----------------------------------------------------------- | ===================== | | 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 12:29:00.382 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 ................................................... : SETUP : :.................................................: : # basis functions 253 : : # atomic orbitals 252 : : # shells 144 : : # electrons 275 : : 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 -154.8888586 -0.154889E+03 0.661E+00 1.63 0.0 T 2 -152.2681827 0.262068E+01 0.659E+00 0.06 1.0 T 3 -156.4739319 -0.420575E+01 0.320E+00 1.14 1.0 T 4 -156.6685196 -0.194588E+00 0.245E+00 0.85 1.0 T 5 -156.7162709 -0.477514E-01 0.124E+00 0.37 1.0 T 6 -156.5921526 0.124118E+00 0.135E+00 0.26 1.0 T 7 -156.6968955 -0.104743E+00 0.152E+00 0.46 1.0 T 8 -156.7117382 -0.148427E-01 0.791E-01 0.52 1.0 T 9 -156.7250510 -0.133129E-01 0.317E-01 0.28 1.0 T 10 -156.7267500 -0.169900E-02 0.143E-01 0.22 1.0 T 11 -156.7268506 -0.100531E-03 0.200E-01 0.18 1.0 T 12 -156.7274952 -0.644597E-03 0.136E-01 0.10 1.0 T 13 -156.7279656 -0.470400E-03 0.280E-02 0.13 1.0 T 14 -156.7279729 -0.733162E-05 0.257E-02 0.13 1.0 T 15 -156.7279839 -0.109918E-04 0.965E-03 0.13 1.1 T 16 -156.7279867 -0.274953E-05 0.415E-03 0.13 2.5 T 17 -156.7279867 -0.603194E-07 0.549E-03 0.13 1.9 T 18 -156.7279869 -0.228134E-06 0.394E-03 0.13 2.7 T 19 -156.7279873 -0.310564E-06 0.617E-04 0.13 17.0 T 20 -156.7279873 -0.176434E-07 0.340E-04 0.13 30.9 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8640337 -23.5116 ... ... ... ... 132 2.0000 -0.4229679 -11.5095 133 2.0000 -0.4186612 -11.3924 134 2.0000 -0.4061987 -11.0532 135 2.0000 -0.3986831 -10.8487 136 2.0000 -0.3913473 -10.6491 137 2.0000 -0.3715516 -10.1104 138 0.9195 -0.3391621 -9.2291 (HOMO) 139 0.0805 -0.3345333 -9.1031 (LUMO) 140 0.0000 -0.3221353 -8.7657 141 -0.3212836 -8.7426 142 -0.3180943 -8.6558 143 -0.3091520 -8.4125 ... ... ... 252 1.4040579 38.2064 ------------------------------------------------------------- HL-Gap 0.0046287 Eh 0.1260 eV Fermi-level -0.3461041 Eh -9.4180 eV SCC (total) 0 d, 0 h, 0 min, 0.194 sec SCC setup ... 0 min, 0.002 sec ( 0.912%) Dispersion ... 0 min, 0.001 sec ( 0.730%) classical contributions ... 0 min, 0.000 sec ( 0.103%) integral evaluation ... 0 min, 0.011 sec ( 5.723%) iterations ... 0 min, 0.152 sec ( 78.171%) molecular gradient ... 0 min, 0.027 sec ( 14.056%) printout ... 0 min, 0.001 sec ( 0.290%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.947137174306 Eh :: :: total w/o Gsasa/hb -154.910076246681 Eh :: :: gradient norm 0.076271228738 Eh/a0 :: :: HOMO-LUMO gap 0.125954243430 eV :: ::.................................................:: :: SCC energy -156.727987267979 Eh :: :: -> isotropic ES 0.306823445105 Eh :: :: -> anisotropic ES -0.011035925705 Eh :: :: -> anisotropic XC 0.057192497723 Eh :: :: -> dispersion -0.132697561763 Eh :: :: -> Gsolv -0.091132588897 Eh :: :: -> Gelec -0.054071661272 Eh :: :: -> Gsasa -0.041584807497 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.773307360573 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999695 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 273 : : ANC micro-cycles 20 : : degrees of freedom 267 : :.................................................: : 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 9.9633726561860012E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010066 0.010093 0.010222 0.010357 0.010388 0.010671 0.010724 0.010893 0.010967 0.011083 0.011210 Highest eigenvalues 2.076861 2.084043 2.091800 2.111541 2.118202 2.122503 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -156.7279873 -0.156728E+03 0.159E-04 0.13 0.0 T 2 -156.7279873 0.122110E-07 0.780E-04 0.13 13.4 T 3 -156.7279873 -0.126824E-07 0.826E-05 0.13 127.0 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.027 sec * total energy : -154.9471372 Eh change -0.2879261E-08 Eh gradient norm : 0.0762696 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4147175 α lambda -0.1678626E-01 maximum displ.: 0.1576999 α in ANC's #45, #59, #58, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -156.8070971 -0.156807E+03 0.326E-01 0.08 0.0 T 2 -156.7821988 0.248983E-01 0.106E+00 0.48 1.0 T 3 -156.8077717 -0.255729E-01 0.318E-01 0.28 1.0 T 4 -156.8109338 -0.316211E-02 0.108E-01 0.11 1.0 T 5 -156.8094074 0.152640E-02 0.226E-01 0.09 1.0 T 6 -156.8105206 -0.111314E-02 0.119E-01 0.18 1.0 T 7 -156.8112115 -0.690959E-03 0.155E-02 0.12 1.0 T 8 -156.8111956 0.159445E-04 0.251E-02 0.13 1.0 T 9 -156.8112144 -0.187757E-04 0.589E-03 0.13 1.8 T 10 -156.8112144 -0.980975E-09 0.295E-03 0.13 3.6 T 11 -156.8112146 -0.267898E-06 0.206E-03 0.13 5.1 T 12 -156.8112147 -0.460213E-07 0.101E-03 0.13 10.4 T 13 -156.8112147 -0.593585E-08 0.545E-04 0.13 19.2 T 14 -156.8112147 -0.776652E-09 0.478E-04 0.13 22.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.027 sec * total energy : -154.9589293 Eh change -0.1179210E-01 Eh gradient norm : 0.0296759 Eh/α predicted -0.9840034E-02 ( -16.55%) displ. norm : 0.5048057 α lambda -0.8297547E-02 maximum displ.: 0.1730003 α in ANC's #22, #37, #35, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -156.8474399 -0.156847E+03 0.676E-01 0.04 0.0 T 2 -156.8036304 0.438095E-01 0.210E+00 0.74 1.0 T 3 -156.8562999 -0.526695E-01 0.469E-01 0.54 1.0 T 4 -156.8601362 -0.383636E-02 0.393E-01 0.32 1.0 T 5 -156.8624131 -0.227681E-02 0.240E-01 0.22 1.0 T 6 -156.8641277 -0.171463E-02 0.538E-02 0.12 1.0 T 7 -156.8632422 0.885516E-03 0.154E-01 0.08 1.0 T 8 -156.8641147 -0.872518E-03 0.391E-02 0.11 1.0 T 9 -156.8641455 -0.307777E-04 0.248E-02 0.12 1.0 T 10 -156.8641521 -0.661268E-05 0.191E-02 0.12 1.0 T 11 -156.8641613 -0.926442E-05 0.581E-03 0.12 1.8 T 12 -156.8641623 -0.944294E-06 0.656E-04 0.11 16.0 T 13 -156.8641623 -0.181704E-07 0.459E-04 0.11 22.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.027 sec * total energy : -154.9630895 Eh change -0.4160214E-02 Eh gradient norm : 0.0255074 Eh/α predicted -0.5206003E-02 ( 25.14%) displ. norm : 0.4881340 α lambda -0.5426771E-02 maximum displ.: 0.2301329 α in ANC's #45, #22, #23, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -156.8749101 -0.156875E+03 0.272E-01 0.09 0.0 T 2 -156.8536736 0.212365E-01 0.931E-01 0.27 1.0 T 3 -156.8748602 -0.211866E-01 0.263E-01 0.15 1.0 T 4 -156.8726387 0.222144E-02 0.356E-01 0.06 1.0 T 5 -156.8758594 -0.322068E-02 0.174E-01 0.17 1.0 T 6 -156.8774763 -0.161684E-02 0.718E-02 0.14 1.0 T 7 -156.8776522 -0.175962E-03 0.629E-02 0.13 1.0 T 8 -156.8777943 -0.142048E-03 0.309E-02 0.12 1.0 T 9 -156.8778372 -0.428977E-04 0.421E-03 0.11 2.5 T 10 -156.8778356 0.160803E-05 0.760E-03 0.11 1.4 T 11 -156.8778381 -0.256279E-05 0.145E-03 0.11 7.2 T 12 -156.8778381 0.389277E-07 0.245E-03 0.11 4.3 T 13 -156.8778382 -0.110371E-06 0.620E-04 0.11 16.9 T 14 -156.8778382 -0.153378E-08 0.399E-04 0.11 26.