 α lambda -0.2902650E-05 maximum displ.: 0.0429791 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -159.1663492 -0.159166E+03 0.614E-03 0.14 0.0 T 2 -159.1663468 0.239319E-05 0.665E-03 0.14 1.5 T 3 -159.1663451 0.178126E-05 0.602E-03 0.14 1.6 T 4 -159.1663443 0.762589E-06 0.621E-03 0.14 1.6 T 5 -159.1663493 -0.503475E-05 0.186E-03 0.14 5.3 T 6 -159.1663496 -0.234588E-06 0.354E-04 0.14 28.0 T 7 -159.1663496 -0.241795E-08 0.143E-04 0.14 69.4 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.059 sec * total energy : -157.0425624 Eh change -0.4037664E-05 Eh gradient norm : 0.0002301 Eh/α predicted -0.1457359E-05 ( -63.91%) displ. norm : 0.0474310 α lambda -0.2866516E-05 maximum displ.: 0.0361480 α in ANC's #2, #3, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 58 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0286308 Eh -17.9661 kcal/mol total RMSD : 0.7846589 a0 0.4152 Å total power (kW/mol): -1.2960358 (step) -5.6470 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.312 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.253 sec ( 1.898%) ANC generation ... 0 min, 0.042 sec ( 0.313%) coordinate transformation ... 0 min, 0.005 sec ( 0.036%) single point calculation ... 0 min, 12.967 sec ( 97.414%) optimization log ... 0 min, 0.019 sec ( 0.139%) hessian update ... 0 min, 0.006 sec ( 0.045%) rational function ... 0 min, 0.012 sec ( 0.093%) ================ final structure: ================ 102 xtb: 6.5.1 (b24c23e) N -2.84920001572068 0.71222865143698 4.78894103197212 Mo -4.08007213126122 1.95691118441084 5.61178422245191 N -5.26180465902211 1.23790702883064 6.95632002310735 C -4.78426144845084 0.84897411721811 8.26792184190800 C -3.28726980869973 0.58192785196054 8.13646276532747 N -2.70642321446801 1.60470820148648 7.25661409252374 C -1.43280706125179 1.13593558262058 6.69560801070555 C -1.72542390022131 0.18073804255786 5.54317293302299 C -2.51944791073785 2.86260872666844 7.98142793316209 C -2.43678094496387 4.00152970662726 6.97185274531753 N -3.42608263167073 3.80828349359422 5.91454494127573 H -0.83175361718928 0.08833869736312 4.91175124652387 H -1.96229627631191 -0.83276695577491 5.90994026776892 H -0.89358371457093 2.00144029538970 6.29626784140608 H -0.81310957730873 0.65772083502267 7.46591113401567 H -2.62535099819678 4.94691297070534 7.50214732082949 H -1.42522671871853 4.08021777926743 6.53505944107672 H -3.39529667906030 3.02816943821256 8.61641737245897 H -1.62425320011216 2.82998294346120 8.61734366025787 H -5.29265195707285 -0.06298821341223 8.61653933019710 H -4.99000879139592 1.63716614346762 9.01176997271741 H -3.15615373020984 -0.39484766891000 7.66050982527101 H -2.78989948884827 0.57082675181880 9.11507035442136 C -2.98596764426715 0.03767872415553 3.51229838874871 C -1.97206322664757 0.49822018981364 2.43804410086940 C -2.61658507190040 1.35007233645480 1.34790910560431 O -3.53609372844211 0.53037157789037 0.63198238906566 C -4.29742311567323 1.03585849567654 -0.35697222393242 C -5.21411692247962 0.15462675568963 -0.91409671392181 C -6.04263323945216 0.57399813508622 -1.94784824858451 N -6.02722419447174 1.78018910218936 -2.46377339614431 C -5.14359969391928 2.65961205850523 -1.95901606252274 C -5.09363637544545 3.95602983830535 -2.51467472141996 C -4.16534302671277 4.85109159502497 -2.04882327284518 C -3.30071417908252 4.43738318009456 -1.03056996456725 N -3.32881674348604 3.25024711818973 -0.47591494166083 C -4.23274684609104 2.34753643938004 -0.90802249513318 C -3.69845745431671 5.11746858158955 5.33979535750904 C -4.63700953670763 5.09238761484771 4.14399794105456 C -3.93600747126409 4.53365812631132 2.90619588042095 O -4.83772504120015 3.85333569781718 2.05088306088019 C -5.66282877051142 4.53841944993061 1.22128887594637 C -5.56609277709189 5.88060780128626 0.89960709999940 C -6.43797087641076 6.40581483401434 -0.05105047489709 N -7.37091984677960 5.72394515761507 -0.67282743835834 C -7.51445005603019 4.42357442405042 -0.35542614246885 C -8.51729244507899 3.65714087765417 -0.98022906871325 C -8.64042676797265 2.32702390904662 -0.64786490663883 C -7.78926602435389 1.79393554199347 0.31510714907395 N -6.83830000618052 2.47687081788710 0.92360410863438 C -6.68584711616697 3.77740499081467 0.59346340671508 C -6.69863876171397 1.39073586574490 6.89680992796223 C -7.15095675714183 2.81430069529995 7.30264814671204 C -8.18326532574799 3.39014464031547 6.33663326983762 O -7.50292764281718 3.81454382314617 5.15431597856556 C -8.26657250742375 3.95376155772133 4.00993364130503 C -8.31598893560185 5.19404496087026 3.38185553509488 C -9.08684059189987 5.34122318670339 2.23935445356610 N -9.81296760388678 4.37765894019061 1.70262621802202 C -9.76141488234138 3.15950612912990 2.27671333352647 C -10.51482304666933 2.10445446088165 1.73192448206368 C -10.43966162227390 0.84976036483252 2.32019120748414 C -9.58733313021544 0.66206557787219 3.39299216200706 N -8.85834290003877 1.63008556864154 3.94498791049390 C -8.96632546225650 2.87960772512494 3.42215184680485 H -2.87591783382044 -1.04614471779542 3.66588538312358 H -3.99411747636787 0.21840631169006 3.13288776326933 H -1.18887875417076 