----------------------------------------------------------- | ===================== | | 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 09:45:58.875 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 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 240 : : # atomic orbitals 239 : : # shells 139 : : # electrons 247 : : 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 -134.7105510 -0.134711E+03 0.293E-05 0.16 0.0 T 2 -134.7105510 0.166921E-08 0.177E-04 0.16 59.7 T 3 -134.7105510 -0.135000E-08 0.826E-05 0.16 127.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6903217 -18.7846 ... ... ... ... 118 2.0000 -0.3763534 -10.2411 119 2.0000 -0.3756890 -10.2230 120 2.0000 -0.3653926 -9.9428 121 2.0000 -0.3639687 -9.9041 122 2.0000 -0.3468103 -9.4372 123 1.6821 -0.3027970 -8.2395 124 1.2531 -0.3012444 -8.1973 (HOMO) 125 0.0353 -0.2953293 -8.0363 (LUMO) 126 0.0196 -0.2947532 -8.0206 127 0.0098 -0.2940875 -8.0025 128 -0.2620474 -7.1307 129 -0.2606224 -7.0919 ... ... ... 239 1.9233806 52.3379 ------------------------------------------------------------- HL-Gap 0.0059151 Eh 0.1610 eV Fermi-level -0.3002597 Eh -8.1705 eV SCC (total) 0 d, 0 h, 0 min, 0.105 sec SCC setup ... 0 min, 0.002 sec ( 1.960%) Dispersion ... 0 min, 0.001 sec ( 1.396%) classical contributions ... 0 min, 0.000 sec ( 0.189%) integral evaluation ... 0 min, 0.011 sec ( 10.011%) iterations ... 0 min, 0.053 sec ( 50.515%) molecular gradient ... 0 min, 0.037 sec ( 34.933%) printout ... 0 min, 0.001 sec ( 0.971%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.893358907183 Eh :: :: total w/o Gsasa/hb -132.852750565132 Eh :: :: gradient norm 0.085337996566 Eh/a0 :: :: HOMO-LUMO gap 0.160957415487 eV :: ::.................................................:: :: SCC energy -134.710551015113 Eh :: :: -> isotropic ES 0.151804143720 Eh :: :: -> anisotropic ES 0.019167665968 Eh :: :: -> anisotropic XC 0.099738506323 Eh :: :: -> dispersion -0.136394204166 Eh :: :: -> Gsolv -0.073209441731 Eh :: :: -> Gelec -0.032601099680 Eh :: :: -> Gsasa -0.045132221922 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.808811703465 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 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : 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 9.9293354485511763E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010046 0.010148 0.010216 0.010297 0.010432 0.010508 0.010575 0.010841 0.011063 0.011182 0.011663 Highest eigenvalues 2.040343 2.042863 2.063193 2.118728 2.119542 2.130083 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -134.7105510 -0.134711E+03 0.210E-05 0.16 0.0 T 2 -134.7105510 0.312269E-09 0.129E-04 0.16 81.9 T 3 -134.7105510 -0.180165E-09 0.475E-05 0.16 221.8 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.037 sec * total energy : -132.8933589 Eh change -0.2025615E-09 Eh gradient norm : 0.0853366 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3858133 α lambda -0.1909452E-01 maximum displ.: 0.1138193 α in ANC's #54, #21, #139, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -134.8124580 -0.134812E+03 0.326E-01 0.19 0.0 T 2 -134.0976847 0.714773E+00 0.319E+00 0.05 1.0 T 3 -134.8121346 -0.714450E+00 0.899E-01 0.17 1.0 T 4 -134.8148644 -0.272982E-02 0.183E-01 0.19 1.0 T 5 -134.8101315 0.473290E-02 0.444E-01 0.20 1.0 T 6 -134.8126191 -0.248760E-02 0.224E-01 0.18 1.0 T 7 -134.8154573 -0.283813E-02 0.841E-02 0.18 1.0 T 8 -134.8157849 -0.327600E-03 0.524E-02 0.17 1.0 T 9 -134.8157650 0.198316E-04 0.331E-02 0.17 1.0 T 10 -134.8157941 -0.291103E-04 0.222E-02 0.17 1.0 T 11 -134.8158116 -0.174250E-04 0.128E-02 0.17 1.0 T 12 -134.8158054 0.617830E-05 0.151E-02 0.17 1.0 T 13 -134.8158095 -0.412044E-05 0.126E-02 0.17 1.0 T 14 -134.8158174 -0.784678E-05 0.657E-03 0.17 1.6 T 15 -134.8158180 -0.642597E-06 0.450E-03 0.17 2.3 T 16 -134.8158193 -0.126219E-05 0.941E-04 0.17 11.2 T 17 -134.8158193 -0.476805E-07 0.482E-04 0.17 21.9 T 18 -134.8158193 -0.487222E-08 0.168E-04 0.17 62.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.036 sec * total energy : -132.9064817 Eh change -0.1312282E-01 Eh gradient norm : 0.0319024 Eh/α predicted -0.1097073E-01 ( -16.40%) displ. norm : 0.4664758 α lambda -0.6754024E-02 maximum displ.: 0.1832946 α in ANC's #21, #54, #13, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -134.8550082 -0.134855E+03 0.566E-01 0.13 0.0 T 2 -134.7485059 0.106502E+00 0.194E+00 0.85 1.0 T 3 -134.8326296 -0.841236E-01 0.806E-01 0.33 1.0 T 4 -134.8550243 -0.223948E-01 0.586E-01 0.23 1.0 T 5 -134.8714412 -0.164168E-01 0.685E-02 0.18 1.0 T 6 -134.8709952 0.445973E-03 0.123E-01 0.18 1.0 T 7 -134.8677824 0.321278E-02 0.236E-01 0.15 1.0 T 8 -134.8713554 -0.357305E-02 0.488E-02 0.18 1.0 T 9 -134.8714137 -0.582586E-04 0.463E-02 0.18 1.0 T 10 -134.8714633 -0.496228E-04 0.357E-02 0.18 1.0 T 11 -134.8715316 -0.682732E-04 0.755E-03 0.18 1.4 T 12 -134.8715352 -0.355595E-05 0.383E-03 0.18 2.8 T 13 -134.8715331 0.205946E-05 0.683E-03 0.18 1.5 T 14 -134.8715355 -0.238157E-05 0.282E-03 0.18 3.7 T 15 -134.8715359 -0.409074E-06 0.686E-04 0.18 15.4 T 16 -134.8715359 -0.247881E-07 0.157E-04 0.18 67.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.037 sec * total energy : -132.9109917 Eh change -0.4509946E-02 Eh gradient norm : 0.0116038 Eh/α predicted -0.4118161E-02 ( -8.69%) displ. norm : 0.5268254 α lambda -0.3290517E-02 maximum displ.: 0.2007935 α in ANC's #21, #13, #16, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -134.8678410 -0.134868E+03 0.504E-01 0.15 0.0 T 2 -134.7577138 0.110127E+00 0.169E+00 0.85 1.0 T 3 -134.8472477 -0.895339E-01 0.784E-01 0.32 1.0 T 4 -134.8731183 -0.258707E-01 0.457E-01 0.22 1.0 T 5 -134.8838819 -0.107635E-01 0.785E-02 0.18 1.0 T 6 -134.8834847 0.397158E-03 0.861E-02 0.19 1.0 T 7 -134.8839360 -0.451276E-03 0.790E-02 0.18 1.0 T 8 -134.8841502 -0.214234E-03 0.238E-02 0.19 1.0 T 9 -134.8839814 0.168817E-03 0.596E-02 0.18 1.0 T 10 -134.8841344 -0.152939E-03 0.219E-02 0.19 1.0 T 11 -134.8841613 -0.269258E-04 0.911E-03 0.18 1.2 T 12 -134.8841652 -0.392382E-05 0.169E-03 0.19 6.2 T 13 -134.8841647 0.533989E-06 0.359E-03 0.19 2.9 T 14 -134.8841653 -0.576523E-06 0.146E-03 0.19 7.2 T 15 -134.8841654 -0.137406E-06 0.461E-04 0.19 22.9 T 16 -134.8841654 0.126413E-07 0.667E-04 0.19 15.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.037 sec * total energy : -132.9136386 Eh change -0.2646918E-02 Eh gradient norm : 0.0138543 Eh/α predicted -0.2101920E-02 ( -20.59%) displ. norm : 0.6839873 α lambda -0.3274671E-02 maximum displ.: 0.2732752 α in ANC's #13, #21, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -134.8277173 -0.134828E+03 0.860E-01 0.14 0.0 T 2 -134.6151631 0.212554E+00 0.246E+00 1.42 1.0 T 3 -134.8017216 -0.186559E+00 0.101E+00 0.54 1.0 T 4 -134.8706021 -0.688804E-01 0.513E-01 0.21 1.0 T 5 -134.8782034 -0.760132E-02 0.228E-01 0.20 1.0 T 6 -134.8807566 -0.255319E-02 0.852E-02 0.21 1.0 T 7 -134.8803305 0.426095E-03 0.129E-01 0.18 1.0 T 8 -134.8809915 -0.661064E-03 0.892E-02 0.20 1.0 T 9 -134.8811093 -0.117752E-03 0.419E-02 0.19 1.0 T 10 -134.8811655 -0.562353E-04 0.178E-02 0.20 1.0 T 11 -134.8811359 0.295890E-04 0.278E-02 0.19 1.0 T 12 -134.8811741 -0.381353E-04 0.368E-03 0.19 2.9 T 13 -134.8811737 0.392862E-06 0.599E-03 0.19 1.8 T 14 -134.8811754 -0.169060E-05 0.145E-03 0.19 7.3 T 15 -134.8811754 -0.401230E-07 0.948E-04 0.19 11.1 T 16 -134.8811755 -0.672314E-07 0.536E-04 0.19 19.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.036 sec * total energy : -132.9162676 Eh change -0.2629006E-02 Eh gradient norm : 0.0135581 Eh/α predicted -0.2403476E-02 ( -8.58%) displ. norm : 0.6685205 α lambda -0.2519102E-02 maximum displ.: 0.3144294 α in ANC's #13, #11, #21, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -134.8464322 -0.134846E+03 0.622E-01 0.17 0.0 T 2 -134.6826370 0.163795E+00 0.201E+00 1.08 1.0 T 3 -134.8159053 -0.133268E+00 0.859E-01 0.37 1.0 T 4 -134.8720227 -0.561175E-01 0.249E-01 0.18 1.0 T 5 -134.8729843 -0.961614E-03 0.802E-02 0.20 1.0 T 6 -134.8728203 0.164018E-03 0.815E-02 0.21 1.0 T 7 -134.8726237 0.196581E-03 0.113E-01 0.20 1.0 T 8 -134.8731779 -0.554113E-03 0.363E-02 0.20 1.0 T 9 -134.8731373 0.405916E-04 0.382E-02 0.21 1.0 T 10 -134.8732151 -0.778485E-04 0.174E-02 0.20 1.0 T 11 -134.8732270 -0.118946E-04 0.729E-03 0.20 1.4 T 12 -134.8732290 -0.197235E-05 0.272E-03 0.20 3.9 T 13 -134.8732276 0.133363E-05 0.517E-03 0.20 2.0 T 14 -134.8732293 -0.162488E-05 0.483E-04 0.20 21.8 T 15 -134.8732293 -0.187910E-08 0.463E-04 0.20 22.8 T 16 -134.8732293 -0.254832E-08 0.290E-04 0.20 36.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.038 sec * total energy : -132.9182898 Eh change -0.2022240E-02 Eh gradient norm : 0.0109995 Eh/α predicted -0.1822476E-02 ( -9.88%) displ. norm : 0.6245957 α lambda -0.1925312E-02 maximum displ.: 0.3140521 α in ANC's #13, #11, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -134.8567217 -0.134857E+03 0.438E-01 0.18 0.0 T 2 -134.7266747 0.130047E+00 0.168E+00 0.78 1.0 T 3 -134.8398077 -0.113133E+00 0.607E-01 0.28 1.0 T 4 -134.8672106 -0.274030E-01 0.258E-01 0.20 1.0 T 5 -134.8678895 -0.678836E-03 0.153E-01 0.20 1.0 T 6 -134.8684715 -0.582077E-03 0.116E-01 0.21 1.0 T 7 -134.8693563 -0.884722E-03 0.302E-02 0.21 1.0 T 8 -134.8693465 0.973789E-05 0.237E-02 0.21 1.0 T 9 -134.8692891 0.574204E-04 0.359E-02 0.21 1.0 T 10 -134.8693413 -0.521731E-04 0.226E-02 0.21 1.0 T 11 -134.8693755 -0.342017E-04 0.293E-03 0.21 3.6 T 12 -134.8693754 0.688811E-07 0.299E-03 0.21 3.5 T 13 -134.8693760 -0.581478E-06 0.179E-03 0.21 5.9 T 14 -134.8693761 -0.166717E-06 0.710E-04 0.21 14.9 T 15 -134.8693762 -0.616913E-08 0.507E-04 0.21 20.