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.027 sec * total energy : -154.9650202 Eh change -0.1930714E-02 Eh gradient norm : 0.0257656 Eh/α predicted -0.3359928E-02 ( 74.03%) displ. norm : 0.2631873 α lambda -0.2549198E-02 maximum displ.: 0.1049577 α in ANC's #22, #15, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -156.8654122 -0.156865E+03 0.205E-01 0.08 0.0 T 2 -156.8616081 0.380406E-02 0.622E-01 0.28 1.0 T 3 -156.8652260 -0.361795E-02 0.143E-01 0.16 1.0 T 4 -156.8657611 -0.535035E-03 0.945E-02 0.08 1.0 T 5 -156.8661979 -0.436791E-03 0.720E-02 0.12 1.0 T 6 -156.8662614 -0.635595E-04 0.739E-02 0.10 1.0 T 7 -156.8663679 -0.106499E-03 0.223E-02 0.11 1.0 T 8 -156.8663763 -0.833499E-05 0.761E-03 0.11 1.4 T 9 -156.8663767 -0.388967E-06 0.428E-03 0.11 2.5 T 10 -156.8663775 -0.808053E-06 0.172E-03 0.10 6.1 T 11 -156.8663776 -0.173769E-06 0.102E-03 0.10 10.3 T 12 -156.8663776 -0.168981E-07 0.254E-04 0.10 41.3 T 13 -156.8663777 -0.253928E-08 0.167E-04 0.10 62.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.027 sec * total energy : -154.9669144 Eh change -0.1894208E-02 Eh gradient norm : 0.0119520 Eh/α predicted -0.1362886E-02 ( -28.05%) displ. norm : 0.4654358 α lambda -0.2018903E-02 maximum displ.: 0.1995090 α in ANC's #22, #12, #7, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -156.8532363 -0.156853E+03 0.336E-01 0.05 0.0 T 2 -156.8435796 0.965666E-02 0.106E+00 0.48 1.0 T 3 -156.8523471 -0.876741E-02 0.288E-01 0.28 1.0 T 4 -156.8563099 -0.396286E-02 0.176E-01 0.12 1.0 T 5 -156.8564730 -0.163128E-03 0.130E-01 0.08 1.0 T 6 -156.8569523 -0.479262E-03 0.495E-02 0.10 1.0 T 7 -156.8567511 0.201219E-03 0.841E-02 0.08 1.0 T 8 -156.8570051 -0.253975E-03 0.114E-02 0.10 1.0 T 9 -156.8570040 0.101040E-05 0.822E-03 0.10 1.3 T 10 -156.8570083 -0.426197E-05 0.227E-03 0.09 4.6 T 11 -156.8570085 -0.228999E-06 0.188E-03 0.09 5.6 T 12 -156.8570085 0.181422E-07 0.204E-03 0.09 5.1 T 13 -156.8570087 -0.155608E-06 0.340E-04 0.10 30.8 T 14 -156.8570087 0.364460E-08 0.326E-04 0.10 32.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.027 sec * total energy : -154.9682578 Eh change -0.1343430E-02 Eh gradient norm : 0.0079419 Eh/α predicted -0.1228129E-02 ( -8.58%) displ. norm : 0.3825767 α lambda -0.8387596E-03 maximum displ.: 0.1698846 α in ANC's #12, #22, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -156.8552867 -0.156855E+03 0.204E-01 0.06 0.0 T 2 -156.8461618 0.912487E-02 0.767E-01 0.36 1.0 T 3 -156.8532181 -0.705631E-02 0.264E-01 0.21 1.0 T 4 -156.8569032 -0.368508E-02 0.114E-01 0.10 1.0 T 5 -156.8571270 -0.223836E-03 0.596E-02 0.08 1.0 T 6 -156.8571264 0.569507E-06 0.554E-02 0.08 1.0 T 7 -156.8572007 -0.742988E-04 0.592E-03 0.09 1.8 T 8 -156.8572011 -0.338644E-06 0.325E-03 0.09 3.2 T 9 -156.8572011 -0.507845E-07 0.316E-03 0.09 3.3 T 10 -156.8572015 -0.385349E-06 0.225E-03 0.09 4.7 T 11 -156.8572016 -0.109231E-06 0.699E-04 0.09 15.0 T 12 -156.8572016 0.207990E-08 0.492E-04 0.09 21.