1.10131247639685 2.90122774956459 H -1.51089781128054 -0.36812616827554 1.96352588847910 H -1.85644382786447 1.73440721651389 0.65988621002385 H -3.16031832608663 2.19473977825300 1.77651332304428 H -5.27388125687512 -0.84997408490307 -0.52645178335328 H -6.75808173731063 -0.10954627723981 -2.38656389581937 H -5.78914413334533 4.20215608284776 -3.30175037066786 H -4.09348373176830 5.84780578371711 -2.45399041379354 H -2.53952432170158 5.10353668105663 -0.64471633392890 H -2.75011778291993 5.59172528020199 5.03287532285238 H -4.15255033631615 5.76007090072897 6.11279317763314 H -5.01229720709749 6.09836034244103 3.95034048700578 H -5.48145605039490 4.44310863435957 4.38352427520832 H -3.23839811111640 3.74952048001094 3.23226907120908 H -3.38278003819460 5.30405766366982 2.35892316389464 H -4.82986426912458 6.52462622668187 1.35186430795997 H -6.36820095514268 7.44954130203585 -0.32971132074868 H -9.16150545146880 4.13067675951334 -1.70363991168501 H -9.38215114988357 1.69900844577453 -1.11540185401483 H -7.87081165069808 0.75649167274295 0.61985980419422 H -7.19518251196559 0.64801275011593 7.53821781250228 H -7.01753950389857 1.21894836856950 5.86605012213758 H -6.27246502287908 3.47211863515152 7.26580501705744 H -7.57091616174137 2.82630714940878 8.30845545439922 H -8.67944745952020 4.26618721649891 6.77986133832923 H -8.94521133306269 2.64383251295888 6.08793047331509 H -7.77396177488628 6.02926021755088 3.79697707629070 H -9.14610701904756 6.29522286512702 1.73144816466538 H -11.14779758283025 2.30082605030384 0.88158537323673 H -11.01792626797996 0.02360301978962 1.93644806797542 H -9.46635502525085 -0.31104913018298 3.85330063452745 N -5.24211691189791 1.95826891761505 4.32335484825624 N -6.11513107247187 1.63337268055978 3.43017703488575 H -6.05812826466712 2.07173629115200 2.49810914072900 H -7.08813103130744 1.59197119314259 3.75795118437267 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9343 N1-C8=1.4540 N1-C24=1.4504 Mo2-N1=1.9343 Mo2-N3=1.9291 Mo2-N6=2.1717 Mo2-N11=1.9867 Mo2-N99=1.7351 N3-Mo2=1.9291 N3-C4=1.4490 N3-C52=1.4462 C4-N3=1.4490 C4-C5=1.5263 C4-H20=1.1008 C4-H21=1.1031 C5-C4=1.5263 C5-N6=1.4689 C5-H22=1.0944 C5-H23=1.0978 N6-Mo2=2.1717 N6-C5=1.4689 N6-C7=1.4685 N6-C9=1.4638 C7-N6=1.4685 C7-C8=1.5252 C7-H14=1.0951 C7-H15=1.0982 C8-N1=1.4540 C8-C7=1.5252 C8-H12=1.0981 C8-H13=1.1035 C9-N6=1.4638 C9-C10=1.5242 C9-H18=1.0944 C9-H19=1.0986 C10-C9=1.5242 C10-N11=1.4608 C10-H16=1.1002 C10-H17=1.1046 N11-Mo2=1.9867 N11-C10=1.4608 N11-C38=1.4555 H12-C8=1.0981 H13-C8=1.1035 H14-C7=1.0951 H15-C7=1.0982 H16-C10=1.1002 H17-C10=1.1046 H18-C9=1.0944 H19-C9=1.0986 H20-C4=1.1008 H21-C4=1.1031 H22-C5=1.0944 H23-C5=1.0978 C24-N1=1.4504 C24-C25=1.5473 C24-H66=1.1002 C24-H67=1.0922 C25-C24=1.5473 C25-C26=1.5263 C25-H68=1.0916 C25-H69=1.0901 C26-C25=1.5263 C26-O27=1.4248 C26-H70=1.0949 C26-H71=1.0922 O27-C26=1.4248 O27-C28=1.3465 C28-O27=1.3465 C28-C29=1.3883 C28-C37=1.4242 C29-C28=1.3883 C29-C30=1.3896 C29-H72=1.0785 C30-C29=1.3896 C30-N31=1.3120 C30-H73=1.0824 N31-C30=1.3120 N31-C32=1.3450 C32-N31=1.3450 C32-C33=1.4114 C32-C37=1.4254 C33-C32=1.4114 C33-C34=1.3711 C33-H74=1.0788 C34-C33=1.3711 C34-C35=1.3984 C34-H75=1.0783 C35-C34=1.3984 C35-N36=1.3106 C35-H76=1.0826 N36-C35=1.3106 N36-C37=1.3486 C37-C28=1.4242 C37-C32=1.4254 C37-N36=1.3486 C38-N11=1.4555 C38-C39=1.5203 C38-H77=1.1038 C38-H78=1.1030 C39-C38=1.5203 C39-C40=1.5283 C39-H79=1.0910 C39-H80=1.0918 C40-C39=1.5283 C40-O41=1.4169 C40-H81=1.0990 C40-H82=1.0950 O41-C40=1.4169 O41-C42=1.3559 C42-O41=1.3559 C42-C43=1.3836 C42-C51=1.4212 C43-C42=1.3836 C43-C44=1.3928 C43-H83=1.0776 C44-C43=1.3928 C44-N45=1.3122 C44-H84=1.0825 N45-C44=1.3122 N45-C46=1.3462 C46-N45=1.3462 C46-C47=1.4084 C46-C51=1.4158 C47-C46=1.4084 C47-C48=1.3765 C47-H85=1.0782 C48-C47=1.3765 C48-C49=1.3914 C48-H86=1.0785 C49-C48=1.3914 C49-N50=1.3195 C49-H87=1.0843 N50-C49=1.3195 N50-C51=1.3504 C51-C42=1.4212 C51-C46=1.4158 C51-N50=1.3504 C52-N3=1.4462 C52-C53=1.5478 C52-H88=1.0998 C52-H89=1.0926 C53-C52=1.5478 C53-C54=1.5266 C53-H90=1.0981 C53-H91=1.0900 C54-C53=1.5266 C54-O55=1.4286 C54-H92=1.1000 C54-H93=1.0952 O55-C54=1.4286 O55-C56=1.3828 C56-O55=1.3828 C56-C57=1.3911 C56-C65=1.4103 C57-C56=1.3911 C57-C58=1.3861 C57-H94=1.0788 C58-C57=1.3861 C58-N59=1.3205 C58-H95=1.0824 N59-C58=1.3205 N59-C60=1.3476 C60-N59=1.3476 C60-C61=1.4063 C60-C65=1.4222 C61-C60=1.4063 C61-C62=1.3878 C61-H96=1.0781 C62-C61=1.3878 C62-C63=1.3830 C62-H97=1.0790 C63-C62=1.3830 C63-N64=1.3316 C63-H98=1.0833 N64-C63=1.3316 N64-C65=1.3588 C65-C56=1.4103 C65-C60=1.4222 C65-N64=1.3588 H66-C24=1.1002 H67-C24=1.0922 H68-C25=1.0916 H69-C25=1.0901 H70-C26=1.0949 H71-C26=1.0922 H72-C29=1.0785 H73-C30=1.0824 H74-C33=1.0788 H75-C34=1.0783 H76-C35=1.0826 H77-C38=1.1038 H78-C38=1.1030 H79-C39=1.0910 H80-C39=1.0918 H81-C40=1.0990 H82-C40=1.0950 H83-C43=1.0776 H84-C44=1.0825 H85-C47=1.0782 H86-C48=1.0785 H87-C49=1.0843 H88-C52=1.0998 H89-C52=1.0926 H90-C53=1.0981 H91-C53=1.0900 H92-C54=1.1000 H93-C54=1.0952 H94-C57=1.0788 H95-C58=1.0824 H96-C61=1.0781 H97-C62=1.0790 H98-C63=1.0833 N99-Mo2=1.7351 N99-N100=1.2905 N100-N99=1.2905 