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.036 sec * total energy : -132.9197885 Eh change -0.1498678E-02 Eh gradient norm : 0.0087848 Eh/α predicted -0.1338213E-02 ( -10.71%) displ. norm : 0.5550086 α lambda -0.1262867E-02 maximum displ.: 0.2770090 α in ANC's #13, #11, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -134.8677200 -0.134868E+03 0.251E-01 0.19 0.0 T 2 -134.7825772 0.851428E-01 0.126E+00 0.47 1.0 T 3 -134.8664604 -0.838832E-01 0.251E-01 0.24 1.0 T 4 -134.8708190 -0.435855E-02 0.182E-01 0.21 1.0 T 5 -134.8710869 -0.267922E-03 0.101E-01 0.20 1.0 T 6 -134.8711719 -0.850349E-04 0.111E-01 0.21 1.0 T 7 -134.8716624 -0.490456E-03 0.343E-02 0.22 1.0 T 8 -134.8716707 -0.830480E-05 0.190E-02 0.22 1.0 T 9 -134.8716875 -0.168410E-04 0.674E-03 0.22 1.6 T 10 -134.8716781 0.940044E-05 0.128E-02 0.22 1.0 T 11 -134.8716890 -0.108455E-04 0.180E-03 0.22 5.9 T 12 -134.8716891 -0.109308E-06 0.751E-04 0.21 14.0 T 13 -134.8716891 -0.205140E-07 0.436E-04 0.22 24.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.037 sec * total energy : -132.9207548 Eh change -0.9662746E-03 Eh gradient norm : 0.0074568 Eh/α predicted -0.8259606E-03 ( -14.52%) displ. norm : 0.4810433 α lambda -0.8330165E-03 maximum displ.: 0.2197810 α in ANC's #13, #11, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -134.8755867 -0.134876E+03 0.151E-01 0.19 0.0 T 2 -134.8339263 0.416604E-01 0.870E-01 0.32 1.0 T 3 -134.8757290 -0.418028E-01 0.142E-01 0.23 1.0 T 4 -134.8764141 -0.685047E-03 0.122E-01 0.22 1.0 T 5 -134.8759759 0.438230E-03 0.108E-01 0.19 1.0 T 6 -134.8766701 -0.694275E-03 0.859E-02 0.21 1.0 T 7 -134.8766062 0.639488E-04 0.396E-02 0.22 1.0 T 8 -134.8766961 -0.899458E-04 0.213E-02 0.22 1.0 T 9 -134.8767244 -0.282311E-04 0.646E-03 0.21 1.6 T 10 -134.8767261 -0.169942E-05 0.466E-03 0.22 2.3 T 11 -134.8767265 -0.397064E-06 0.307E-03 0.22 3.4 T 12 -134.8767269 -0.468510E-06 0.127E-03 0.21 8.3 T 13 -134.8767270 -0.899053E-07 0.639E-04 0.21 16.5 T 14 -134.8767270 -0.218808E-07 0.191E-04 0.21 55.2 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.037 sec * total energy : -132.9213717 Eh change -0.6169484E-03 Eh gradient norm : 0.0057397 Eh/α predicted -0.5128898E-03 ( -16.87%) displ. norm : 0.4055233 α lambda -0.5174131E-03 maximum displ.: 0.1563955 α in ANC's #11, #13, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -134.8800774 -0.134880E+03 0.102E-01 0.20 0.0 T 2 -134.8663441 0.137333E-01 0.510E-01 0.26 1.0 T 3 -134.8796911 -0.133470E-01 0.133E-01 0.23 1.0 T 4 -134.8799597 -0.268581E-03 0.112E-01 0.21 1.0 T 5 -134.8800820 -0.122332E-03 0.723E-02 0.20 1.0 T 6 -134.8801645 -0.824672E-04 0.947E-02 0.22 1.0 T 7 -134.8802638 -0.993673E-04 0.397E-02 0.21 1.0 T 8 -134.8803643 -0.100450E-03 0.134E-02 0.22 1.0 T 9 -134.8803735 -0.924727E-05 0.496E-03 0.21 2.1 T 10 -134.8803750 -0.148374E-05 0.259E-03 0.21 4.1 T 11 -134.8803751 -0.101322E-06 0.205E-03 0.21 5.1 T 12 -134.8803753 -0.215959E-06 0.646E-04 0.21 16.3 T 13 -134.8803754 -0.252272E-07 0.345E-04 0.21 30.6 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.036 sec * total energy : -132.9217603 Eh change -0.3885165E-03 Eh gradient norm : 0.0049206 Eh/α predicted -0.3012531E-03 ( -22.46%) displ. norm : 0.3782395 α lambda -0.3913077E-03 maximum displ.: 0.1414389 α in ANC's #1, #4, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -134.8813752 -0.134881E+03 0.932E-02 0.20 0.0 T 2 -134.8733862 0.798905E-02 0.410E-01 0.25 1.0 T 3 -134.8806119 -0.722572E-02 0.148E-01 0.22 1.0 T 4 -134.8811175 -0.505589E-03 0.103E-01 0.22 1.0 T 5 -134.8812608 -0.143347E-03 0.817E-02 0.20 1.0 T 6 -134.8812436 0.171678E-04 0.758E-02 0.21 1.0 T 7 -134.8814520 -0.208365E-03 0.347E-02 0.21 1.0 T 8 -134.8815179 -0.659264E-04 0.133E-02 0.21 1.0 T 9 -134.8815292 -0.112563E-04 0.354E-03 0.21 3.0 T 10 -134.8815298 -0.607656E-06 0.151E-03 0.21 7.0 T 11 -134.8815298 -0.385936E-07 0.175E-03 0.21 6.0 T 12 -134.8815300 -0.135513E-06 0.431E-04 0.21 24.5 T 13 -134.8815300 -0.927855E-08 0.253E-04 0.21 41.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.036 sec * total energy : -132.9220536 Eh change -0.2933736E-03 Eh gradient norm : 0.0049715 Eh/α predicted -0.2236493E-03 ( -23.77%) displ. norm : 0.3579552 α lambda -0.3015911E-03 maximum displ.: 0.1454269 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -134.8801656 -0.134880E+03 0.955E-02 0.21 0.0 T 2 -134.8702175 0.994818E-02 0.454E-01 0.25 1.0 T 3 -134.8794372 -0.921977E-02 0.152E-01 0.21 1.0 T 4 -134.8800722 -0.634937E-03 0.824E-02 0.21 1.0 T 5 -134.8799320 0.140168E-03 0.101E-01 0.20 1.0 T 6 -134.8800576 -0.125587E-03 0.598E-02 0.21 1.0 T 7 -134.8803224 -0.264816E-03 0.899E-03 0.21 1.2 T 8 -134.8803255 -0.308823E-05 0.575E-03 0.21 1.8 T 9 -134.8803268 -0.135463E-05 0.227E-03 0.21 4.6 T 10 -134.8803269 -0.105626E-06 0.132E-03 0.21 8.0 T 11 -134.8803270 -0.516565E-07 0.138E-03 0.21 7.7 T 12 -134.8803270 -0.464596E-07 0.533E-04 0.21 19.8 T 13 -134.8803271 -0.191638E-07 0.151E-04 0.21 69.7 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.036 sec * total energy : -132.9222759 Eh change -0.2223033E-03 Eh gradient norm : 0.0046446 Eh/α predicted -0.1701176E-03 ( -23.48%) displ. norm : 0.3287201 α lambda -0.2303855E-03 maximum displ.: 0.1438535 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -134.8784038 -0.134878E+03 0.939E-02 0.21 0.0 T 2 -134.8621525 0.162513E-01 0.554E-01 0.26 1.0 T 3 -134.8785493 -0.163968E-01 0.854E-02 0.21 1.0 T 4 -134.8785725 -0.232324E-04 0.698E-02 0.21 1.0 T 5 -134.8783367 0.235783E-03 0.875E-02 0.20 1.0 T 6 -134.8785681 -0.231339E-03 0.413E-02 0.21 1.0 T 7 -134.8786575 -0.894484E-04 0.166E-02 0.21 1.0 T 8 -134.8786610 -0.349941E-05 0.942E-03 0.21 1.1 T 9 -134.8786676 -0.662639E-05 0.159E-03 0.21 6.6 T 10 -134.8786677 -0.477341E-07 0.658E-04 0.21 16.0 T 11 -134.8786677 -0.466420E-08 0.738E-04 0.21 14.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.037 sec * total energy : -132.9224449 Eh change -0.1689468E-03 Eh gradient norm : 0.0042195 Eh/α predicted -0.1276412E-03 ( -24.45%) displ. norm : 0.3256377 α lambda -0.1937114E-03 maximum displ.: 0.1510447 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -134.8767993 -0.134877E+03 0.996E-02 0.21 0.0 T 2 -134.8575355 0.192639E-01 0.605E-01 0.26 1.0 T 3 -134.8770184 -0.194829E-01 0.812E-02 0.21 1.0 T 4 -134.8770608 -0.423688E-04 0.697E-02 0.21 1.0 T 5 -134.8766210 0.439783E-03 0.901E-02 0.20 1.0 T 6 -134.8771055 -0.484494E-03 0.175E-02 0.21 1.0 T 7 -134.8771176 -0.121093E-04 0.969E-03 0.21 1.1 T 8 -134.8771169 0.745715E-06 0.631E-03 0.21 1.7 T 9 -134.8771190 -0.214545E-05 0.181E-03 0.21 5.8 T 10 -134.8771192 -0.162696E-06 0.820E-04 0.21 12.9 T 11 -134.8771191 0.415072E-07 0.122E-03 0.21 8.7 T 12 -134.8771192 -0.762026E-07 0.547E-04 0.21 19.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -132.9225879 Eh change -0.1430174E-03 Eh gradient norm : 0.0036721 Eh/α predicted -0.1071306E-03 ( -25.09%) displ. norm : 0.3144402 α lambda -0.1695589E-03 maximum displ.: 0.1530956 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -134.8767099 -0.134877E+03 0.959E-02 0.21 0.0 T 2 -134.8575228 0.191872E-01 0.588E-01 0.26 1.0 T 3 -134.8769628 -0.194401E-01 0.816E-02 0.21 1.0 T 4 -134.8770182 -0.553432E-04 0.566E-02 0.21 1.0 T 5 -134.8766989 0.319224E-03 0.818E-02 0.21 1.0 T 6 -134.8770135 -0.314515E-03 0.335E-02 0.21 1.0 T 7 -134.8770271 -0.136563E-04 0.973E-03 0.21 1.1 T 8 -134.8770282 -0.103855E-05 0.657E-03 0.21 1.6 T 9 -134.8770314 -0.329126E-05 0.142E-03 0.21 7.4 T 10 -134.8770316 -0.171596E-06 0.435E-04 0.21 24.2 T 11 -134.8770316 0.185334E-07 0.558E-04 0.21 18.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.037 sec * total energy : -132.9227168 Eh change -0.1289329E-03 Eh gradient norm : 0.0037577 Eh/α predicted -0.9316660E-04 ( -27.74%) displ. norm : 0.3120418 α lambda -0.1561657E-03 maximum displ.: 0.1572472 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -134.8778196 -0.134878E+03 0.764E-02 0.21 0.0 T 2 -134.8700458 0.777382E-02 0.380E-01 0.24 1.0 T 3 -134.8775272 -0.748147E-02 0.102E-01 0.21 1.0 T 4 -134.8779209 -0.393714E-03 0.587E-02 0.21 1.0 T 5 -134.8778618 0.591152E-04 0.585E-02 0.21 1.0 T 6 -134.8779352 -0.733969E-04 0.180E-02 0.21 1.0 T 7 -134.8779377 -0.245746E-05 0.456E-03 0.21 2.3 T 8 -134.8779381 -0.438851E-06 0.239E-03 0.21 4.4 T 9 -134.8779383 -0.167233E-06 0.149E-03 0.21 7.1 T 10 -134.8779384 -0.105766E-06 0.255E-04 0.21 41.4 T 11 -134.8779384 0.980759E-08 0.371E-04 0.21 28.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.037 sec * total energy : -132.9228336 Eh change -0.1167804E-03 Eh gradient norm : 0.0041372 Eh/α predicted -0.8568698E-04 ( -26.63%) displ. norm : 0.2793045 α lambda -0.1257139E-03 maximum displ.: 0.1464120 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -134.8791249 -0.134879E+03 0.599E-02 0.21 0.0 T 2 -134.8775281 0.159687E-02 0.198E-01 0.22 1.0 T 3 -134.8782554 -0.727296E-03 0.124E-01 0.20 1.0 T 4 -134.8791270 -0.871610E-03 0.464E-02 0.21 1.0 T 5 -134.8791074 0.195775E-04 0.477E-02 0.21 1.0 T 6 -134.8791511 -0.436546E-04 0.185E-02 0.21 1.0 T 7 -134.8791583 -0.724267E-05 0.561E-03 0.21 1.9 T 8 -134.8791588 -0.462866E-06 0.189E-03 0.21 5.6 T 9 -134.8791587 0.185904E-07 0.193E-03 0.21 5.4 T 10 -134.8791589 -0.112186E-06 0.526E-04 0.21 20.1 T 11 -134.8791589 0.103904E-08 0.371E-04 0.21 28.