N100-H101=1.0316 N100-H102=1.0276 H101-N100=1.0316 H102-N100=1.0276 C H Rav=1.0914 sigma=0.0088 Rmin=1.0776 Rmax=1.1046 45 C C Rav=1.4386 sigma=0.0618 Rmin=1.3711 Rmax=1.5478 30 N H Rav=1.0296 sigma=0.0020 Rmin=1.0276 Rmax=1.0316 2 N C Rav=1.3867 sigma=0.0628 Rmin=1.3106 Rmax=1.4689 21 N N Rav=1.2905 sigma=0.0000 Rmin=1.2905 Rmax=1.2905 1 O C Rav=1.3926 sigma=0.0329 Rmin=1.3465 Rmax=1.4286 6 Mo N Rav=1.9514 sigma=0.1396 Rmin=1.7351 Rmax=2.1717 5 selected bond angles (degree) -------------------- C8-N1-Mo2=120.42 C24-N1-Mo2=127.86 C24-N1-C8=111.07 N3-Mo2-N1=116.52 N6-Mo2-N1= 79.36 N6-Mo2-N3= 78.41 N11-Mo2-N1=117.07 N11-Mo2-N3=116.28 N11-Mo2-N6= 80.07 N99-Mo2-N1= 96.36 N99-Mo2-N3= 96.18 N99-Mo2-N6=170.46 N99-Mo2-N11=109.45 C4-N3-Mo2=121.94 C52-N3-Mo2=122.72 C52-N3-C4=113.14 C5-C4-N3=106.99 H20-C4-N3=110.91 H20-C4-C5=109.59 H21-C4-N3=110.92 H21-C4-C5=111.47 H21-C4-H20=106.99 N6-C5-C4=108.52 H22-C5-C4=108.13 H22-C5-N6=108.27 H23-C5-C4=111.68 H23-C5-N6=111.21 H23-C5-H22=108.93 C5-N6-Mo2=108.45 C7-N6-Mo2=108.12 C7-N6-C5=110.46 C9-N6-Mo2=108.45 C9-N6-C5=110.63 C9-N6-C7=110.65 C8-C7-N6=108.80 H14-C7-N6=108.30 H14-C7-C8=108.29 H15-C7-N6=111.13 H15-C7-C8=111.44 H15-C7-H14=108.79 C7-C8-N1=108.14 H12-C8-N1=111.19 H12-C8-C7=109.33 H13-C8-N1=110.01 H13-C8-C7=111.42 H13-C8-H12=106.77 C10-C9-N6=108.73 H18-C9-N6=108.37 H18-C9-C10=108.34 H19-C9-N6=111.42 H19-C9-C10=111.19 H19-C9-H18=108.71 N11-C10-C9=110.11 H16-C10-C9=108.27 H16-C10-N11=110.27 H17-C10-C9=111.40 H17-C10-N11=110.08 H17-C10-H16=106.64 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=288.94 N3-Mo2-N1-C24= 98.82 N6-Mo2-N1-C8= 0.14 N6-Mo2-N1-C24=170.03 N11-Mo2-N1-C8= 73.10 N11-Mo2-N1-C24=242.99 N99-Mo2-N1-C8=188.77 N99-Mo2-N1-C24=358.65 C4-N3-Mo2-N1= 72.08 C4-N3-Mo2-N6= 0.32 C4-N3-Mo2-N11=287.64 C4-N3-Mo2-N99=172.37 C52-N3-Mo2-N1=234.10 C52-N3-Mo2-N6=162.34 C52-N3-Mo2-N11= 89.66 C52-N3-Mo2-N99=334.39 C5-C4-N3-Mo2=337.59 C5-C4-N3-C52=174.00 H20-C4-N3-Mo2=218.12 H20-C4-N3-C52= 54.52 H21-C4-N3-Mo2= 99.37 H21-C4-N3-C52=295.77 N6-C5-C4-N3= 40.30 N6-C5-C4-H20=160.62 N6-C5-C4-H21=278.87 H22-C5-C4-N3=283.07 H22-C5-C4-H20= 43.39 H22-C5-C4-H21=161.64 H23-C5-C4-N3=163.24 H23-C5-C4-H20=283.56 H23-C5-C4-H21= 41.81 C5-N6-Mo2-N1=262.80 C5-N6-Mo2-N3= 22.95 C5-N6-Mo2-N11=142.61 C5-N6-Mo2-N99=326.83 C7-N6-Mo2-N1= 22.59 C7-N6-Mo2-N3=142.74 C7-N6-Mo2-N11=262.40 C7-N6-Mo2-N99= 86.62 C9-N6-Mo2-N1=142.62 C9-N6-Mo2-N3=262.77 C9-N6-Mo2-N11= 22.42 C9-N6-Mo2-N99=206.65 Mo2-N6-C5-C4=319.50 Mo2-N6-C5-H22= 76.64 Mo2-N6-C5-H23=196.29 C7-N6-C5-C4=201.19 C7-N6-C5-H22=318.32 C7-N6-C5-H23= 77.97 C9-N6-C5-C4= 78.32 C9-N6-C5-H22=195.46 C9-N6-C5-H23=315.10 C8-C7-N6-Mo2=320.30 C8-C7-N6-C5= 78.82 C8-C7-N6-C9=201.67 H14-C7-N6-Mo2= 77.81 H14-C7-N6-C5=196.33 H14-C7-N6-C9=319.18 H15-C7-N6-Mo2=197.25 H15-C7-N6-C5=315.77 H15-C7-N6-C9= 78.61 C7-C8-N1-Mo2=338.04 C7-C8-N1-C24=166.58 H12-C8-N1-Mo2=218.00 H12-C8-N1-C24= 46.54 H13-C8-N1-Mo2= 99.93 H13-C8-N1-C24=288.47 N1-C8-C7-N6= 40.01 N1-C8-C7-H14=282.49 N1-C8-C7-H15=162.87 H12-C8-C7-N6=161.20 H12-C8-C7-H14= 43.69 H12-C8-C7-H15=284.07 H13-C8-C7-N6=278.98 H13-C8-C7-H14=161.47 H13-C8-C7-H15= 41.85 C10-C9-N6-Mo2=320.19 C10-C9-N6-C5=201.37 C10-C9-N6-C7= 78.62 H18-C9-N6-Mo2= 77.75 H18-C9-N6-C5=318.93 H18-C9-N6-C7=196.18 H19-C9-N6-Mo2=197.31 H19-C9-N6-C5= 78.49 H19-C9-N6-C7=315.74 N11-C10-C9-N6= 41.22 N11-C10-C9-H18=283.64 N11-C10-C9-H19=164.24 H16-C10-C9-N6=161.84 H16-C10-C9-H18= 44.27 H16-C10-C9-H19=284.86 H17-C10-C9-N6=278.79 H17-C10-C9-H18=161.22 H17-C10-C9-H19= 41.81 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 273 : : # atomic orbitals 272 : : # shells 158 : : # electrons 287 : : 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 -159.1663496 -0.159166E+03 0.116E-04 0.14 0.0 T 2 -159.1663496 0.108810E-08 0.217E-04 0.14 45.7 T 3 -159.1663496 -0.134105E-08 0.471E-05 0.14 210.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7527726 -20.4840 ... ... ... ... 138 2.0000 -0.3917485 -10.6600 139 2.0000 -0.3837632 -10.4427 140 2.0000 -0.3831838 -10.4270 141 2.0000 -0.3793472 -10.3226 142 2.0000 -0.3750091 -10.2045 143 2.0000 -0.3593416 -9.7782 144 0.9395 -0.3112401 -8.4693 (HOMO) 145 0.0604 -0.3060266 -8.3274 (LUMO) 146 0.0001 -0.2993493 -8.1457 147 -0.2766430 -7.5278 148 -0.2663734 -7.2484 149 -0.2607881 -7.0964 ... ... ... 272 1.7364667 47.2517 ------------------------------------------------------------- HL-Gap 0.0052134 Eh 0.1419 eV Fermi-level -0.3219630 Eh -8.7611 eV SCC (total) 0 d, 0 h, 0 min, 0.109 sec SCC setup ... 0 min, 0.002 sec ( 2.235%) Dispersion ... 0 min, 0.002 sec ( 1.611%) classical contributions ... 0 min, 0.000 sec ( 0.298%) integral evaluation ... 0 min, 0.015 sec ( 13.921%) iterations ... 0 min, 0.041 sec ( 37.069%) molecular gradient ... 0 min, 0.048 sec ( 43.763%) printout ... 0 min, 0.001 sec ( 1.052%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -157.042562399479 Eh :: :: total w/o Gsasa/hb -157.004820195030 Eh :: :: gradient norm 0.000231269406 Eh/a0 :: :: HOMO-LUMO gap 0.141865005837 eV :: ::.................................................:: :: SCC energy -159.166349564413 Eh :: :: -> isotropic ES 0.223795918563 Eh :: :: -> anisotropic ES 0.009271072046 Eh :: :: -> anisotropic XC 0.100110147661 Eh :: :: -> dispersion -0.172695743185 Eh :: :: -> Gsolv -0.106104847556 Eh :: :: -> Gelec -0.068362643106 Eh :: :: -> Gsasa -0.042266084321 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.111818037000 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000006 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00023 estimated CPU time 19.40 min estimated wall time 2.78 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.40 20.04 24.79 27.08 36.92 41.24 eigval : 45.35 49.88 55.79 62.61 63.66 67.14 eigval : 72.55 77.18 81.67 95.06 101.26 105.94 eigval : 111.90 115.74 130.28 131.06 133.19 138.87 eigval : 151.34 162.93 165.33 171.73 178.40 184.89 eigval : 187.67 193.52 197.38 209.78 214.98 223.11 eigval : 235.02 236.51 242.40 249.73 251.58 259.52 eigval : 265.98 272.66 285.50 297.27 299.13 304.23 eigval : 307.74 325.28 353.26 360.59 376.48 382.12 eigval : 385.32 390.33 391.40 395.33 411.19 418.10 eigval : 423.80 428.17 434.96 445.11 445.98 448.56 eigval : 455.95 461.72 464.00 484.79 487.34 493.71 eigval : 496.03 507.78 515.19 528.34 537.27 542.55 eigval : 547.79 551.10 559.01 563.81 566.68 570.31 eigval : 573.37 577.85 590.73 601.85 604.45 606.40 eigval : 612.88 622.51 685.47 714.34 716.93 725.38 eigval : 730.52 732.73 741.66 763.42 776.88 784.38 eigval : 789.83 797.73 800.22 806.95 808.81 810.85 eigval : 811.55 812.26 830.54 837.15 841.45 858.82 eigval : 862.78 867.95 872.92 881.24 882.04 882.35 eigval : 884.03 888.20 890.52 891.62 893.95 902.75 eigval : 905.27 906.76 910.19 910.50 930.72 938.28 eigval : 954.91 979.59 984.56 991.74 1000.40 1027.89 eigval : 1032.43 1036.47 1040.24 1044.13 1052.60 1060.73 eigval : 1062.45 1066.83 1067.75 1076.01 1080.72 1083.97 eigval : 1085.40 1087.52 1091.57 1095.20 1101.09 1105.93 eigval : 1107.44 1112.80 1114.35 1118.24 1122.17 1123.20 eigval : 1127.36 1132.36 1136.69 1137.07 1138.90 1144.73 eigval : 1146.87 1149.14 1177.48 1187.00 1187.60 1195.87 eigval : 1201.12 1205.77 1211.15 1214.76 1216.55 1218.35 eigval : 1219.02 1223.26 1225.46 1232.70 1233.55 1235.32 eigval : 1239.81 1242.20 1246.71 1248.81 1256.99 1257.91 eigval : 1261.61 1266.53 1291.14 1296.31 1306.94 1309.04 eigval : 1313.73 1318.43 1320.05 1321.27 1322.16 1324.88 eigval : 1327.95 1329.80 1333.25 1336.45 1337.99 1338.76 eigval : 1340.69 1342.49 1347.46 1349.68 1352.38 1357.15 eigval : 1358.16 1372.23 1372.67 1375.02 1384.78 1392.76 eigval : 1416.37 1426.62 1428.15 1432.59 1436.47 1437.71 eigval : 1441.85 1442.17 1443.83 1446.28 1449.05 1455.52 eigval : 1457.99 1462.18 1463.99 1475.87 1476.75 1483.52 eigval : 1486.17 1494.34 1494.88 1495.10 1505.87 1517.89 eigval : 1520.57 1525.16 1529.74 1533.93 1554.65 1558.15 eigval : 1567.84 2802.92 2809.52 2819.86 2820.94 2841.34 eigval : 2863.87 2864.83 2871.88 2873.89 2877.57 2881.70 eigval : 2901.71 2902.52 2903.42 2907.10 2910.34 2925.26 eigval : 2932.98 2934.66 2947.97 2954.74 2956.29 2970.54 eigval : 2973.15 2982.35 2985.86 2986.46 2992.94 3002.91 eigval : 3005.65 3011.49 3025.34 3038.65 3050.44 3050.81 eigval : 3052.75 3053.75 3056.04 3087.32 3092.07 3092.43 eigval : 3094.96 3101.68 3103.67 3104.07 3106.05 3107.03 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7527724 -20.4840 ... ... ... ... 132 2.0000 -0.4204945 -11.4422 133 2.0000 -0.4171491 -11.3512 134 2.0000 -0.4147897 -11.2870 135 2.0000 -0.4104409 -11.1687 136 2.0000 -0.4017936 -10.9334 137 2.0000 -0.4012425 -10.9184 138 2.0000 -0.3917484 -10.6600 139 2.0000 -0.3837627 -10.4427 140 2.0000 -0.3831838 -10.4270 141 2.0000 -0.3793474 -10.3226 142 2.0000 -0.3750090 -10.2045 143 2.0000 -0.3593415 -9.7782 144 0.9395 -0.3112403 -8.4693 (HOMO) 145 0.0604 -0.3060263 -8.3274 (LUMO) 146 0.0001 -0.2993492 -8.1457 147 -0.2766429 -7.5278 148 -0.2663729 -7.2484 149 -0.2607881 -7.0964 150 -0.2600280 -7.0757 151 -0.2575304 -7.0078 152 -0.2376388 -6.4665 153 -0.2356863 -6.4134 154 -0.2326744 -6.3314 155 -0.2102530 -5.7213 ... ... ... 272 1.7364669 47.2517 ------------------------------------------------------------- HL-Gap 0.0052139 Eh 0.1419 eV Fermi-level -0.3219630 Eh -8.7611 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.251 26.533 7.650 2 42 Mo 5.027 0.481 365.229 39.307 3 7 N 2.678 -0.251 26.517 7.648 4 6 C 3.845 0.007 20.422 6.428 5 6 C 3.851 -0.016 20.817 6.489 6 7 N 3.553 -0.113 23.465 7.195 7 6 C 3.853 -0.016 20.822 6.490 8 6 C 3.859 0.003 20.491 6.438 9 6 C 3.850 -0.016 20.822 6.490 10 6 C 3.870 0.008 20.402 6.423 11 7 N 2.670 -0.274 27.085 7.729 12 1 H 0.923 0.064 2.149 2.293 13 1 H 0.923 0.051 2.304 2.374 14 1 H 0.924 0.083 1.948 2.183 15 1 H 0.923 0.077 2.014 2.220 16 1 H 0.923 0.057 2.236 2.338 17 1 H 0.923 0.048 2.343 2.394 18 1 H 0.924 0.082 1.962 2.191 19 1 H 0.923 0.075 2.031 2.228 20 1 H 0.923 0.056 2.241 2.341 21 1 H 0.923 0.053 2.288 2.366 22 1 H 0.924 0.082 1.960 2.189 23 1 H 0.924 0.076 2.019 2.222 24 6 C 3.800 -0.002 20.617 6.465 25 6 C 3.798 -0.081 22.045 6.685 26 6 C 3.687 0.062 19.723 6.357 27 8 O 1.706 -0.269 18.462 5.801 28 6 C 2.858 0.147 24.806 8.163 29 6 C 2.913 -0.089 30.223 9.015 30 6 C 2.905 0.059 