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.037 sec * total energy : -132.9229266 Eh change -0.9301305E-04 Eh gradient norm : 0.0035814 Eh/α predicted -0.6776235E-04 ( -27.15%) displ. norm : 0.2587545 α lambda -0.9984461E-04 maximum displ.: 0.1408193 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -134.8796031 -0.134880E+03 0.463E-02 0.21 0.0 T 2 -134.8789652 0.637986E-03 0.123E-01 0.21 1.0 T 3 -134.8792883 -0.323125E-03 0.809E-02 0.21 1.0 T 4 -134.8794524 -0.164104E-03 0.660E-02 0.20 1.0 T 5 -134.8793585 0.938331E-04 0.559E-02 0.21 1.0 T 6 -134.8796224 -0.263806E-03 0.129E-02 0.21 1.0 T 7 -134.8796227 -0.325334E-06 0.776E-03 0.21 1.4 T 8 -134.8796241 -0.138776E-05 0.204E-03 0.21 5.2 T 9 -134.8796241 -0.286242E-07 0.106E-03 0.21 9.9 T 10 -134.8796241 -0.170323E-08 0.740E-04 0.21 14.2 T 11 -134.8796241 -0.271815E-07 0.449E-04 0.21 23.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.036 sec * total energy : -132.9229970 Eh change -0.7041657E-04 Eh gradient norm : 0.0027456 Eh/α predicted -0.5326571E-04 ( -24.36%) displ. norm : 0.2057961 α lambda -0.6766320E-04 maximum displ.: 0.1166575 α in ANC's #1, #13, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -134.8798150 -0.134880E+03 0.392E-02 0.20 0.0 T 2 -134.8769342 0.288077E-02 0.211E-01 0.20 1.0 T 3 -134.8798150 -0.288077E-02 0.437E-02 0.21 1.0 T 4 -134.8798378 -0.227785E-04 0.359E-02 0.20 1.0 T 5 -134.8797433 0.944975E-04 0.402E-02 0.20 1.0 T 6 -134.8798491 -0.105863E-03 0.156E-02 0.21 1.0 T 7 -134.8798538 -0.468348E-05 0.412E-03 0.20 2.6 T 8 -134.8798539 -0.720794E-07 0.182E-03 0.20 5.8 T 9 -134.8798540 -0.839087E-07 0.874E-04 0.20 12.1 T 10 -134.8798540 -0.119520E-07 0.613E-04 0.20 17.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.037 sec * total energy : -132.9230444 Eh change -0.4738702E-04 Eh gradient norm : 0.0023166 Eh/α predicted -0.3526698E-04 ( -25.58%) displ. norm : 0.1547051 α lambda -0.4499079E-04 maximum displ.: 0.0908705 α in ANC's #1, #13, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -134.8795644 -0.134880E+03 0.294E-02 0.20 0.0 T 2 -134.8793845 0.179831E-03 0.781E-02 0.20 1.0 T 3 -134.8793842 0.359036E-06 0.591E-02 0.21 1.0 T 4 -134.8795208 -0.136675E-03 0.353E-02 0.20 1.0 T 5 -134.8795445 -0.236807E-04 0.272E-02 0.20 1.0 T 6 -134.8795709 -0.263534E-04 0.853E-03 0.20 1.2 T 7 -134.8795715 -0.647848E-06 0.286E-03 0.20 3.7 T 8 -134.8795719 -0.323126E-06 0.609E-04 0.20 17.3 T 9 -134.8795718 0.327965E-07 0.101E-03 0.20 10.4 T 10 -134.8795719 -0.400078E-07 0.258E-04 0.20 40.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.036 sec * total energy : -132.9230780 Eh change -0.3356744E-04 Eh gradient norm : 0.0022142 Eh/α predicted -0.2303830E-04 ( -31.37%) displ. norm : 0.1409324 α lambda -0.3922539E-04 maximum displ.: 0.0818777 α in ANC's #1, #13, #7, ... * RMSD in coord.: 0.5999073 α energy gain -0.2971908E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8800414403904455E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010060 0.010176 0.010312 0.010399 0.010538 0.010670 0.010954 0.011080 0.011526 0.011594 0.012227 Highest eigenvalues 2.120617 2.122826 2.145537 2.237322 2.240084 2.251813 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -134.8793359 -0.134879E+03 0.338E-02 0.20 0.0 T 2 -134.8792803 0.556243E-04 0.987E-02 0.20 1.0 T 3 -134.8793286 -0.482812E-04 0.211E-02 0.20 1.0 T 4 -134.8791354 0.193147E-03 0.581E-02 0.20 1.0 T 5 -134.8793280 -0.192554E-03 0.271E-02 0.20 1.0 T 6 -134.8793401 -0.120896E-04 0.108E-02 0.20 1.0 T 7 -134.8793405 -0.419251E-06 0.376E-03 0.20 2.8 T 8 -134.8793413 -0.840772E-06 0.107E-03 0.20 9.8 T 9 -134.8793413 0.196786E-08 0.117E-03 0.20 9.0 T 10 -134.8793415 -0.113536E-06 0.421E-04 0.20 25.0 T 11 -134.8793415 0.295671E-09 0.274E-04 0.20 38.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.036 sec * total energy : -132.9231077 Eh change -0.2969678E-04 Eh gradient norm : 0.0021657 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0281531 α lambda -0.1314622E-04 maximum displ.: 0.0124882 α in ANC's #1, #7, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -134.8793551 -0.134879E+03 0.117E-02 0.20 0.0 T 2 -134.8788278 0.527321E-03 0.947E-02 0.20 1.0 T 3 -134.8793575 -0.529639E-03 0.858E-03 0.20 1.2 T 4 -134.8793613 -0.380264E-05 0.505E-03 0.20 2.1 T 5 -134.8793601 0.114473E-05 0.608E-03 0.20 1.7 T 6 -134.8793617 -0.156843E-05 0.250E-03 0.20 4.2 T 7 -134.8793620 -0.352657E-06 0.117E-03 0.20 9.0 T 8 -134.8793621 -0.289926E-07 0.838E-04 0.20 12.6 T 9 -134.8793621 -0.518457E-08 0.295E-04 0.20 35.7 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -132.9231210 Eh change -0.1332521E-04 Eh gradient norm : 0.0011697 Eh/α predicted -0.7794753E-05 ( -41.50%) displ. norm : 0.1536125 α lambda -0.3802371E-04 maximum displ.: 0.0695874 α in ANC's #1, #7, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -134.8789403 -0.134879E+03 0.628E-02 0.20 0.0 T 2 -134.8666188 0.123215E-01 0.477E-01 0.23 1.0 T 3 -134.8790470 -0.124282E-01 0.372E-02 0.19 1.0 T 4 -134.8791063 -0.592722E-04 0.278E-02 0.20 1.0 T 5 -134.8790152 0.911198E-04 0.393E-02 0.20 1.0 T 6 -134.8791199 -0.104742E-03 0.131E-02 0.20 1.0 T 7 -134.8791300 -0.100783E-04 0.660E-03 0.20 1.6 T 8 -134.8791301 -0.107189E-06 0.432E-03 0.20 2.4 T 9 -134.8791300 0.592156E-07 0.192E-03 0.20 5.5 T 10 -134.8791302 -0.223807E-06 0.478E-04 0.20 22.1 T 11 -134.8791302 -0.591533E-08 0.285E-04 0.20 37.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.037 sec * total energy : -132.9231470 Eh change -0.2593887E-04 Eh gradient norm : 0.0026300 Eh/α predicted -0.1921150E-04 ( -25.94%) displ. norm : 0.0289413 α lambda -0.8851832E-05 maximum displ.: 0.0159792 α in ANC's #1, #7, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -134.8791379 -0.134879E+03 0.863E-03 0.20 0.0 T 2 -134.8789619 0.175947E-03 0.562E-02 0.21 1.0 T 3 -134.8791346 -0.172724E-03 0.124E-02 0.20 1.0 T 4 -134.8791399 -0.526395E-05 0.437E-03 0.20 2.4 T 5 -134.8791400 -0.390027E-07 0.469E-03 0.20 2.2 T 6 -134.8791397 0.221007E-06 0.268E-03 0.20 3.9 T 7 -134.8791401 -0.376581E-06 0.108E-03 0.20 9.8 T 8 -134.8791402 -0.464075E-07 0.507E-04 0.20 20.8 T 9 -134.8791402 -0.120283E-07 0.187E-04 0.20 56.5 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -132.9231562 Eh change -0.9215385E-05 Eh gradient norm : 0.0019896 Eh/α predicted -0.5147870E-05 ( -44.14%) displ. norm : 0.1771154 α lambda -0.3351130E-04 maximum displ.: 0.0956406 α in ANC's #1, #7, #16, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -134.8791002 -0.134879E+03 0.352E-02 0.20 0.0 T 2 -134.8779866 0.111355E-02 0.149E-01 0.22 1.0 T 3 -134.8788847 -0.898016E-03 0.646E-02 0.20 1.0 T 4 -134.8791060 -0.221365E-03 0.290E-02 0.20 1.0 T 5 -134.8791193 -0.132675E-04 0.225E-02 0.20 1.0 T 6 -134.8791196 -0.269152E-06 0.153E-02 0.20 1.0 T 7 -134.8791239 -0.431281E-05 0.603E-03 0.20 1.7 T 8 -134.8791252 -0.128961E-05 0.278E-03 0.20 3.8 T 9 -134.8791254 -0.211451E-06 0.735E-04 0.20 14.3 T 10 -134.8791254 0.527362E-08 0.478E-04 0.20 22.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.037 sec * total energy : -132.9231811 Eh change -0.2494858E-04 Eh gradient norm : 0.0018544 Eh/α predicted -0.1704849E-04 ( -31.67%) displ. norm : 0.0780236 α lambda -0.8945173E-05 maximum displ.: 0.0442796 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -134.8791565 -0.134879E+03 0.118E-02 0.20 0.0 T 2 -134.8790333 0.123231E-03 0.485E-02 0.20 1.0 T 3 -134.8791365 -0.103244E-03 0.191E-02 0.20 1.0 T 4 -134.8791547 -0.182082E-04 0.153E-02 0.20 1.0 T 5 -134.8791460 0.871067E-05 0.129E-02 0.20 1.0 T 6 -134.8791583 -0.123142E-04 0.249E-03 0.20 4.2 T 7 -134.8791584 -0.327026E-07 0.166E-03 0.20 6.3 T 8 -134.8791584 -0.133421E-07 0.855E-04 0.20 12.3 T 9 -134.8791584 -0.234567E-07 0.298E-04 0.20 35.4 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -132.9231922 Eh change -0.1105560E-04 Eh gradient norm : 0.0012545 Eh/α predicted -0.4486621E-05 ( -59.42%) displ. norm : 0.1343014 α lambda -0.1520581E-04 maximum displ.: 0.0779968 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -134.8793548 -0.134879E+03 0.181E-02 0.20 0.0 T 2 -134.8791998 0.155010E-03 0.601E-02 0.20 1.0 T 3 -134.8793331 -0.133395E-03 0.288E-02 0.20 1.0 T 4 -134.8793165 0.166511E-04 0.278E-02 0.20 1.0 T 5 -134.8792622 0.543136E-04 0.335E-02 0.20 1.0 T 6 -134.8793582 -0.960630E-04 0.996E-03 0.20 1.1 T 7 -134.8793585 -0.276609E-06 0.202E-03 0.20 5.2 T 8 -134.8793587 -0.209948E-06 0.116E-03 0.20 9.1 T 9 -134.8793588 -0.233589E-07 0.475E-04 0.20 22.2 T 10 -134.8793588 0.271567E-08 0.420E-04 0.20 25.