26.668 8.468 31 7 N 1.841 -0.303 28.693 7.938 32 6 C 2.975 0.089 26.018 8.367 33 6 C 2.929 -0.037 28.916 8.819 34 6 C 2.909 -0.051 29.276 8.872 35 6 C 2.898 0.055 26.764 8.482 36 7 N 1.836 -0.288 28.326 7.887 37 6 C 2.960 0.076 26.309 8.413 38 6 C 3.778 0.012 20.397 6.434 39 6 C 3.801 -0.088 22.182 6.706 40 6 C 3.689 0.067 19.644 6.344 41 8 O 1.704 -0.276 18.583 5.820 42 6 C 2.864 0.131 25.132 8.217 43 6 C 2.909 -0.109 30.755 9.094 44 6 C 2.905 0.051 26.860 8.498 45 7 N 1.839 -0.310 28.876 7.964 46 6 C 2.972 0.102 25.744 8.323 47 6 C 2.928 -0.034 28.837 8.807 48 6 C 2.910 -0.050 29.252 8.869 49 6 C 2.899 0.074 26.355 8.417 50 7 N 1.838 -0.344 29.788 8.088 51 6 C 2.968 0.116 25.441 8.273 52 6 C 3.837 -0.006 20.666 6.467 53 6 C 3.798 -0.079 22.012 6.680 54 6 C 3.689 0.075 19.502 6.320 55 8 O 1.702 -0.322 19.386 5.945 56 6 C 2.866 0.112 25.526 8.282 57 6 C 2.910 -0.097 30.449 9.048 58 6 C 2.899 0.054 26.782 8.485 59 7 N 1.839 -0.337 29.609 8.064 60 6 C 2.965 0.092 25.945 8.355 61 6 C 2.927 -0.058 29.437 8.898 62 6 C 2.908 -0.064 29.593 8.920 63 6 C 2.888 0.045 26.999 8.519 64 7 N 1.837 -0.363 30.312 8.159 65 6 C 2.955 0.093 25.940 8.354 66 1 H 0.923 0.046 2.373 2.409 67 1 H 0.924 0.076 2.023 2.224 68 1 H 0.924 0.073 2.049 2.238 69 1 H 0.925 0.072 2.064 2.246 70 1 H 0.924 0.061 2.182 2.310 71 1 H 0.924 0.059 2.211 2.325 72 1 H 0.926 0.049 2.336 2.390 73 1 H 0.925 0.042 2.418 2.432 74 1 H 0.926 0.052 2.294 2.369 75 1 H 0.926 0.055 2.262 2.352 76 1 H 0.925 0.044 2.392 2.418 77 1 H 0.923 0.043 2.415 2.430 78 1 H 0.923 0.047 2.356 2.400 79 1 H 0.924 0.050 2.320 2.382 80 1 H 0.924 0.089 1.888 2.149 81 1 H 0.923 0.081 1.968 2.194 82 1 H 0.924 0.051 2.304 2.374 83 1 H 0.926 0.046 2.366 2.405 84 1 H 0.925 0.047 2.358 2.401 85 1 H 0.926 0.051 2.303 2.373 86 1 H 0.926 0.040 2.449 2.447 87 1 H 0.925 0.001 3.047 2.730 88 1 H 0.923 0.042 2.424 2.435 89 1 H 0.924 0.088 1.899 2.155 90 1 H 0.923 0.084 1.943 2.180 91 1 H 0.925 0.068 2.107 2.270 92 1 H 0.923 0.039 2.465 2.455 93 1 H 0.924 0.035 2.523 2.484 94 1 H 0.926 0.033 2.539 2.492 95 1 H 0.925 0.024 2.670 2.555 96 1 H 0.926 0.033 2.541 2.493 97 1 H 0.926 0.035 2.517 2.481 98 1 H 0.925 0.017 2.773 2.604 99 7 N 1.837 -0.190 25.931 7.546 100 7 N 2.742 -0.292 27.529 7.793 101 1 H 0.859 0.302 0.709 1.319 102 1 H 0.860 0.287 0.754 1.360 Mol. C6AA /au·bohr⁶ : 127894.662217 Mol. C8AA /au·bohr⁸ : 3377054.502861 Mol. α(0) /au : 562.327409 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 3.363 -- 2 Mo 1.124 24 C 1.006 8 C 0.996 2 42 Mo 7.121 -- 99 N 1.995 1 N 1.124 3 N 1.099 11 N 1.063 6 N 0.400 100 N 0.354 3 7 N 3.351 -- 2 Mo 1.099 52 C 1.007 4 C 0.998 4 6 C 3.986 -- 3 N 0.998 5 C 0.991 20 H 0.956 21 H 0.946 5 6 C 3.968 -- 4 C 0.991 6 N 0.969 23 H 0.963 22 H 0.948 6 7 N 3.456 -- 9 C 0.970 5 C 0.969 7 C 0.968 2 Mo 0.400 7 6 C 3.968 -- 8 C 0.992 6 N 0.968 15 H 0.963 14 H 0.945 8 6 C 3.985 -- 1 N 0.996 7 C 0.992 12 H 0.956 13 H 0.945 9 6 C 3.968 -- 10 C 0.990 6 N 0.970 19 H 0.962 18 H 0.947 10 6 C 3.985 -- 11 N 0.993 9 C 0.990 16 H 0.958 17 H 0.945 11 7 N 3.312 -- 2 Mo 1.063 38 C 1.000 10 C 0.993 12 1 H 0.995 -- 8 C 0.956 13 1 H 0.996 -- 8 C 0.945 14 1 H 0.992 -- 7 C 0.945 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.996 -- 10 C 0.958 17 1 H 0.997 -- 10 C 0.945 18 1 H 0.993 -- 9 C 0.947 19 1 H 0.993 -- 9 C 0.962 20 1 H 0.996 -- 4 C 0.956 21 1 H 0.996 -- 4 C 0.946 22 1 H 0.993 -- 5 C 0.948 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.984 -- 1 N 1.006 25 C 0.982 66 H 0.961 67 H 0.936 25 6 C 3.988 -- 26 C 1.004 24 C 0.982 69 H 0.975 68 H 0.961 26 6 C 3.924 -- 25 C 1.004 70 H 0.964 71 H 0.952 27 O 0.942 27 8 O 2.262 -- 28 C 1.110 26 C 0.942 28 6 C 3.906 -- 29 C 1.401 37 C 1.212 27 O 1.110 29 6 C 3.975 -- 28 C 1.401 30 C 1.378 72 H 0.967 30 6 C 3.962 -- 31 N 1.480 29 C 1.378 73 H 0.962 31 7 N 3.007 -- 30 C 1.480 32 C 1.287 32 6 C 3.980 -- 31 N 1.287 33 C 1.273 37 C 1.227 33 6 C 3.943 -- 34 C 1.525 32 C 1.273 74 H 0.967 34 6 C 3.974 -- 33 C 1.525 35 C 1.334 75 H 0.968 35 6 C 3.957 -- 36 N 1.502 34 C 1.334 76 H 0.962 36 7 N 3.013 -- 35 C 1.502 37 C 1.292 37 6 C 3.981 -- 36 N 1.292 32 C 1.227 28 C 1.212 38 6 C 3.987 -- 11 N 1.000 39 C 0.998 77 H 0.957 78 H 0.954 39 6 C 3.987 -- 38 C 0.998 40 C 0.993 79 H 0.975 80 H 0.935 40 6 C 3.929 -- 39 C 0.993 82 H 0.965 41 O 0.952 81 H 0.929 41 8 O 2.247 -- 42 C 1.076 40 C 0.952 42 6 C 3.881 -- 43 C 1.408 51 C 1.216 41 O 1.076 43 6 C 3.963 -- 42 C 1.408 44 C 1.366 83 H 0.963 44 6 C 3.948 -- 45 N 1.482 43 C 1.366 84 H 0.962 45 7 N 2.991 -- 44 C 1.482 46 C 1.280 46 6 C 3.980 -- 45 N 1.280 47 C 1.272 51 C 1.239 47 6 C 3.905 -- 48 C 1.484 46 C 1.272 85 H 0.968 48 6 C 3.973 -- 47 C 1.484 49 C 1.366 86 H 0.969 49 6 C 3.946 -- 50 N 1.444 48 C 1.366 87 H 0.964 50 7 N 3.007 -- 49 C 1.444 51 C 1.271 51 6 C 3.972 -- 50 N 1.271 46 C 1.239 42 C 1.216 52 6 C 3.984 -- 3 N 1.007 53 C 0.977 88 H 0.964 89 H 0.930 53 6 C 3.987 -- 54 C 1.005 52 C 0.977 91 H 0.975 90 H 0.937 54 6 C 3.934 -- 53 C 1.005 92 H 0.969 93 H 0.967 55 O 0.942 55 8 O 2.129 -- 56 C 1.009 54 C 0.942 56 6 C 3.830 -- 57 C 1.385 65 C 1.264 55 O 1.009 57 6 C 3.945 -- 58 C 1.398 56 C 1.385 94 H 0.968 58 6 C 3.934 -- 59 N 1.439 57 C 1.398 95 H 0.964 59 7 N 2.942 -- 58 C 1.439 60 C 1.281 60 6 C 3.977 -- 61 C 1.289 59 N 1.281 65 C 1.220 61 6 C 3.844 -- 62 C 1.423 60 C 1.289 96 H 0.969 62 6 C 3.942 -- 61 C 1.423 63 C 1.418 97 H 0.970 63 6 C 3.904 -- 62 C 1.418 64 N 1.389 98 H 0.965 64 7 N 2.928 -- 63 C 1.389 65 C 1.253 65 6 C 3.973 -- 56 C 1.264 64 N 1.253 60 C 1.220 66 1 H 0.996 -- 24 C 0.961 67 1 H 0.993 -- 24 C 0.936 68 1 H 0.994 -- 25 C 0.961 69 1 H 0.994 -- 25 C 0.975 70 1 H 0.995 -- 26 C 0.964 71 1 H 0.996 -- 26 C 0.952 72 1 H 0.997 -- 29 C 0.967 73 1 H 0.997 -- 30 C 0.962 74 1 H 0.997 -- 33 C 0.967 75 1 H 0.996 -- 34 C 0.968 76 1 H 0.998 -- 35 C 0.962 77 1 H 0.996 -- 38 C 0.957 78 1 H 0.996 -- 38 C 0.954 79 1 H 0.997 -- 39 C 0.975 80 1 H 0.991 -- 39 C 0.935 81 1 H 0.992 -- 40 C 0.929 82 1 H 0.997 -- 40 C 0.965 83 1 H 0.997 -- 43 C 0.963 84 1 H 0.997 -- 44 C 0.962 85 1 H 0.997 -- 47 C 0.968 86 1 H 0.998 -- 48 C 0.969 87 1 H 0.999 -- 49 C 0.964 88 1 H 0.998 -- 52 C 0.964 89 1 H 0.991 -- 52 C 0.930 90 1 H 0.992 -- 53 C 0.937 91 1 H 0.994 -- 53 C 0.975 92 1 H 0.997 -- 54 C 0.969 93 1 H 0.998 -- 54 C 0.967 94 1 H 0.998 -- 57 C 0.968 95 1 H 0.999 -- 58 C 0.964 96 1 H 0.998 -- 61 C 0.969 97 1 H 0.998 -- 62 C 0.970 98 1 H 0.999 -- 63 C 0.965 99 7 N 3.449 -- 2 Mo 1.995 100 N 1.278 100 7 N 3.330 -- 99 N 1.278 102 H 0.795 101 H 0.792 2 Mo 0.354 101 1 H 0.908 -- 100 N 0.792 102 1 H 0.916 -- 100 N 0.795 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.979 -1.621 8.474 full: 6.856 -1.445 8.630 28.256 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -195.377 82.373 -1.073 -47.136 41.364 196.450 q+dip: -195.083 86.053 4.529 -48.540 44.193 190.554 full: -192.716 83.450 -0.109 -55.192 47.322 192.824 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 827.8303572 center of mass at/Å : -5.5151119 2.6512925 3.0145928 moments of inertia/u·Å² : 0.6139298E+04 0.1080992E+05 0.1289283E+05 rotational constants/cm⁻¹ : 0.2745857E-02 0.1559460E-02 0.1307520E-02 * 107 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9342576 2 42 Mo 3 7 N 1.9290505 3 7 N 4 6 C 1.4490052 4 6 C 5 6 C 1.5262960 5 6 C 6 7 N 1.4688759 6 7 N 7 6 C 1.4685279 1 7 N 8 6 C 1.4540362 7 6 C 8 6 C 1.5251669 6 7 N 9 6 C 1.4637722 9 6 C 10 6 C 1.5242104 2 42 Mo 11 7 N 1.9866923 (max) 10 6 C 11 7 N 1.4608087 8 6 C 12 1 H 1.0981247 8 6 C 13 1 H 1.1035486 7 6 C 14 1 H 1.0951406 7 6 C 15 1 H 1.0982174 10 6 C 16 1 H 1.1002367 10 6 C 17 1 H 1.1046368 9 6 C 18 1 H 1.0944100 9 6 C 19 1 H 1.0985568 4 6 C 20 1 H 1.1007591 4 6 C 21 1 H 1.1031269 5 6 C 22 1 H 1.0944466 5 6 C 23 1 H 1.0978039 1 7 N 24 6 C 1.4503585 25 6 C 26 6 C 1.5262553 26 6 C 27 8 O 1.4247656 27 8 O 28 6 C 1.3465404 28 6 C 29 6 C 1.3882669 29 6 C 30 6 C 1.3895878 30 6 C 31 7 N 1.3119882 31 7 N 32 6 C 1.3449748 32 6 C 33 6 C 1.4113654 33 6 C 34 6 C 1.3710879 34 6 C 35 6 C 1.3984198 35 6 C 36 7 N 1.3106198 28 6 C 37 6 C 1.4241976 32 6 C 37 6 C 1.4253533 36 7 N 37 6 C 1.3485894 11 7 N 38 6 C 1.4555037 38 6 C 39 6 C 1.5203424 39 6 C 40 6 C 1.5283118 40 6 C 41 8 O 1.4168605 41 8 O 42 6 C 1.3558624 42 6 C 43 6 C 1.3835848 43 6 C 44 6 C 1.3927541 44 6 C 45 7 N 1.3122298 45 7 N 46 6 C 1.3462202 46 6 C 47 6 C 1.4083651 47 6 C 48 6 C 1.3765317 48 6 C 49 6 C 1.3913926 49 6 C 50 7 N 1.3194718 42 6 C 51 6 C 1.4212230 46 6 C 51 6 C 1.4158070 50 7 N 51 6 C 1.3504163 3 7 N 52 6 C 1.4461641 53 6 C 54 6 C 1.5265787 54 6 C 55 8 O 1.4285827 55 8 O 56 6 C 1.3828038 56 6 C 57 6 C 1.3911245 57 6 C 58 6 C 1.3860674 58 6 C 59 7 N 1.3205279 59 7 N 60 6 C 1.3476388 60 6 C 61 6 C 1.4062550 61 6 C 62 6 C 1.3877913 62 6 C 63 6 C 1.3829662 63 6 C 64 7 N 1.3316115 56 6 C 65 6 C 1.4103008 60 6 C 65 6 C 1.4221604 64 7 N 65 6 C 1.3587950 24 6 C 66 1 H 1.1001697 24 6 C 67 1 H 1.0922368 25 6 C 68 1 H 1.0916215 25 6 C 69 1 H 1.0901364 26 6 C 70 1 H 1.0949446 26 6 C 71 1 H 1.0921588 29 6 C 72 1 H 1.0784542 30 6 C 73 1 H 1.0823914 33 6 C 74 1 H 1.0787944 34 6 C 75 1 H 1.0783151 35 6 C 76 1 H 1.0826143 38 6 C 77 1 H 1.1038422 38 6 C 78 1 H 1.1030249 39 6 C 79 1 H 1.0910203 39 6 C 80 1 H 1.0917995 40 6 C 81 1 H 1.0990244 40 6 C 82 1 H 1.0950268 43 6 C 83 1 H 1.0776497 44 6 C 84 1 H 1.0825363 47 6 C 85 1 H 1.0782254 48 6 C 86 1 H 1.0784941 49 6 C 87 1 H 1.0843495 52 6 C 88 1 H 1.0998171 52 6 C 89 1 H 1.0925542 53 6 C 90 1 H 1.0981028 53 6 C 91 1 H 1.0900269 54 6 C 92 1 H 1.1000448 54 6 C 93 1 H 1.0951698 57 6 C 94 1 H 1.0787512 58 6 C 95 1 H 1.0824033 61 6 C 96 1 H 1.0780980 62 6 C 97 1 H 1.0789740 63 6 C 98 1 H 1.0832691 2 42 Mo 99 7 N 1.7350506 99 7 N 100 7 N 1.2905341 100 7 N 101 1 H 1.0315826 100 7 N 102 1 H 1.0275598 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0914011 1.1046368 1.0776497 6 C 6 C 28 1.4307773 1.5283118 1.3710879 1 H 7 N 2 1.0295712 1.0315826 1.0275598 6 C 7 N 21 1.3866731 1.4688759 1.3106198 7 N 7 N 1 1.2905341 1.2905341 1.2905341 6 C 8 O 6 1.3925692 1.4285827 1.3465404 7 N 42 Mo 4 1.8962628 1.9866923 1.7350506 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 9.40 20.04 24.79 27.08 36.92 41.24 eigval : 45.35 49.88 55.79 62.61 63.66 67.14 eigval : 72.55 77.18 81.67 95.06 101.26 105.94 eigval : 111.90 115.74 