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.036 sec * total energy : -132.9232079 Eh change -0.1575361E-04 Eh gradient norm : 0.0006565 Eh/α predicted -0.7667983E-05 ( -51.33%) displ. norm : 0.1343014 α lambda 0.0000000E+00 maximum displ.: 0.0779968 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -134.8794448 -0.134879E+03 0.180E-02 0.20 0.0 T 2 -134.8792958 0.148961E-03 0.595E-02 0.20 1.0 T 3 -134.8794228 -0.127012E-03 0.288E-02 0.20 1.0 T 4 -134.8794049 0.178665E-04 0.282E-02 0.20 1.0 T 5 -134.8793512 0.537328E-04 0.337E-02 0.20 1.0 T 6 -134.8794482 -0.969501E-04 0.985E-03 0.20 1.1 T 7 -134.8794484 -0.281787E-06 0.204E-03 0.20 5.2 T 8 -134.8794486 -0.189001E-06 0.122E-03 0.20 8.6 T 9 -134.8794487 -0.303033E-07 0.472E-04 0.20 22.3 T 10 -134.8794487 0.334285E-08 0.432E-04 0.20 24.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -132.9232096 Eh change -0.1709735E-05 Eh gradient norm : 0.0022655 Eh/α predicted 0.1506078E-09 (-100.01%) displ. norm : 0.0289706 α lambda -0.9113145E-05 maximum displ.: 0.0168558 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -134.8794232 -0.134879E+03 0.941E-03 0.20 0.0 T 2 -134.8792868 0.136371E-03 0.512E-02 0.21 1.0 T 3 -134.8794025 -0.115678E-03 0.212E-02 0.20 1.0 T 4 -134.8794252 -0.226586E-04 0.437E-03 0.20 2.4 T 5 -134.8794251 0.785755E-08 0.380E-03 0.20 2.8 T 6 -134.8794251 0.622204E-07 0.353E-03 0.20 3.0 T 7 -134.8794253 -0.200494E-06 0.111E-03 0.20 9.5 T 8 -134.8794253 -0.274846E-07 0.518E-04 0.20 20.4 T 9 -134.8794253 0.626699E-09 0.251E-04 0.20 41.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.037 sec * total energy : -132.9232174 Eh change -0.7740297E-05 Eh gradient norm : 0.0015221 Eh/α predicted -0.4564909E-05 ( -41.02%) displ. norm : 0.1283013 α lambda -0.1938442E-04 maximum displ.: 0.0728533 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -134.8792634 -0.134879E+03 0.339E-02 0.20 0.0 T 2 -134.8776326 0.163073E-02 0.179E-01 0.22 1.0 T 3 -134.8790265 -0.139387E-02 0.697E-02 0.20 1.0 T 4 -134.8792870 -0.260524E-03 0.173E-02 0.20 1.0 T 5 -134.8792860 0.102405E-05 0.176E-02 0.20 1.0 T 6 -134.8792858 0.205281E-06 0.112E-02 0.20 1.0 T 7 -134.8792887 -0.293266E-05 0.462E-03 0.20 2.3 T 8 -134.8792892 -0.479915E-06 0.192E-03 0.20 5.5 T 9 -134.8792892 0.130943E-07 0.931E-04 0.20 11.3 T 10 -134.8792892 -0.162367E-07 0.577E-04 0.20 18.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.036 sec * total energy : -132.9232316 Eh change -0.1418119E-04 Eh gradient norm : 0.0014070 Eh/α predicted -0.9765465E-05 ( -31.14%) displ. norm : 0.0808106 α lambda -0.6908291E-05 maximum displ.: 0.0480576 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -134.8792784 -0.134879E+03 0.169E-02 0.20 0.0 T 2 -134.8789368 0.341566E-03 0.855E-02 0.20 1.0 T 3 -134.8791906 -0.253738E-03 0.398E-02 0.20 1.0 T 4 -134.8792803 -0.897211E-04 0.949E-03 0.20 1.1 T 5 -134.8792807 -0.425028E-06 0.853E-03 0.20 1.2 T 6 -134.8792832 -0.254293E-05 0.695E-03 0.20 1.5 T 7 -134.8792834 -0.197203E-06 0.213E-03 0.20 5.0 T 8 -134.8792836 -0.113869E-06 0.116E-03 0.20 9.1 T 9 -134.8792836 -0.615791E-07 0.287E-04 0.20 36.8 T 10 -134.8792836 0.527012E-08 0.334E-04 0.20 31.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.037 sec * total energy : -132.9232404 Eh change -0.8862267E-05 Eh gradient norm : 0.0011420 Eh/α predicted -0.3472156E-05 ( -60.82%) displ. norm : 0.2015040 α lambda -0.1678439E-04 maximum displ.: 0.1167715 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -134.8791877 -0.134879E+03 0.352E-02 0.20 0.0 T 2 -134.8781470 0.104071E-02 0.151E-01 0.21 1.0 T 3 -134.8788326 -0.685649E-03 0.759E-02 0.19 1.0 T 4 -134.8792016 -0.368943E-03 0.246E-02 0.20 1.0 T 5 -134.8791156 0.859589E-04 0.344E-02 0.20 1.0 T 6 -134.8792004 -0.848385E-04 0.155E-02 0.20 1.0 T 7 -134.8792038 -0.330533E-05 0.423E-03 0.20 2.5 T 8 -134.8792038 -0.465303E-07 0.343E-03 0.20 3.1 T 9 -134.8792044 -0.631627E-06 0.533E-04 0.20 19.8 T 10 -134.8792044 0.705468E-07 0.106E-03 0.20 10.0 T 11 -134.8792044 -0.444384E-07 0.688E-04 0.20 15.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.038 sec * total energy : -132.9232565 Eh change -0.1605738E-04 Eh gradient norm : 0.0007124 Eh/α predicted -0.8543804E-05 ( -46.79%) displ. norm : 0.1599866 α lambda -0.7557002E-05 maximum displ.: 0.0918210 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -134.8790580 -0.134879E+03 0.389E-02 0.20 0.0 T 2 -134.8771206 0.193732E-02 0.203E-01 0.21 1.0 T 3 -134.8786674 -0.154679E-02 0.883E-02 0.19 1.0 T 4 -134.8790788 -0.411379E-03 0.182E-02 0.20 1.0 T 5 -134.8790805 -0.165130E-05 0.206E-02 0.20 1.0 T 6 -134.8790852 -0.474032E-05 0.140E-02 0.20 1.0 T 7 -134.8790866 -0.140364E-05 0.527E-03 0.20 2.0 T 8 -134.8790878 -0.123332E-05 0.219E-03 0.20 4.8 T 9 -134.8790880 -0.144454E-06 0.647E-04 0.20 16.3 T 10 -134.8790880 0.795302E-08 0.557E-04 0.20 18.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.037 sec * total energy : -132.9232645 Eh change -0.8061724E-05 Eh gradient norm : 0.0006403 Eh/α predicted -0.3825578E-05 ( -52.55%) displ. norm : 0.1314693 α lambda -0.5615497E-05 maximum displ.: 0.0747622 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -134.8790380 -0.134879E+03 0.352E-02 0.20 0.0 T 2 -134.8767143 0.232375E-02 0.214E-01 0.21 1.0 T 3 -134.8788491 -0.213485E-02 0.674E-02 0.19 1.0 T 4 -134.8790651 -0.215945E-03 0.151E-02 0.20 1.0 T 5 -134.8790661 -0.996623E-06 0.151E-02 0.20 1.0 T 6 -134.8790700 -0.391344E-05 0.119E-02 0.20 1.0 T 7 -134.8790689 0.109632E-05 0.574E-03 0.20 1.8 T 8 -134.8790705 -0.162891E-05 0.223E-03 0.20 4.7 T 9 -134.8790707 -0.141706E-06 0.547E-04 0.20 19.3 T 10 -134.8790707 0.748162E-08 0.518E-04 0.20 20.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.037 sec * total energy : -132.9232710 Eh change -0.6417188E-05 Eh gradient norm : 0.0004645 Eh/α predicted -0.2830787E-05 ( -55.89%) displ. norm : 0.1306500 α lambda -0.6263234E-05 maximum displ.: 0.0703467 α in ANC's #1, #7, #6, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -134.8790173 -0.134879E+03 0.409E-02 0.19 0.0 T 2 -134.8751754 0.384189E-02 0.270E-01 0.22 1.0 T 3 -134.8788837 -0.370827E-02 0.690E-02 0.19 1.0 T 4 -134.8790667 -0.183065E-03 0.143E-02 0.20 1.0 T 5 -134.8790664 0.382361E-06 0.167E-02 0.20 1.0 T 6 -134.8790704 -0.402878E-05 0.124E-02 0.20 1.0 T 7 -134.8790680 0.236175E-05 0.743E-03 0.20 1.4 T 8 -134.8790709 -0.286950E-05 0.284E-03 0.20 3.7 T 9 -134.8790712 -0.260875E-06 0.559E-04 0.20 18.8 T 10 -134.8790712 -0.166366E-08 0.435E-04 0.20 24.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.037 sec * total energy : -132.9232772 Eh change -0.6252397E-05 Eh gradient norm : 0.0003311 Eh/α predicted -0.3157840E-05 ( -49.49%) displ. norm : 0.0697385 α lambda -0.3382886E-05 maximum displ.: 0.0296974 α in ANC's #1, #15, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -134.8790331 -0.134879E+03 0.277E-02 0.20 0.0 T 2 -134.8766059 0.242725E-02 0.209E-01 0.21 1.0 T 3 -134.8790328 -0.242692E-02 0.325E-02 0.19 1.0 T 4 -134.8790630 -0.301771E-04 0.969E-03 0.20 1.1 T 5 -134.8790625 0.460609E-06 0.885E-03 0.20 1.2 T 6 -134.8790633 -0.839828E-06 0.814E-03 0.20 1.3 T 7 -134.8790623 0.103715E-05 0.517E-03 0.20 2.0 T 8 -134.8790636 -0.133235E-05 0.207E-03 0.20 5.1 T 9 -134.8790638 -0.189327E-06 0.429E-04 0.20 24.6 T 10 -134.8790638 -0.308796E-08 0.285E-04 0.20 37.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -132.9232803 Eh change -0.3069861E-05 Eh gradient norm : 0.0003619 Eh/α predicted -0.1698390E-05 ( -44.68%) displ. norm : 0.0416354 α lambda -0.2153404E-05 maximum displ.: 0.0179466 α in ANC's #2, #15, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 36 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0299214 Eh -18.7759 kcal/mol total RMSD : 0.6603503 a0 0.3494 Å total power (kW/mol): -2.1821817 (step) -14.9672 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.249 sec optimizer setup ... 0 min, 0.001 sec ( 0.019%) model hessian ... 0 min, 0.168 sec ( 3.208%) ANC generation ... 0 min, 0.012 sec ( 0.225%) coordinate transformation ... 0 min, 0.003 sec ( 0.048%) single point calculation ... 0 min, 5.040 sec ( 96.029%) optimization log ... 0 min, 0.013 sec ( 0.244%) hessian update ... 0 min, 0.002 sec ( 0.037%) rational function ... 