130.28 131.06 133.19 138.87 eigval : 151.34 162.93 165.33 171.73 178.40 184.89 eigval : 187.67 193.52 197.38 209.78 214.98 223.11 eigval : 235.02 236.51 242.40 249.73 251.58 259.52 eigval : 265.98 272.66 285.50 297.27 299.13 304.23 eigval : 307.74 325.28 353.26 360.59 376.48 382.12 eigval : 385.32 390.33 391.40 395.33 411.19 418.10 eigval : 423.80 428.17 434.96 445.11 445.98 448.56 eigval : 455.95 461.72 464.00 484.79 487.34 493.71 eigval : 496.03 507.78 515.19 528.34 537.27 542.55 eigval : 547.79 551.10 559.01 563.81 566.68 570.31 eigval : 573.37 577.85 590.73 601.85 604.45 606.40 eigval : 612.88 622.51 685.47 714.34 716.93 725.38 eigval : 730.52 732.73 741.66 763.42 776.88 784.38 eigval : 789.83 797.73 800.22 806.95 808.81 810.85 eigval : 811.55 812.26 830.54 837.15 841.45 858.82 eigval : 862.78 867.95 872.92 881.24 882.04 882.35 eigval : 884.03 888.20 890.52 891.62 893.95 902.75 eigval : 905.27 906.76 910.19 910.50 930.72 938.28 eigval : 954.91 979.59 984.56 991.74 1000.40 1027.89 eigval : 1032.43 1036.47 1040.24 1044.13 1052.60 1060.73 eigval : 1062.45 1066.83 1067.75 1076.01 1080.72 1083.97 eigval : 1085.40 1087.52 1091.57 1095.20 1101.09 1105.93 eigval : 1107.44 1112.80 1114.35 1118.24 1122.17 1123.20 eigval : 1127.36 1132.36 1136.69 1137.07 1138.90 1144.73 eigval : 1146.87 1149.14 1177.48 1187.00 1187.60 1195.87 eigval : 1201.12 1205.77 1211.15 1214.76 1216.55 1218.35 eigval : 1219.02 1223.26 1225.46 1232.70 1233.55 1235.32 eigval : 1239.81 1242.20 1246.71 1248.81 1256.99 1257.91 eigval : 1261.61 1266.53 1291.14 1296.31 1306.94 1309.04 eigval : 1313.73 1318.43 1320.05 1321.27 1322.16 1324.88 eigval : 1327.95 1329.80 1333.25 1336.45 1337.99 1338.76 eigval : 1340.69 1342.49 1347.46 1349.68 1352.38 1357.15 eigval : 1358.16 1372.23 1372.67 1375.02 1384.78 1392.76 eigval : 1416.37 1426.62 1428.15 1432.59 1436.47 1437.71 eigval : 1441.85 1442.17 1443.83 1446.28 1449.05 1455.52 eigval : 1457.99 1462.18 1463.99 1475.87 1476.75 1483.52 eigval : 1486.17 1494.34 1494.88 1495.10 1505.87 1517.89 eigval : 1520.57 1525.16 1529.74 1533.93 1554.65 1558.15 eigval : 1567.84 2802.92 2809.52 2819.86 2820.94 2841.34 eigval : 2863.87 2864.83 2871.88 2873.89 2877.57 2881.70 eigval : 2901.71 2902.52 2903.42 2907.10 2910.34 2925.26 eigval : 2932.98 2934.66 2947.97 2954.74 2956.29 2970.54 eigval : 2973.15 2982.35 2985.86 2986.46 2992.94 3002.91 eigval : 3005.65 3011.49 3025.34 3038.65 3050.44 3050.81 eigval : 3052.75 3053.75 3056.04 3087.32 3092.07 3092.43 eigval : 3094.96 3101.68 3103.67 3104.07 3106.05 3107.03 reduced masses (amu) 1: 16.15 2: 16.10 3: 24.52 4: 17.38 5: 18.96 6: 19.57 7: 11.86 8: 13.25 9: 13.59 10: 12.32 11: 12.33 12: 13.64 13: 13.82 14: 11.25 15: 14.27 16: 11.93 17: 12.53 18: 15.00 19: 14.11 20: 13.98 21: 19.42 22: 15.83 23: 14.05 24: 14.17 25: 13.06 26: 15.37 27: 10.33 28: 10.56 29: 17.21 30: 12.51 31: 14.77 32: 10.64 33: 11.55 34: 14.52 35: 10.92 36: 13.54 37: 12.34 38: 12.93 39: 12.15 40: 12.62 41: 17.41 42: 14.76 43: 11.47 44: 10.72 45: 9.99 46: 20.80 47: 15.48 48: 9.92 49: 18.25 50: 18.02 51: 13.00 52: 12.17 53: 14.64 54: 21.73 55: 11.54 56: 12.14 57: 11.94 58: 10.79 59: 10.41 60: 11.28 61: 12.77 62: 10.48 63: 10.85 64: 9.98 65: 11.51 66: 9.61 67: 10.63 68: 16.74 69: 9.77 70: 10.93 71: 12.62 72: 11.33 73: 12.54 74: 11.67 75: 10.88 76: 14.79 77: 13.73 78: 19.90 79: 11.62 80: 11.52 81: 11.73 82: 12.90 83: 14.42 84: 12.11 85: 10.98 86: 12.11 87: 11.14 88: 11.51 89: 6.87 90: 11.79 91: 8.93 92: 9.04 93: 10.78 94: 10.87 95: 10.46 96: 10.51 97: 10.93 98: 9.74 99: 31.56 100: 11.63 101: 11.23 102: 11.76 103: 11.92 104: 11.72 105: 12.00 106: 4.26 107: 3.98 108: 4.06 109: 5.50 110: 6.13 111: 6.09 112: 3.60 113: 6.10 114: 10.94 115: 10.77 116: 8.52 117: 3.52 118: 7.33 119: 4.57 120: 3.98 121: 5.96 122: 6.11 123: 10.82 124: 3.56 125: 9.45 126: 5.15 127: 10.48 128: 3.79 129: 3.81 130: 7.49 131: 4.02 132: 3.84 133: 3.71 134: 6.74 135: 4.43 136: 6.37 137: 9.70 138: 8.29 139: 8.59 140: 8.60 141: 8.40 142: 8.10 143: 10.22 144: 8.39 145: 7.55 146: 9.32 147: 9.82 148: 8.43 149: 4.58 150: 7.87 151: 7.96 152: 8.43 153: 9.23 154: 8.29 155: 9.43 156: 8.51 157: 8.42 158: 8.36 159: 6.04 160: 6.94 161: 8.04 162: 8.30 163: 7.59 164: 7.90 165: 8.16 166: 9.25 167: 8.59 168: 6.38 169: 7.87 170: 4.04 171: 7.11 172: 4.44 173: 8.77 174: 5.06 175: 8.21 176: 8.38 177: 3.91 178: 3.57 179: 4.04 180: 3.54 181: 5.36 182: 3.99 183: 4.88 184: 4.02 185: 5.11 186: 5.42 187: 4.55 188: 4.56 189: 5.42 190: 4.48 191: 4.85 192: 6.59 193: 5.65 194: 4.93 195: 5.83 196: 6.67 197: 4.32 198: 3.25 199: 7.87 200: 3.17 201: 10.13 202: 3.64 203: 5.33 204: 4.60 205: 11.26 206: 4.46 207: 9.60 208: 7.15 209: 5.43 210: 5.24 211: 4.54 212: 5.35 213: 5.98 214: 7.81 215: 8.26 216: 5.89 217: 4.56 218: 4.10 219: 4.24 220: 8.84 221: 6.48 222: 6.20 223: 7.88 224: 9.06 225: 8.27 226: 5.79 227: 8.17 228: 8.10 229: 10.02 230: 1.98 231: 10.22 232: 2.27 233: 6.32 234: 4.57 235: 9.62 236: 3.02 237: 2.18 238: 3.21 239: 2.34 240: 2.09 241: 2.10 242: 1.94 243: 1.91 244: 10.63 245: 2.77 246: 11.04 247: 11.09 248: 1.96 249: 1.86 250: 2.03 251: 11.25 252: 11.61 253: 11.81 254: 11.57 255: 12.35 256: 12.70 257: 11.74 258: 11.80 259: 11.78 260: 1.82 261: 1.97 262: 1.84 263: 1.84 264: 1.43 265: 1.74 266: 1.79 267: 1.59 268: 1.66 269: 1.59 270: 1.76 271: 1.73 272: 1.65 273: 1.70 274: 1.74 275: 1.74 276: 1.68 277: 1.79 278: 1.65 279: 1.72 280: 1.72 281: 1.72 282: 1.71 283: 1.71 284: 1.80 285: 1.60 286: 1.76 287: 1.78 288: 1.76 289: 1.71 290: 2.02 291: 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272:517.47 273:508.91 274:106.92 275:308.40 276: 22.96 277:218.71 278:309.23 279: 11.06 280: 34.14 281:****** 282: 55.03 283:243.22 284: 19.07 285:214.95 286:524.15 287:****** 288:****** 289: 20.60 290:872.45 291:189.54 292:280.95 293: 84.85 294: 81.76 295: 44.05 296: 73.65 297:****** 298:219.25 299: 13.93 300:275.11 301: 41.13 302: 68.83 303:126.17 304: 2.46 305: 24.37 306: 78.78 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: 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0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 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 300 : : # 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 9.40 -2.42497 ( 0.12%) -1.55152 ( 99.88%) -1.55261 2 20.04 -1.97670 ( 2.52%) -1.32733 ( 97.48%) -1.34367 3 24.79 -1.85092 ( 5.70%) -1.26438 ( 94.30%) -1.29780 4 27.08 -1.79862 ( 7.92%) -1.23820 ( 92.08%) -1.28260 5 36.92 -1.61530 ( 22.92%) -1.14636 ( 77.08%) -1.25384 6 41.24 -1.54990 ( 31.65%) -1.11357 ( 68.35%) -1.25165 7 45.35 -1.49382 ( 40.37%) -1.08542 ( 59.63%) -1.25030 8 49.88 -1.43776 ( 49.75%) -1.05727 ( 50.25%) -1.24658 9 55.79 -1.37170 ( 60.79%) -1.02407 ( 39.21%) -1.23540 10 62.61 -1.30386 ( 71.09%) -0.98991 ( 28.91%) -1.21309 11 63.66 -1.29405 ( 72.44%) -0.98497 ( 27.56%) -1.20887 12 67.14 -1.26277 ( 76.48%) -0.96920 ( 23.52%) -1.19373 13 72.55 -1.21731 ( 81.60%) -0.94626 ( 18.40%) -1.16742 14 77.18 -1.18106 ( 85.02%) -0.92794 ( 14.98%) -1.14316 15 81.67 -1.14795 ( 87.68%) -0.91118 ( 12.32%) -1.11879 16 95.06 -1.05937 ( 92.89%) -0.86621 ( 7.11%) -1.04563 17 101.26 -1.02264 ( 94.39%) -0.84750 ( 5.61%) -1.01282 18 105.94 -0.99644 ( 95.27%) -0.83413 ( 4.73%) -0.98876 19 111.90 -0.96474 ( 96.17%) -0.81791 ( 3.83%) -0.95911 20 115.74 -0.94521 ( 96.63%) -0.80790 ( 3.37%) -0.94059 21 130.28 -0.87713 ( 97.88%) -0.77285 ( 2.12%) -0.87492 22 131.06 -0.87369 ( 97.93%) -0.77107 ( 2.07%) -0.87156 23 133.19 -0.86446 ( 98.05%) -0.76630 ( 1.95%) -0.86255 24 138.87 -0.84061 ( 98.35%) -0.75394 ( 1.65%) -0.83918 25 151.34 -0.79169 ( 98.82%) -0.72846 ( 1.18%) -0.79095 26 162.93 -0.74999 ( 99.12%) -0.70660 ( 0.88%) -0.74961 27 165.33 -0.74176 ( 99.17%) -0.70226 ( 0.83%) -0.74143 28 171.73 -0.72046 ( 99.29%) -0.69101 ( 0.71%) -0.72025 29 178.40 -0.69919 ( 99.39%) -0.67973 ( 0.61%) -0.69907 30 184.89 -0.67931 ( 99.47%) -0.66913 ( 0.53%) -0.67925 31 187.67 -0.67105 ( 99.50%) -0.66472 ( 0.50%) -0.67102 32 193.52 -0.65410 ( 99.56%) -0.65563 ( 0.44%) -0.65410 33 197.38 -0.64321 ( 99.59%) -0.64977 ( 0.41%) -0.64324 34 209.78 -0.60989 ( 99.68%) -0.63172 ( 0.32%) -0.60996 35 214.98 -0.59660 ( 99.71%) -0.62448 ( 0.29%) -0.59668 36 223.11 -0.57653 ( 99.75%) -0.61347 ( 0.25%) -0.57662 37 235.02 -0.54867 ( 99.80%) -0.59807 ( 0.20%) -0.54877 38 236.51 -0.54532 ( 99.80%) -0.59620 ( 0.20%) -0.54542 39 242.40 -0.53225 ( 99.82%) -0.58891 ( 0.18%) -0.53236 40 249.73 -0.51655 ( 99.84%) -0.58009 ( 0.16%) -0.51665 41 251.58 -0.51266 ( 99.84%) -0.57790 ( 0.16%) -0.51276 42 259.52 -0.49643 ( 99.86%) -0.56870 ( 0.14%) -0.49653 43 265.98 -0.48366 ( 99.88%) -0.56142 ( 0.12%) -0.48376 44 272.66 -0.47086 ( 99.89%) -0.55406 ( 0.11%) -0.47095 45 285.50 -0.44738 ( 99.91%) -0.54043 ( 0.09%) -0.44746 46 297.27 -0.42701 ( 99.92%) -0.52846 ( 0.08%) -0.42710 47 299.13 -0.42389 ( 99.92%) -0.52661 ( 0.08%) -0.42397 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.260E+22 29459.317 184.864 182.655 ROT 0.707E+08 888.752 2.981 38.897 INT 0.183E+30 30348.070 187.845 221.553 TR 0.230E+29 1481.254 4.968 45.997 TOT 31829.3237 192.8130 267.5502 1119.4302 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.507233E-01 0.859841E+00 0.127122E+00 0.732720E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -156.309842767692 Eh :: ::.................................................:: :: total energy -157.042562399612 Eh :: :: zero point energy 0.809118130721 Eh :: :: G(RRHO) w/o ZPVE -0.076398498802 Eh :: :: G(RRHO) contrib. 0.732719631919 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -157.042562399612 Eh | | TOTAL ENTHALPY -156.182721012960 Eh | | TOTAL FREE ENERGY -156.309842767692 Eh | | GRADIENT NORM 0.000230472635 Eh/α | | HOMO-LUMO GAP 0.141878669907 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:21.251 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 51.383 sec * cpu-time: 0 d, 0 h, 5 min, 26.813 sec * ratio c/w: 6.360 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.161 sec * cpu-time: 0 d, 0 h, 0 min, 0.963 sec * ratio c/w: 5.994 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.428 sec * cpu-time: 0 d, 0 h, 1 min, 28.894 sec * ratio c/w: 6.620 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 37.669 sec * cpu-time: 0 d, 0 h, 3 min, 56.252 sec * ratio c/w: 6.272 speedup