0 min, 0.006 sec ( 0.117%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -2.55671451365492 1.71705305004947 3.86292033511012 Mo -4.11156965635021 2.35314419024663 4.82190664337908 N -5.29178226623196 1.24957397140016 5.88298401136280 C -4.78595471688378 0.41934083621085 6.95048504623285 C -3.25674801930725 0.51185090452295 6.94856626395827 N -2.84371505670358 1.84547503652722 6.49221219333698 C -1.46111540689552 1.82671371232919 6.00497306126088 C -1.42322073397229 1.20001822466926 4.60634164420657 C -3.03204526715360 2.85271278966174 7.54677358087090 C -3.28745475630777 4.21888147775804 6.90486754135544 N -4.19840124899200 4.03446315967834 5.79159204286410 H -0.47776009566071 1.47519038577329 4.11350187008971 H -1.44705445402713 0.09934758926113 4.67121875172847 H -1.12761711921491 2.86460946283858 5.91466524368097 H -0.79965570294661 1.29115819937197 6.69915574957299 H -3.72119714622738 4.89395577019654 7.65646494665612 H -2.33555146315371 4.66596752369682 6.57622014880824 H -3.92331892725916 2.57797615841173 8.11727606973912 H -2.16885395239986 2.88387026970709 8.22273996619032 H -5.08659671927586 -0.63151512323819 6.82384206785076 H -5.20007957267808 0.76029959095162 7.91636339624613 H -2.87056196598974 -0.21507059220324 6.23088301900847 H -2.84617808719600 0.28726125065497 7.94098603325649 C -2.39032233341235 1.69194215790859 2.43905124208630 C -2.64783605361781 0.29977173382147 1.81053117261554 C -4.09412764757347 -0.08224020425303 1.87838559995189 N -4.94231011953382 0.77414807678126 1.28333065157654 C -6.21483931897370 0.40615534463735 1.16210147744033 N -6.76749011090876 -0.71002568541051 1.54521711188601 C -5.95755186024666 -1.58396281186665 2.21132830031966 C -6.50962318935585 -2.77862923119829 2.68804042055172 C -5.72842486609113 -3.67415992502694 3.38418009222708 C -4.38140208628046 -3.39499614053346 3.62003731711435 C -3.81131233962721 -2.23523184186657 3.15150540224682 C -4.57606172397745 -1.29807395473565 2.42972017599106 C -4.92038592455888 5.21262988591392 5.41672986598854 C -4.11024955969710 6.11668574670001 4.45556191452327 C -3.70485052564809 5.38436119140655 3.21271631713473 N -4.67686850308994 5.22123520378952 2.29829163491636 C -4.32404590599978 4.78493043374064 1.08952368249051 N -3.12672995143593 4.54409485891688 0.64430011701168 C -2.10689494901799 4.68061378828611 1.54119512666356 C -0.79579579242486 4.44081466221168 1.11046657241501 C 0.25504204028793 4.55631844179630 1.99210661491881 C 0.01793939817055 4.90362602116455 3.32319231824256 C -1.25830204391640 5.15587433975475 3.76710406531952 C -2.35707302713740 5.06263305421733 2.89193917502070 C -6.71611371032803 1.21089180585026 5.71346520298838 C -7.06695155293194 0.25993053988370 4.54033352542881 C -8.23881366818539 0.70911953733073 3.73957158601838 N -8.09588268403082 1.91251289529511 3.18617821649123 C -9.08290236575305 2.37089320916476 2.41589814383272 N -10.19153725044874 1.76482368242050 2.11403078413579 C -10.39123383398280 0.54256694200676 2.67369835713045 C -11.57799668330742 -0.14872879078651 2.38405206057275 C -11.81076409231317 -1.37881810670228 2.94729043204698 C -10.87483490201853 -1.94828954401884 3.81839069447121 C -9.70589758296864 -1.29569626253038 4.11752199003436 C -9.42593325864434 -0.03852751263997 3.54770756043017 H -3.10967482015970 2.37616965057929 1.98697336496842 H -1.37298220693784 2.01557837207638 2.15544584131401 H -2.01616982800695 -0.44956684393639 2.28360550534081 H -2.36873635299488 0.37156021181663 0.75535399932649 H -6.86176266193266 1.12436342957910 0.66594009125533 H -7.55490667285614 -2.96139420774163 2.49435223350941 H -6.15778460252684 -4.59420249377752 3.74922372699981 H -3.77968080920738 -4.10210642972476 4.17036228210262 H -2.76762681237732 -2.03924845980250 3.34218219834846 H -5.83949079649460 4.91148553297235 4.89839638861282 H -5.20419682309737 5.80704259622774 6.29919219536831 H -4.75320480604120 6.94924312162386 4.16270324309273 H -3.23832505352124 6.51192595595211 4.97315774391652 H -5.14278058290521 4.64013572540674 0.38844450853377 H -0.64573389968859 4.16638819101676 0.07792284374296 H 1.26410570192427 4.37528058188329 1.65533998629868 H 0.84975518924662 4.98719692480782 4.00629669558145 H -1.41836195701286 5.44689359238857 4.79339860298892 H -7.22892316436719 0.89027752951806 6.63101817125729 H -7.06887744015310 2.22024277082510 5.45559640710968 H -6.19655059512826 0.32240653127326 3.88166880817689 H -7.18080093754026 -0.76421194564745 4.88928887129108 H -8.92226912262003 3.35652397740811 1.98906233292544 H -12.28494484954462 0.31839264186331 1.71719025287616 H -12.72196976242362 -1.91145055899511 2.72304820234147 H -11.07683838706168 -2.91319931234200 4.25771265261284 H -8.99653076491585 -1.74637849624700 4.79384616215424 N -5.48146384518794 2.76365259976214 3.12847094568517 H -5.18325150981597 2.20590321473511 2.32463479822211 H -5.45752587898974 3.73730911578193 2.82135742331923 H -6.46571312020314 2.49334910081608 3.25332497171800 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9344 N1-C8=1.4508 N1-C24=1.4338 Mo2-N1=1.9344 Mo2-N3=1.9330 Mo2-N6=2.1576 Mo2-N11=1.9428 Mo2-N87=2.2165 N3-Mo2=1.9330 N3-C4=1.4439 N3-C48=1.4349 C4-N3=1.4439 C4-C5=1.5320 C4-H20=1.1003 C4-H21=1.1048 C5-C4=1.5320 C5-N6=1.4688 C5-H22=1.0921 C5-H23=1.0972 N6-Mo2=2.1576 N6-C5=1.4688 N6-C7=1.4661 N6-C9=1.4704 C7-N6=1.4661 C7-C8=1.5331 C7-H14=1.0939 C7-H15=1.0983 C8-N1=1.4508 C8-C7=1.5331 C8-H12=1.1011 C8-H13=1.1028 C9-N6=1.4704 C9-C10=1.5309 C9-H18=1.0933 C9-H19=1.0968 C10-C9=1.5309 C10-N11=1.4502 C10-H16=1.0994 C10-H17=1.1018 N11-Mo2=1.9428 N11-C10=1.4502 N11-C36=1.4317 H12-C8=1.1011 H13-C8=1.1028 H14-C7=1.0939 H15-C7=1.0983 H16-C10=1.0994 H17-C10=1.1018 H18-C9=1.0933 H19-C9=1.0968 H20-C4=1.1003 H21-C4=1.1048 H22-C5=1.0921 H23-C5=1.0972 C24-N1=1.4338 C24-C25=1.5490 C24-H60=1.0909 C24-H61=1.1046 C25-C24=1.5490 C25-C26=1.4974 C25-H62=1.0883 C25-H63=1.0938 C26-C25=1.4974 C26-N27=1.3442 C26-C35=1.4193 N27-C26=1.3442 N27-C28=1.3302 C28-N27=1.3302 C28-N29=1.3031 C28-H64=1.0865 N29-C28=1.3031 N29-C30=1.3651 C30-N29=1.3651 C30-C31=1.3997 C30-C35=1.4276 C31-C30=1.3997 C31-C32=1.3773 C31-H65=1.0787 C32-C31=1.3773 C32-C33=1.3957 C32-H66=1.0789 C33-C32=1.3957 C33-C34=1.3746 C33-H67=1.0793 C34-C33=1.3746 C34-C35=1.4086 C34-H68=1.0789 C35-C26=1.4193 C35-C30=1.4276 C35-C34=1.4086 C36-N11=1.4317 C36-C37=1.5484 C36-H69=1.0973 C36-H70=1.1012 C37-C36=1.5484 C37-C38=1.4984 C37-H71=1.0919 C37-H72=1.0883 C38-C37=1.4984 C38-N39=1.3445 C38-C47=1.4223 N39-C38=1.3445 N39-C40=1.3327 C40-N39=1.3327 C40-N41=1.2999 C40-H73=1.0876 N41-C40=1.2999 N41-C42=1.3650 C42-N41=1.3650 C42-C43=1.4007 C42-C47=1.4258 C43-C42=1.4007 C43-C44=1.3766 C43-H74=1.0789 C44-C43=1.3766 C44-C45=1.3959 C44-H75=1.0791 C45-C44=1.3959 C45-C46=1.3746 C45-H76=1.0796 C46-C45=1.3746 C46-C47=1.4078 C46-H77=1.0787 C47-C38=1.4223 C47-C42=1.4258 C47-C46=1.4078 C48-N3=1.4349 C48-C49=1.5504 C48-H78=1.0989 C48-H79=1.0999 C49-C48=1.5504 C49-C50=1.4887 C49-H80=1.0933 C49-H81=1.0879 C50-C49=1.4887 C50-N51=1.3322 C50-C59=1.4160 N51-C50=1.3322 N51-C52=1.3333 C52-N51=1.3333 C52-N53=1.2990 C52-H82=1.0860 N53-C52=1.2990 N53-C54=1.3591 C54-N53=1.3591 C54-C55=1.4036 C54-C59=1.4260 C55-C54=1.4036 C55-C56=1.3728 C55-H83=1.0783 C56-C55=1.3728 C56-C57=1.3997 C56-H84=1.0790 C57-C56=1.3997 C57-C58=1.3718 C57-H85=1.0793 C58-C57=1.3718 C58-C59=1.4084 C58-H86=1.0788 C59-C50=1.4160 C59-C54=1.4260 C59-C58=1.4084 H60-C24=1.0909 H61-C24=1.1046 H62-C25=1.0883 H63-C25=1.0938 H64-C28=1.0865 H65-C31=1.0787 H66-C32=1.0789 H67-C33=1.0793 H68-C34=1.0789 H69-C36=1.0973 H70-C36=1.1012 H71-C37=1.0919 H72-C37=1.0883 H73-C40=1.0876 H74-C43=1.0789 H75-C44=1.0791 H76-C45=1.0796 H77-C46=1.0787 H78-C48=1.0989 H79-C48=1.0999 H80-C49=1.0933 H81-C49=1.0879 H82-C52=1.0860 H83-C55=1.0783 H84-C56=1.0790 H85-C57=1.0793 H86-C58=1.0788 N87-Mo2=2.2165 N87-H88=1.0228 N87-H89=1.0212 N87-H90=1.0283 H88-N87=1.0228 H89-N87=1.0212 H90-N87=1.0283 C H Rav=1.0904 sigma=0.0090 Rmin=1.0783 Rmax=1.1048 39 C C Rav=1.4378 sigma=0.0608 Rmin=1.3718 Rmax=1.5504 30 N H Rav=1.0241 sigma=0.0030 Rmin=1.0212 Rmax=1.0283 3 N C Rav=1.3838 sigma=0.0607 Rmin=1.2990 Rmax=1.4704 21 Mo N Rav=2.0369 sigma=0.1241 Rmin=1.9330 Rmax=2.2165 5 selected bond angles (degree) -------------------- C8-N1-Mo2=119.42 C24-N1-Mo2=126.25 C24-N1-C8=114.33 N3-Mo2-N1=125.11 N6-Mo2-N1= 80.45 N6-Mo2-N3= 78.43 N11-Mo2-N1=124.61 N11-Mo2-N3=101.12 N11-Mo2-N6= 81.00 N87-Mo2-N1=100.31 N87-Mo2-N3= 98.50 N87-Mo2-N6=176.59 N87-Mo2-N11=101.15 C4-N3-Mo2=121.35 C48-N3-Mo2=123.82 C48-N3-C4=114.81 C5-C4-N3=108.30 H20-C4-N3=111.61 H20-C4-C5=109.28 H21-C4-N3=109.73 H21-C4-C5=110.89 H21-C4-H20=107.03 N6-C5-C4=109.63 H22-C5-C4=108.28 H22-C5-N6=107.50 H23-C5-C4=111.10 H23-C5-N6=111.20 H23-C5-H22=109.02 C5-N6-Mo2=106.79 C7-N6-Mo2=107.45 C7-N6-C5=110.91 C9-N6-Mo2=108.59 C9-N6-C5=111.29 C9-N6-C7=111.59 C8-C7-N6=109.37 H14-C7-N6=107.63 H14-C7-C8=107.76 H15-C7-N6=111.36 H15-C7-C8=111.25 H15-C7-H14=109.34 C7-C8-N1=107.61 H12-C8-N1=110.64 H12-C8-C7=109.11 H13-C8-N1=111.65 H13-C8-C7=110.72 H13-C8-H12=107.12 C10-C9-N6=109.39 H18-C9-N6=107.85 H18-C9-C10=107.88 H19-C9-N6=111.14 H19-C9-C10=111.37 H19-C9-H18=109.09 N11-C10-C9=108.25 H16-C10-C9=109.09 H16-C10-N11=110.80 H17-C10-C9=110.06 H17-C10-N11=111.43 H17-C10-H16=107.19 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=294.03 N3-Mo2-N1-C24=113.77 N6-Mo2-N1-C8= 2.51 N6-Mo2-N1-C24=182.25 N11-Mo2-N1-C8= 74.52 N11-Mo2-N1-C24=254.25 N87-Mo2-N1-C8=185.89 N87-Mo2-N1-C24= 5.62 C4-N3-Mo2-N1= 54.74 C4-N3-Mo2-N6=345.28 C4-N3-Mo2-N11=266.99 C4-N3-Mo2-N87=163.77 C48-N3-Mo2-N1=232.86 C48-N3-Mo2-N6=163.40 C48-N3-Mo2-N11= 85.12 C48-N3-Mo2-N87=341.90 C5-C4-N3-Mo2=355.18 C5-C4-N3-C48=176.90 H20-C4-N3-Mo2=234.84 H20-C4-N3-C48= 56.55 H21-C4-N3-Mo2=116.36 H21-C4-N3-C48=298.07 N6-C5-C4-N3= 31.95 N6-C5-C4-H20=153.74 N6-C5-C4-H21=271.50 H22-C5-C4-N3=274.95 H22-C5-C4-H20= 36.73 H22-C5-C4-H21=154.49 H23-C5-C4-N3=155.26 H23-C5-C4-H20=277.05 H23-C5-C4-H21= 34.81 C5-N6-Mo2-N1=262.12 C5-N6-Mo2-N3= 31.15 C5-N6-Mo2-N11=134.55 C5-N6-Mo2-N87= 5.23 C7-N6-Mo2-N1= 21.17 C7-N6-Mo2-N3=150.20 C7-N6-Mo2-N11=253.60 C7-N6-Mo2-N87=124.28 C9-N6-Mo2-N1=142.01 C9-N6-Mo2-N3=271.04 C9-N6-Mo2-N11= 14.44 C9-N6-Mo2-N87=245.12 Mo2-N6-C5-C4=317.84 Mo2-N6-C5-H22= 75.33 Mo2-N6-C5-H23=194.59 C7-N6-C5-C4=201.06 C7-N6-C5-H22=318.55 C7-N6-C5-H23= 77.81 C9-N6-C5-C4= 76.20 C9-N6-C5-H22=193.69 C9-N6-C5-H23=312.95 C8-C7-N6-Mo2=320.56 C8-C7-N6-C5= 76.94 C8-C7-N6-C9=201.63 H14-C7-N6-Mo2= 77.37 H14-C7-N6-C5=193.75 H14-C7-N6-C9=318.44 H15-C7-N6-Mo2=197.20 H15-C7-N6-C5=313.57 H15-C7-N6-C9= 78.27 C7-C8-N1-Mo2=335.44 C7-C8-N1-C24=155.67 H12-C8-N1-Mo2=216.32 H12-C8-N1-C24= 36.56 H13-C8-N1-Mo2= 97.13 H13-C8-N1-C24=277.36 N1-C8-C7-N6= 41.69 N1-C8-C7-H14=284.97 N1-C8-C7-H15=165.12 H12-C8-C7-N6=161.78 H12-C8-C7-H14= 45.06 H12-C8-C7-H15=285.21 H13-C8-C7-N6=279.43 H13-C8-C7-H14=162.70 H13-C8-C7-H15= 42.86 C10-C9-N6-Mo2=325.68 C10-C9-N6-C5=208.41 C10-C9-N6-C7= 83.93 H18-C9-N6-Mo2= 82.76 H18-C9-N6-C5=325.49 H18-C9-N6-C7=201.01 H19-C9-N6-Mo2=202.30 H19-C9-N6-C5= 85.03 H19-C9-N6-C7=320.55 N11-C10-C9-N6= 42.44 N11-C10-C9-H18=285.37 N11-C10-C9-H19=165.68 H16-C10-C9-N6=163.09 H16-C10-C9-H18= 46.02 H16-C10-C9-H19=286.33 H17-C10-C9-N6=280.44 H17-C10-C9-H18=163.37 H17-C10-C9-H19= 43.68 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 240 : : # atomic orbitals 239 : : # shells 139 : : # electrons 247 : : 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 -134.8790638 -0.134879E+03 0.318E-04 0.20 0.0 T 2 -134.8790634 0.403706E-06 0.259E-03 0.20 4.1 T 3 -134.8790638 -0.399348E-06 0.364E-04 0.20 29.0 T 4 -134.8790638 -0.105252E-07 0.720E-05 0.20 146.3 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7164088 -19.4945 ... ... ... ... 118 2.0000 -0.3936049 -10.7105 119 2.0000 -0.3921248 -10.6703 120 2.0000 -0.3895995 -10.6015 121 2.0000 -0.3835383 -10.4366 122 2.0000 -0.3674857 -9.9998 123 1.9402 -0.3214228 -8.7464 124 1.0357 -0.3161833 -8.6038 (HOMO) 125 0.0202 -0.3089743 -8.4076 (LUMO) 126 0.0028 -0.3070690 -8.3558 127 0.0011 -0.3061823 -8.3316 128 -0.2744832 -7.4691 129 -0.2715546 -7.3894 ... ... ... 239 2.1357319 58.1162 ------------------------------------------------------------- HL-Gap 0.0072090 Eh 0.1962 eV Fermi-level -0.3157325 Eh -8.5915 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.001 sec ( 1.835%) Dispersion ... 0 min, 0.001 sec ( 1.434%) classical contributions ... 0 min, 0.000 sec ( 0.191%) integral evaluation ... 0 min, 0.009 sec ( 10.801%) iterations ... 0 min, 0.032 sec ( 38.957%) molecular gradient ... 0 min, 0.037 sec ( 45.954%) printout ... 0 min, 0.001 sec ( 0.800%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.923280280927 Eh :: :: total w/o Gsasa/hb -132.884786690218 Eh :: :: gradient norm 0.000357572331 Eh/a0 :: :: HOMO-LUMO gap 0.196165746712 eV :: ::.................................................:: :: SCC energy -134.879063825491 Eh :: :: -> isotropic ES 0.171804068282 Eh :: :: -> anisotropic ES 0.012289331801 Eh :: :: -> anisotropic XC 0.094105519855 Eh :: :: -> dispersion -0.145781485058 Eh :: :: -> Gsolv -0.094715012477 Eh :: :: -> Gelec -0.056221421768 Eh :: :: -> Gsasa -0.043017470581 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.946560696709 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000014 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00036 estimated CPU time 26.81 min estimated wall time 3.35 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -18.41 18.95 26.98 28.34 33.85 37.04 eigval : 43.95 48.26 50.48 63.66 70.96 76.72 eigval : 77.31 82.14 94.13 111.79 118.58 126.47 eigval : 139.24 153.03 157.89 165.97 172.33 177.27 eigval : 183.17 188.45 201.88 221.99 228.91 233.98 eigval : 240.66 243.36 255.55 263.57 272.17 279.10 eigval : 281.21 292.32 303.88 311.03 323.24 361.58 eigval : 362.75 368.49 382.34 386.06 390.83 408.85 eigval : 412.32 421.80 428.82 433.91 438.60 439.99 eigval : 443.63 449.89 455.39 469.75 481.77 484.84 eigval : 487.92 497.88 498.55 508.12 510.28 519.93 eigval : 524.01 525.96 529.52 539.26 564.82 572.66 eigval : 581.18 594.12 599.98 612.69 614.73 620.08 eigval : 635.68 666.60 719.24 720.50 733.13 737.29 eigval : 739.55 748.41 757.78 758.68 761.94 765.33 eigval : 786.33 802.32 802.62 807.48 822.33 848.05 eigval : 850.95 853.94 857.33 862.45 868.22 873.70 eigval : 887.47 890.86 893.43 896.86 898.39 899.43 eigval : 901.44 902.38 905.44 913.78 916.27 922.78 eigval : 923.07 945.36 953.06 960.14 961.97 985.71 eigval : 1000.52 1005.02 1005.76 1030.18 1034.69 1038.41 eigval : 1050.65 1057.61 1058.56 1062.90 1065.65 1071.45 eigval : 1074.70 1076.17 1077.53 1090.28 1105.75 1111.29 eigval : 1126.15 1129.83 1138.25 1141.73 1143.21 1146.38 eigval : 1169.03 1175.03 1176.42 1177.21 1178.79 1185.76 eigval : 1187.52 1196.54 1200.71 1204.80 1207.36 1209.45 eigval : 1222.46 1225.47 1228.77 1233.45 1234.71 1236.67 eigval : 1240.19 1241.64 1243.04 1244.89 1245.96 1252.42 eigval : 1264.84 1277.67 1282.49 1297.06 1308.77 1310.09 eigval : 1312.55 1315.07 1317.84 1318.86 1320.60 1323.13 eigval : 1324.99 1329.02 1330.89 1333.50 1341.43 1343.61 eigval : 1346.62 1347.31 1351.78 1357.41 1362.63 1365.55 eigval : 1374.96 1413.02 1416.97 1420.57 1424.14 1433.47 eigval : 1436.86 1438.54 1444.08 1446.31 1448.88 1451.66 eigval : 1453.52 1453.96 1456.41 1466.65 1477.95 1479.52 eigval : 1492.00 1492.05 1496.35 1498.92 1506.21 1519.02 eigval : 1525.68 1528.08 1537.30 1572.88 1577.99 1585.80 eigval : 2796.14 2807.39 2811.19 2818.57 2843.39 2857.67 eigval : 2864.64 2866.19 2879.30 2883.83 2894.17 2899.42 eigval : 2912.11 2915.22 2948.69 2955.93 2958.11 2964.55 eigval : 2973.90 2974.39 2985.27 2988.21 2992.11 3005.61 eigval : 3019.43 3020.85 3021.97 3083.11 3083.52 3086.33 eigval : 3090.74 3090.88 3093.49 3097.03 3098.55 3101.11 eigval : 3106.07 3107.70 3111.60 3121.55 3227.86 3270.37 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7164082 -19.4945 ... ... ... ... 112 2.0000 -0.4246111 -11.5543 113 2.0000 -0.4234052 -11.5214 114 2.0000 -0.4220784 -11.4853 115 2.0000 -0.4193918 -11.4122 116 2.0000 -0.4192661 -11.4088 117 2.0000 -0.3977421 -10.8231 118 2.0000 -0.3936044 -10.7105 119 2.0000 -0.3921248 -10.6703 120 2.0000 -0.3895996 -10.6015 121 2.0000 -0.3835380 -10.4366 122 2.0000 -0.3674852 -9.9998 123 1.9402 -0.3214220 -8.7463 124 1.0357 -0.3161829 -8.6038 (HOMO) 125 0.0202 -0.3089739 -8.4076 (LUMO) 126 0.0028 -0.3070688 -8.3558 127 0.0011 -0.3061822 -8.3316 128 -0.2744829 -7.4691 129 -0.2715548 -7.3894 130 -0.2712524 -7.3812 131 -0.2341362 -6.3712 132 -0.2331480 -6.3443 133 -0.2310098 -6.2861 134 -0.2227087 -6.0602 135 -0.1961307 -5.3370 ... ... ... 239 2.1357328 58.1162 ------------------------------------------------------------- HL-Gap 0.0072090 Eh 0.1962 eV Fermi-level -0.3157320 Eh -8.5915 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.297 27.655 7.810 2 42 Mo 5.098 0.332 374.911 39.824 3 7 N 2.679 -0.273 27.056 7.725 4 6 C 3.848 0.012 20.347 6.416 5 6 C 3.875 -0.021 20.910 6.502 6 7 N 3.554 -0.083 22.849 7.099 7 6 C 3.867 -0.019 20.877 6.497 8 6 C 3.864 0.017 20.243 6.398 9 6 C 3.849 -0.023 20.946 6.510 10 6 C 3.880 0.009 20.374 6.418 11 7 N 2.676 -0.282 27.285 7.758 12 1 H 0.923 0.045 2.388 2.417 13 1 H 0.923 0.036 2.501 2.473 14 1 H 0.924 0.084 1.941 2.179 15 1 H 0.923 0.077 2.009 2.217 16 1 H 0.923 0.053 2.284 2.364 17 1 H 0.923 0.039 2.457 2.451 18 1 H 0.924 0.084 1.938 2.177 19 1 H 0.924 0.078 1.998 2.211 20 1 H 0.923 0.047 2.363 2.404 21 1 H 0.922 0.047 2.355 2.400 22 1 H 0.924 0.079 1.994 2.208 23 1 H 0.924 0.080 1.981 2.201 24 6 C 3.812 0.014 20.337 6.419 25 6 C 3.807 -0.084 22.094 6.691 26 6 C 2.946 0.107 25.640 8.305 27 7 N 1.837 -0.367 30.407 8.172 28 6 C 2.885 0.185 24.046 8.039 29 7 N 1.836 -0.354 30.056 8.124 30 6 C 2.988 0.102 25.729 8.321 31 6 C 2.919 -0.059 29.477 8.903 32 6 C 2.916 -0.034 28.846 8.807 33 6 C 2.915 -0.036 28.891 8.814 34 6 C 2.915 -0.054 29.338 8.882 35 6 C 2.972 -0.031 28.762 8.797 36 6 C 3.803 0.021 20.223 6.402 37 6 C 3.808 -0.087 22.156 6.701 38 6 C 2.946 0.115 25.461 8.276 39 7 N 1.837 -0.354 30.067 8.126 40 6 C 2.884 0.169 24.357 8.091 41 7 N 1.836 -0.340 29.672 8.072 42 6 C 2.987 0.102 25.732 8.321 43 6 C 2.919 -0.058 29.439 8.898 44 6 C 2.916 -0.035 28.877 8.812 45 6 C 2.915 -0.036 28.903 8.816 46 6 C 2.915 -0.052 29.285 8.874 47 6 C 2.972 -0.019 28.474 8.753 48 6 C 3.829 0.020 20.222 6.398 49 6 C 3.813 -0.097 22.334 6.726 50 6 C 2.951 0.122 25.325 8.254 51 7 N 1.844 -0.341 29.706 8.077 52 6 C 2.889 0.158 24.591 8.130 53 7 N 1.837 -0.300 28.618 7.928 54 6 C 2.991 0.103 25.716 8.318 55 6 C 2.919 -0.048 29.202 8.862 56 6 C 2.917 -0.024 28.610 8.771 57 6 C 2.916 -0.029 28.725 8.789 58 6 C 2.914 -0.043 29.080 8.843 59 6 C 2.975 -0.023 28.574 8.768 60 1 H 0.924 0.089 1.885 2.147 61 1 H 0.923 0.015 2.811 2.622 62 1 H 0.925 0.051 2.308 2.376 63 1 H 0.924 0.050 2.326 2.385 64 1 H 0.925 -0.006 3.156 2.778 65 1 H 0.926 0.044 2.397 2.421 66 1 H 0.926 0.058 2.224 2.332 67 1 H 0.926 0.058 2.222 2.331 68 1 H 0.926 0.036 2.501 2.473 69 1 H 0.924 0.037 2.489 2.467 70 1 H 0.923 0.040 2.452 2.449 71 1 H 0.924 0.057 2.231 2.336 72 1 H 0.925 0.056 2.242 2.341 73 1 H 0.925 -0.004 3.128 2.766 74 1 H 0.926 0.047 2.356 2.400 75 1 H 0.926 0.057 2.239 2.340 76 1 H 0.926 0.058 2.221 2.330 77 1 H 0.926 0.043 2.414 2.430 78 1 H 0.923 0.038 2.469 2.457 79 1 H 0.923 0.051 2.308 2.376 80 1 H 0.924 0.110 1.699 2.039 81 1 H 0.925 0.037 2.486 2.466 82 1 H 0.925 0.007 2.942 2.682 83 1 H 0.926 0.062 2.173 2.305 84 1 H 0.926 0.067 2.119 2.277 85 1 H 0.926 0.064 2.157 2.297 86 1 H 0.926 0.041 2.434 2.440 87 7 N 3.385 -0.519 33.880 8.645 88 1 H 0.861 0.279 0.778 1.382 89 1 H 0.861 0.264 0.831 1.428 90 1 H 0.862 0.281 0.774 1.378 Mol. C6AA /au·bohr⁶ : 102638.575988 Mol. C8AA /au·bohr⁸ : 2779532.529092 Mol. α(0) /au : 508.834338 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 3.260 -- 2 Mo 1.021 24 C 1.018 8 C 1.000 2 42 Mo 5.839 -- 3 N 1.054 11 N 1.039 1 N 1.021 87 N 0.572 6 N 0.461 38 C 0.201 3 7 N 3.285 -- 2 Mo 1.054 48 C 1.020 4 C 1.005 4 6 C 3.986 -- 3 N 1.005 5 C 0.988 20 H 0.957 21 H 0.948 5 6 C 3.968 -- 4 C 0.988 6 N 0.967 23 H 0.963 22 H 0.950 6 7 N 3.504 -- 7 C 0.971 5 C 0.967 9 C 0.963 2 Mo 0.461 7 6 C 3.966 -- 8 C 0.985 6 N 0.971 15 H 0.962 14 H 0.947 8 6 C 3.988 -- 1 N 1.000 7 C 0.985 12 H 0.958 13 H 0.948 9 6 C 3.964 -- 10 C 0.987 19 H 0.963 6 N 0.963 18 H 0.950 10 6 C 3.988 -- 11 N 0.999 9 C 0.987 16 H 0.959 17 H 0.943 11 7 N 3.277 -- 2 Mo 1.039 36 C 1.024 10 C 0.999 12 1 H 0.997 -- 8 C 0.958 13 1 H 0.996 -- 8 C 0.948 14 1 H 0.992 -- 7 C 0.947 15 1 H 0.993 -- 7 C 0.962 16 1 H 0.996 -- 10 C 0.959 17 1 H 0.997 -- 10 C 0.943 18 1 H 0.992 -- 9 C 0.950 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.995 -- 4 C 0.957 21 1 H 0.995 -- 4 C 0.948 22 1 H 0.994 -- 5 C 0.950 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.976 -- 1 N 1.018 61 H 0.952 25 C 0.952 60 H 0.923 25 6 C 3.991 -- 26 C 1.019 62 H 0.966 63 H 0.954 24 C 0.952 26 6 C 3.849 -- 27 N 1.339 35 C 1.251 25 C 1.019 27 7 N 3.015 -- 28 C 1.352 26 C 1.339 28 6 C 3.961 -- 29 N 1.501 27 N 1.352 64 H 0.955 29 7 N 2.969 -- 28 C 1.501 30 C 1.220 30 6 C 3.959 -- 31 C 1.319 35 C 1.228 29 N 1.220 31 6 C 3.947 -- 32 C 1.485 30 C 1.319 65 H 0.968 32 6 C 3.935 -- 31 C 1.485 33 C 1.362 66 H 0.969 33 6 C 3.973 -- 34 C 1.508 32 C 1.362 67 H 0.968 34 6 C 3.939 -- 33 C 1.508 35 C 1.287 68 H 0.961 35 6 C 3.988 -- 34 C 1.287 26 C 1.251 30 C 1.228 36 6 C 3.985 -- 11 N 1.024 70 H 0.958 37 C 0.949 69 H 0.944 37 6 C 3.993 -- 38 C 1.018 72 H 0.968 71 H 0.960 36 C 0.949 38 6 C 3.961 -- 39 N 1.335 47 C 1.233 37 C 1.018 2 Mo 0.201 39 7 N 3.042 -- 40 C 1.339 38 C 1.335 40 6 C 3.974 -- 41 N 1.520 39 N 1.339 73 H 0.955 41 7 N 3.024 -- 40 C 1.520 42 C 1.218 42 6 C 3.974 -- 43 C 1.315 47 C 1.229 41 N 1.218 43 6 C 3.951 -- 44 C 1.489 42 C 1.315 74 H 0.968 44 6 C 3.941 -- 43 C 1.489 45 C 1.361 75 H 0.969 45 6 C 3.988 -- 46 C 1.507 44 C 1.361 76 H 0.968 46 6 C 3.985 -- 45 C 1.507 47 C 1.285 77 H 0.953 47 6 C 3.988 -- 46 C 1.285 38 C 1.233 42 C 1.229 48 6 C 3.981 -- 3 N 1.020 78 H 0.964 49 C 0.947 79 H 0.932 49 6 C 3.988 -- 50 C 1.029 81 H 0.971 48 C 0.947 80 H 0.912 50 6 C 3.906 -- 51 N 1.396 59 C 1.257 49 C 1.029 51 7 N 3.079 -- 50 C 1.396 52 C 1.334 52 6 C 3.963 -- 53 N 1.529 51 N 1.334 82 H 0.956 53 7 N 2.994 -- 52 C 1.529 54 C 1.243 54 6 C 3.963 -- 55 C 1.299 53 N 1.243 59 C 1.231 55 6 C 3.961 -- 56 C 1.517 54 C 1.299 83 H 0.966 58 C 0.106 56 6 C 3.957 -- 55 C 1.517 57 C 1.343 84 H 0.967 57 6 C 3.977 -- 58 C 1.529 56 C 1.343 85 H 0.968 58 6 C 3.951 -- 57 C 1.529 59 C 1.285 86 H 0.962 55 C 0.106 59 6 C 3.986 -- 58 C 1.285 50 C 1.257 54 C 1.231 60 1 H 0.991 -- 24 C 0.923 61 1 H 0.997 -- 24 C 0.952 62 1 H 0.997 -- 25 C 0.966 63 1 H 0.993 -- 25 C 0.954 64 1 H 0.999 -- 28 C 0.955 65 1 H 0.997 -- 31 C 0.968 66 1 H 0.996 -- 32 C 0.969 67 1 H 0.996 -- 33 C 0.968 68 1 H 0.999 -- 34 C 0.961 69 1 H 0.998 -- 36 C 0.944 70 1 H 0.996 -- 36 C 0.958 71 1 H 0.996 -- 37 C 0.960 72 1 H 0.996 -- 37 C 0.968 73 1 H 0.999 -- 40 C 0.955 74 1 H 0.997 -- 43 C 0.968 75 1 H 0.996 -- 44 C 0.969 76 1 H 0.996 -- 45 C 0.968 77 1 H 0.998 -- 46 C 0.953 78 1 H 0.996 -- 48 C 0.964 79 1 H 0.996 -- 48 C 0.932 80 1 H 0.983 -- 49 C 0.912 81 1 H 0.998 -- 49 C 0.971 82 1 H 0.999 -- 52 C 0.956 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.995 -- 56 C 0.967 85 1 H 0.995 -- 57 C 0.968 86 1 H 0.998 -- 58 C 0.962 87 7 N 3.304 -- 89 H 0.844 88 H 0.837 90 H 0.824 2 Mo 0.572 88 1 H 0.919 -- 87 N 0.837 89 1 H 0.929 -- 87 N 0.844 90 1 H 0.919 -- 87 N 0.824 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 2.926 -1.343 5.706 full: 3.197 -1.576 5.750 17.195 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -78.093 44.071 -26.105 -37.380 18.251 104.198 q+dip: -82.292 49.572 -23.266 -36.650 14.475 105.558 full: -86.716 48.008 -21.814 -39.430 17.286 108.530 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 724.7535277 center of mass at/Å : -4.9461821 1.7039592 3.7152985 moments of inertia/u·Å² : 0.4690660E+04 0.9889920E+04 0.1033922E+05 rotational constants/cm⁻¹ : 0.3593872E-02 0.1704527E-02 0.1630456E-02 * 91 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9343841 2 42 Mo 3 7 N 1.9330429 3 7 N 4 6 C 1.4438516 4 6 C 5 6 C 1.5320037 5 6 C 6 7 N 1.4688121 6 7 N 7 6 C 1.4660614 1 7 N 8 6 C 1.4507959 7 6 C 8 6 C 1.5330863 6 7 N 9 6 C 1.4704068 9 6 C 10 6 C 1.5309130 2 42 Mo 11 7 N 1.9428494 (max) 10 6 C 11 7 N 1.4502470 8 6 C 12 1 H 1.1011389 8 6 C 13 1 H 1.1028387 7 6 C 14 1 H 1.0938942 7 6 C 15 1 H 1.0982889 10 6 C 16 1 H 1.0994347 10 6 C 17 1 H 1.1018236 9 6 C 18 1 H 1.0933079 9 6 C 19 1 H 1.0968139 4 6 C 20 1 H 1.1003284 4 6 C 21 1 H 1.1048409 5 6 C 22 1 H 1.0920733 5 6 C 23 1 H 1.0972262 1 7 N 24 6 C 1.4337784 26 6 C 27 7 N 1.3442117 27 7 N 28 6 C 1.3302053 28 6 C 29 7 N 1.3030967 29 7 N 30 6 C 1.3650899 30 6 C 31 6 C 1.3997376 31 6 C 32 6 C 1.3772643 32 6 C 33 6 C 1.3957191 33 6 C 34 6 C 1.3746192 26 6 C 35 6 C 1.4193246 30 6 C 35 6 C 1.4275653 34 6 C 35 6 C 1.4085740 11 7 N 36 6 C 1.4317335 38 6 C 39 7 N 1.3444709 39 7 N 40 6 C 1.3326537 40 6 C 41 7 N 1.2999198 41 7 N 42 6 C 1.3649622 42 6 C 43 6 C 1.4007184 43 6 C 44 6 C 1.3765503 44 6 C 45 6 C 1.3959333 45 6 C 46 6 C 1.3745834 38 6 C 47 6 C 1.4222909 42 6 C 47 6 C 1.4258463 46 6 C 47 6 C 1.4078017 3 7 N 48 6 C 1.4349054 49 6 C 50 6 C 1.4887081 50 6 C 51 7 N 1.3322272 51 7 N 52 6 C 1.3332862 52 6 C 53 7 N 1.2990442 53 7 N 54 6 C 1.3590506 54 6 C 55 6 C 1.4036350 55 6 C 56 6 C 1.3727848 56 6 C 57 6 C 1.3996704 57 6 C 58 6 C 1.3717771 50 6 C 59 6 C 1.4159948 54 6 C 59 6 C 1.4259623 58 6 C 59 6 C 1.4083828 24 6 C 60 1 H 1.0908757 24 6 C 61 1 H 1.1046056 25 6 C 62 1 H 1.0882601 25 6 C 63 1 H 1.0938233 28 6 C 64 1 H 1.0865123 31 6 C 65 1 H 1.0786732 32 6 C 66 1 H 1.0789278 33 6 C 67 1 H 1.0793198 34 6 C 68 1 H 1.0789100 36 6 C 69 1 H 1.0973201 36 6 C 70 1 H 1.1011880 37 6 C 71 1 H 1.0919293 37 6 C 72 1 H 1.0882889 40 6 C 73 1 H 1.0875680 43 6 C 74 1 H 1.0788768 44 6 C 75 1 H 1.0790719 45 6 C 76 1 H 1.0795987 46 6 C 77 1 H 1.0786993 48 6 C 78 1 H 1.0989407 48 6 C 79 1 H 1.0998764 49 6 C 80 1 H 1.0933163 49 6 C 81 1 H 1.0879336 52 6 C 82 1 H 1.0860295 55 6 C 83 1 H 1.0782778 56 6 C 84 1 H 1.0790171 57 6 C 85 1 H 1.0792869 58 6 C 86 1 H 1.0787633 87 7 N 88 1 H 1.0228234 87 7 N 89 1 H 1.0212242 (min) 87 7 N 90 1 H 1.0282992 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0904077 1.1048409 1.0782778 6 C 6 C 25 1.4195779 1.5330863 1.3717771 1 H 7 N 3 1.0241156 1.0282992 1.0212242 6 C 7 N 21 1.3837529 1.4704068 1.2990442 7 N 42 Mo 3 1.9367588 1.9428494 1.9330429 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -18.41 18.95 26.98 28.34 33.85 37.04 eigval : 43.95 48.26 50.48 63.66 70.96 76.72 eigval : 77.31 82.14 94.13 111.79 118.58 126.47 eigval : 139.24 153.03 157.89 165.97 172.33 177.27 eigval : 183.17 188.45 201.88 221.99 228.91 233.98 eigval : 240.66 243.36 255.55 263.57 272.17 279.10 eigval : 281.21 292.32 303.88 311.03 323.24 361.58 eigval : 362.75 368.49 382.34 386.06 390.83 408.85 eigval : 412.32 421.80 428.82 433.91 438.60 439.99 eigval : 443.63 449.89 455.39 469.75 481.77 484.84 eigval : 487.92 497.88 498.55 508.12 510.28 519.93 eigval : 524.01 525.96 529.52 539.26 564.82 572.66 eigval : 581.18 594.12 599.98 612.69 614.73 620.08 eigval : 635.68 666.60 719.24 720.50 733.13 737.29 eigval : 739.55 748.41 757.78 758.68 761.94 765.33 eigval : 786.33 802.32 802.62 807.48 822.33 848.05 eigval : 850.95 853.94 857.33 862.45 868.22 873.70 eigval : 887.47 890.86 893.43 896.86 898.39 899.43 eigval : 901.44 902.38 905.44 913.78 916.27 922.78 eigval : 923.07 945.36 953.06 960.14 961.97 985.71 eigval : 1000.52 1005.02 1005.76 1030.18 1034.69 1038.41 eigval : 1050.65 1057.61 1058.56 1062.90 1065.65 1071.45 eigval : 1074.70 1076.17 1077.53 1090.28 1105.75 1111.29 eigval : 1126.15 1129.83 1138.25 1141.73 1143.21 1146.38 eigval : 1169.03 1175.03 1176.42 1177.21 1178.79 1185.76 eigval : 1187.52 1196.54 1200.71 1204.80 1207.36 1209.45 eigval : 1222.46 1225.47 1228.77 1233.45 1234.71 1236.67 eigval : 1240.19 1241.64 1243.04 1244.89 1245.96 1252.42 eigval : 1264.84 1277.67 1282.49 1297.06 1308.77 1310.09 eigval : 1312.55 1315.07 1317.84 1318.86 1320.60 1323.13 eigval : 1324.99 1329.02 1330.89 1333.50 1341.43 1343.61 eigval : 1346.62 1347.31 1351.78 1357.41 1362.63 1365.55 eigval : 1374.96 1413.02 1416.97 1420.57 1424.14 1433.47 eigval : 1436.86 1438.54 1444.08 1446.31 1448.88 1451.66 eigval : 1453.52 1453.96 1456.41 1466.65 1477.95 1479.52 eigval : 1492.00 1492.05 1496.35 1498.92 1506.21 1519.02 eigval : 1525.68 1528.08 1537.30 1572.88 1577.99 1585.80 eigval : 2796.14 2807.39 2811.19 2818.57 2843.39 2857.67 eigval : 2864.64 2866.19 2879.30 2883.83 2894.17 2899.42 eigval : 2912.11 2915.22 2948.69 2955.93 2958.11 2964.55 eigval : 2973.90 2974.39 2985.27 2988.21 2992.11 3005.61 eigval : 3019.43 3020.85 3021.97 3083.11 3083.52 3086.33 eigval : 3090.74 3090.88 3093.49 3097.03 3098.55 3101.11 eigval : 3106.07 3107.70 3111.60 3121.55 3227.86 3270.37 reduced masses (amu) 1: 13.86 2: 19.65 3: 21.60 4: 20.89 5: 11.87 6: 19.70 7: 21.06 8: 14.11 9: 14.97 10: 15.66 11: 12.33 12: 17.44 13: 12.03 14: 11.56 15: 11.19 16: 15.58 17: 15.31 18: 12.93 19: 14.99 20: 12.07 21: 11.63 22: 14.13 23: 19.45 24: 21.88 25: 16.56 26: 13.35 27: 15.97 28: 12.90 29: 11.33 30: 12.35 31: 11.41 32: 15.74 33: 12.13 34: 18.30 35: 12.60 36: 18.46 37: 13.64 38: 13.66 39: 12.23 40: 16.13 41: 10.83 42: 15.13 43: 13.00 44: 13.93 45: 16.14 46: 19.00 47: 13.03 48: 11.77 49: 10.98 50: 11.37 51: 14.18 52: 17.78 53: 15.72 54: 14.33 55: 10.18 56: 10.90 57: 9.86 58: 9.85 59: 10.15 60: 9.85 61: 10.65 62: 10.03 63: 10.99 64: 8.10 65: 11.02 66: 13.67 67: 9.44 68: 12.83 69: 12.73 70: 10.72 71: 12.35 72: 14.82 73: 11.51 74: 11.80 75: 15.81 76: 10.61 77: 9.91 78: 10.30 79: 11.03 80: 9.99 81: 10.28 82: 10.29 83: 10.66 84: 10.58 85: 9.97 86: 3.40 87: 10.78 88: 10.69 89: 9.87 90: 11.26 91: 10.73 92: 4.61 93: 4.76 94: 7.89 95: 4.26 96: 6.04 97: 6.24 98: 11.29 99: 11.33 100: 11.36 101: 5.10 102: 6.09 103: 4.22 104: 5.21 105: 3.82 106: 3.63 107: 8.24 108: 9.70 109: 8.31 110: 5.91 111: 5.56 112: 4.93 113: 4.86 114: 5.97 115: 8.23 116: 6.13 117: 4.10 118: 3.35 119: 3.34 120: 6.31 121: 5.67 122: 8.48 123: 9.53 124: 8.40 125: 9.20 126: 10.75 127: 7.11 128: 7.07 129: 7.24 130: 8.16 131: 8.72 132: 8.33 133: 7.72 134: 7.83 135: 7.56 136: 9.67 137: 9.85 138: 7.15 139: 6.75 140: 6.24 141: 8.54 142: 8.20 143: 6.78 144: 7.21 145: 6.50 146: 6.08 147: 6.47 148: 5.42 149: 5.23 150: 6.03 151: 3.55 152: 5.22 153: 2.79 154: 4.60 155: 4.31 156: 6.94 157: 6.47 158: 5.22 159: 5.96 160: 8.52 161: 7.48 162: 9.39 163: 4.23 164: 5.54 165: 4.53 166: 5.07 167: 4.65 168: 4.17 169: 5.37 170: 5.53 171: 5.56 172: 5.22 173: 5.27 174: 4.29 175: 5.13 176: 5.00 177: 4.20 178: 4.50 179: 4.31 180: 4.31 181: 8.16 182: 6.63 183: 8.10 184: 9.04 185: 5.04 186: 4.47 187: 5.58 188: 7.15 189: 6.26 190: 8.70 191: 4.70 192: 7.57 193: 5.00 194: 8.30 195: 8.53 196: 9.22 197: 10.41 198: 9.96 199: 10.42 200: 9.06 201: 7.65 202: 7.66 203: 9.59 204: 9.55 205: 2.18 206: 7.49 207: 3.99 208: 2.60 209: 1.95 210: 2.02 211: 4.01 212: 4.99 213: 4.48 214: 3.82 215: 2.81 216: 1.91 217: 3.08 218: 1.89 219: 5.36 220: 6.73 221: 10.73 222: 11.06 223: 11.29 224: 11.50 225: 11.66 226: 11.47 227: 11.50 228: 11.52 229: 1.85 230: 1.80 231: 1.75 232: 1.83 233: 1.75 234: 1.83 235: 1.56 236: 1.54 237: 1.57 238: 1.59 239: 1.66 240: 1.73 241: 1.74 242: 1.74 243: 1.76 244: 1.71 245: 1.74 246: 1.74 247: 1.73 248: 1.75 249: 1.75 250: 1.76 251: 1.71 252: 1.76 253: 1.72 254: 1.72 255: 1.76 256: 1.76 257: 1.76 258: 1.76 259: 1.81 260: 1.80 261: 1.82 262: 1.85 263: 1.85 264: 1.87 265: 1.90 266: 1.90 267: 1.88 268: 1.98 269: 2.09 270: 1.39 IR intensities (km·mol⁻¹) 1: 0.21 2: 10.31 3: 3.00 4: 0.31 5: 10.66 6: 6.08 7: 5.58 8: 5.71 9: 2.65 10: 2.70 11: 7.88 12: 1.03 13: 3.01 14: 4.78 15: 2.09 16: 7.91 17: 19.18 18: 4.27 19: 1.94 20: 0.33 21: 16.68 22: 1.46 23: 9.42 24: 7.46 25: 5.02 26: 27.48 27: 22.78 28: 9.14 29: 6.27 30: 4.01 31: 3.12 32: 41.46 33: 5.33 34: 21.74 35: 25.04 36: 10.31 37: 11.29 38: 43.11 39: 6.83 40: 60.62 41: 13.68 42: 17.24 43: 4.98 44: 24.67 45: 19.73 46: 8.60 47: 3.30 48: 1.45 49: 9.24 50: 1.55 51: 4.86 52: 7.92 53: 19.04 54: 7.68 55: 9.92 56: 7.66 57: 2.40 58: 9.15 59: 0.92 60: 21.34 61: 0.33 62: 28.66 63: 30.18 64: 36.90 65: 47.91 66: 43.11 67: 34.41 68: 33.63 69: 50.55 70: 19.56 71: 34.84 72: 22.69 73: 11.10 74: 4.74 75: 33.48 76: 4.03 77: 54.36 78: 28.17 79: 4.62 80: 30.94 81: 7.39 82: 17.20 83: 29.91 84: 22.65 85: 8.03 86: 41.77 87: 20.25 88: 18.05 89: 34.41 90: 34.28 91: 20.70 92: 72.96 93:155.40 94: 4.53 95: 70.48 96: 57.43 97: 85.16 98: 2.95 99: 3.04 100: 2.74 101:140.62 102: 20.30 103: 32.63 104: 43.23 105: 38.63 106: 19.92 107: 34.80 108: 36.74 109: 9.81 110: 27.48 111: 8.97 112: 16.13 113: 50.07 114:100.76 115: 43.85 116: 9.54 117: 23.48 118: 2.51 119: 0.29 120:260.24 121:100.62 122: 32.25 123: 50.61 124: 35.36 125: 27.63 126: 35.51 127: 58.43 128: 28.24 129: 48.56 130: 10.29 131: 93.64 132: 17.08 133: 10.06 134: 21.13 135: 36.06 136:118.02 137: 58.21 138: 13.50 139: 27.29 140: 35.26 141: 12.47 142: 13.35 143: 38.06 144: 39.33 145: 7.31 146: 66.35 147: 75.24 148: 56.94 149: 44.44 150:146.74 151: 53.10 152: 9.77 153: 31.12 154: 17.20 155: 13.02 156:110.12 157: 29.70 158: 3.80 159: 4.56 160: 14.08 161: 6.92 162: 9.93 163: 87.22 164: 29.90 165: 20.43 166: 78.89 167: 15.72 168: 83.32 169: 11.09 170: 0.99 171: 33.39 172: 56.34 173: 23.07 174: 94.96 175: 52.27 176:135.34 177:103.44 178:587.68 179:133.85 180: 59.14 181: 14.68 182:136.98 183:106.37 184: 94.87 185: 23.04 186: 0.46 187:255.56 188:333.86 189:364.10 190:****** 191: 43.38 192:253.62 193: 14.46 194: 50.58 195: 14.64 196: 96.78 197:105.74 198: 81.95 199:119.40 200:269.90 201:477.47 202: 73.89 203:141.55 204:996.47 205: 57.37 206: 4.80 207:212.15 208:187.10 209: 3.60 210: 24.50 211:292.08 212:624.01 213:310.86 214:167.62 215:181.79 216: 14.17 217:256.64 218: 1.17 219:171.74 220: 88.17 221:325.09 222: 11.52 223:554.42 224:****** 225:989.63 226:390.43 227:286.34 228:241.36 229:110.43 230:219.14 231:278.38 232: 10.44 233:169.36 234: 7.04 235:197.63 236: 88.94 237:122.10 238:101.19 239:176.20 240: 34.32 241:226.39 242:255.15 243:140.98 244: 29.00 245: 27.20 246: 6.56 247:200.63 248: 77.79 249:123.01 250:105.04 251: 86.96 252:156.95 253: 27.12 254: 62.30 255:191.60 256: 11.07 257: 27.12 258: 5.81 259: 32.10 260: 11.95 261: 40.33 262:108.66 263:281.38 264:308.89 265:108.53 266:130.01 267:263.48 268: 52.75 269: 19.93 270: 91.51 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: 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267: 0.00 268: 0.00 269: 0.00 270: 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 inverting freq 1 18.409882463657159 ................................................... : SETUP : :.................................................: : # frequencies 264 : : # 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 18.41 -2.02703 ( 1.80%) -1.35250 ( 98.20%) -1.36468 2 18.95 -2.00995 ( 2.02%) -1.34396 ( 97.98%) -1.35742 3 26.98 -1.80091 ( 7.81%) -1.23934 ( 92.19%) -1.28320 4 28.34 -1.77170 ( 9.36%) -1.22472 ( 90.64%) -1.27589 5 33.85 -1.66660 ( 17.36%) -1.17207 ( 82.64%) -1.25794 6 37.04 -1.61340 ( 23.15%) -1.14541 ( 76.85%) -1.25374 7 43.95 -1.51244 ( 37.37%) -1.09477 ( 62.63%) -1.25087 8 48.26 -1.45719 ( 46.46%) -1.06703 ( 53.54%) -1.24831 9 50.48 -1.43066 ( 50.96%) -1.05370 ( 49.04%) -1.24579 10 63.66 -1.29405 ( 72.44%) -0.98497 ( 27.56%) -1.20887 11 70.96 -1.23030 ( 80.23%) -0.95282 ( 19.77%) -1.17544 12 76.72 -1.18458 ( 84.72%) -0.92972 ( 15.28%) -1.14563 13 77.31 -1.18012 ( 85.11%) -0.92746 ( 14.89%) -1.14249 14 82.14 -1.14465 ( 87.93%) -0.90950 ( 12.07%) -1.11626 15 94.13 -1.06510 ( 92.63%) -0.86913 ( 7.37%) -1.05065 16 111.79 -0.96530 ( 96.15%) -0.81820 ( 3.85%) -0.95964 17 118.58 -0.93125 ( 96.94%) -0.80073 ( 3.06%) -0.92725 18 126.47 -0.89417 ( 97.62%) -0.78164 ( 2.38%) -0.89148 19 139.24 -0.83907 ( 98.36%) -0.75314 ( 1.64%) -0.83767 20 153.03 -0.78539 ( 98.87%) -0.72517 ( 1.13%) -0.78471 21 157.89 -0.76770 ( 99.00%) -0.71590 ( 1.00%) -0.76719 22 165.97 -0.73961 ( 99.18%) -0.70112 ( 0.82%) -0.73929 23 172.33 -0.71852 ( 99.30%) -0.68998 ( 0.70%) -0.71832 24 177.27 -0.70272 ( 99.37%) -0.68161 ( 0.63%) -0.70259 25 183.17 -0.68451 ( 99.45%) -0.67191 ( 0.55%) -0.68444 26 188.45 -0.66875 ( 99.51%) -0.66349 ( 0.49%) -0.66872 27 201.88 -0.63085 ( 99.63%) -0.64309 ( 0.37%) -0.63089 28 221.99 -0.57925 ( 99.74%) -0.61497 ( 0.26%) -0.57934 29 228.91 -0.56274 ( 99.77%) -0.60587 ( 0.23%) -0.56284 30 233.98 -0.55103 ( 99.79%) -0.59938 ( 0.21%) -0.55113 31 240.66 -0.53607 ( 99.81%) -0.59104 ( 0.19%) -0.53617 32 243.36 -0.53017 ( 99.82%) -0.58774 ( 0.18%) -0.53027 33 255.55 -0.50447 ( 99.85%) -0.57327 ( 0.15%) -0.50457 34 263.57 -0.48838 ( 99.87%) -0.56411 ( 0.13%) -0.48848 35 272.17 -0.47179 ( 99.89%) -0.55460 ( 0.11%) -0.47189 36 279.10 -0.45891 ( 99.90%) -0.54715 ( 0.10%) -0.45900 37 281.21 -0.45507 ( 99.90%) -0.54492 ( 0.10%) -0.45516 38 292.32 -0.43544 ( 99.91%) -0.53343 ( 0.09%) -0.43552 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.171E+19 25058.702 158.766 153.974 ROT 0.529E+08 888.752 2.981 38.322 INT 0.903E+26 25947.455 161.747 192.297 TR 0.189E+29 1481.254 4.968 45.601 TOT 27428.7087 166.7153 237.8979 995.3648 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.437104E-01 0.764345E+00 0.113033E+00 0.651312E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.271968625895 Eh :: ::.................................................:: :: total energy -132.923280279834 Eh :: :: zero point energy 0.720634196196 Eh :: :: G(RRHO) w/o ZPVE -0.069322542258 Eh :: :: G(RRHO) contrib. 0.651311653938 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.923280279834 Eh | | TOTAL ENTHALPY -132.158935654098 Eh | | TOTAL FREE ENERGY -132.271968625895 Eh | | GRADIENT NORM 0.000358984035 Eh/α | | HOMO-LUMO GAP 0.196165842490 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:27.912 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.038 sec * cpu-time: 0 d, 0 h, 3 min, 46.676 sec * ratio c/w: 7.806 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.106 sec * cpu-time: 0 d, 0 h, 0 min, 0.762 sec * ratio c/w: 7.213 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.338 sec * cpu-time: 0 d, 0 h, 0 min, 42.677 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.452 sec * cpu-time: 0 d, 0 h, 3 min, 2.237 sec * ratio c/w: 7.770 speedup