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.028 sec * total energy : -154.9688590 Eh change -0.6011919E-03 Eh gradient norm : 0.0082527 Eh/α predicted -0.4807636E-03 ( -20.03%) displ. norm : 0.3819877 α lambda -0.6700024E-03 maximum displ.: 0.2022103 α in ANC's #12, #7, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -156.8613028 -0.156861E+03 0.128E-01 0.07 0.0 T 2 -156.8555981 0.570465E-02 0.511E-01 0.23 1.0 T 3 -156.8604587 -0.486056E-02 0.166E-01 0.13 1.0 T 4 -156.8603420 0.116624E-03 0.143E-01 0.05 1.0 T 5 -156.8618151 -0.147305E-02 0.680E-02 0.09 1.0 T 6 -156.8618656 -0.505326E-04 0.431E-02 0.08 1.0 T 7 -156.8618923 -0.267126E-04 0.273E-02 0.09 1.0 T 8 -156.8619089 -0.165724E-04 0.157E-02 0.09 1.0 T 9 -156.8619197 -0.107706E-04 0.422E-03 0.09 2.5 T 10 -156.8619205 -0.788543E-06 0.143E-03 0.08 7.3 T 11 -156.8619206 -0.100376E-06 0.840E-04 0.08 12.5 T 12 -156.8619206 -0.118917E-07 0.517E-04 0.08 20.3 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -154.9693402 Eh change -0.4811530E-03 Eh gradient norm : 0.0072006 Eh/α predicted -0.3838862E-03 ( -20.22%) displ. norm : 0.3625199 α lambda -0.5403582E-03 maximum displ.: 0.1999498 α in ANC's #12, #7, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -156.8669013 -0.156867E+03 0.763E-02 0.08 0.0 T 2 -156.8662804 0.620879E-03 0.179E-01 0.10 1.0 T 3 -156.8667809 -0.500499E-03 0.843E-02 0.07 1.0 T 4 -156.8666468 0.134083E-03 0.852E-02 0.10 1.0 T 5 -156.8654569 0.118990E-02 0.163E-01 0.05 1.0 T 6 -156.8668794 -0.142250E-02 0.248E-02 0.09 1.0 T 7 -156.8669511 -0.716589E-04 0.122E-02 0.08 1.0 T 8 -156.8669577 -0.662885E-05 0.354E-03 0.08 3.0 T 9 -156.8669584 -0.695011E-06 0.143E-03 0.08 7.3 T 10 -156.8669585 -0.778289E-07 0.473E-04 0.08 22.1 T 11 -156.8669585 -0.158743E-07 0.291E-04 0.08 36.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -154.9697079 Eh change -0.3676987E-03 Eh gradient norm : 0.0066434 Eh/α predicted -0.3056914E-03 ( -16.86%) displ. norm : 0.3469015 α lambda -0.4180370E-03 maximum displ.: 0.1921086 α in ANC's #12, #7, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -156.8686412 -0.156869E+03 0.839E-02 0.07 0.0 T 2 -156.8669413 0.169987E-02 0.244E-01 0.13 1.0 T 3 -156.8686718 -0.173048E-02 0.678E-02 0.07 1.0 T 4 -156.8686514 0.203737E-04 0.594E-02 0.09 1.0 T 5 -156.8680312 0.620218E-03 0.110E-01 0.06 1.0 T 6 -156.8686467 -0.615486E-03 0.253E-02 0.09 1.0 T 7 -156.8687188 -0.720653E-04 0.426E-03 0.08 2.5 T 8 -156.8687173 0.145912E-05 0.607E-03 0.08 1.7 T 9 -156.8687191 -0.177083E-05 0.876E-04 0.08 12.0 T 10 -156.8687190 0.113747E-06 0.154E-03 0.08 6.8 T 11 -156.8687191 -0.132729E-06 0.736E-04 0.08 14.2 T 12 -156.8687191 -0.145587E-07 0.353E-04 0.08 29.7 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.027 sec * total energy : -154.9699864 Eh change -0.2785502E-03 Eh gradient norm : 0.0052830 Eh/α predicted -0.2341759E-03 ( -15.93%) displ. norm : 0.3039400 α lambda -0.2764524E-03 maximum displ.: 0.1630509 α in ANC's #12, #13, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -156.8667096 -0.156867E+03 0.677E-02 0.08 0.0 T 2 -156.8663673 0.342302E-03 0.990E-02 0.06 1.0 T 3 -156.8662867 0.806071E-04 0.930E-02 0.10 1.0 T 4 -156.8666061 -0.319427E-03 0.790E-02 0.07 1.0 T 5 -156.8663881 0.217953E-03 0.697E-02 0.06 1.0 T 6 -156.8667275 -0.339343E-03 0.177E-02 0.08 1.0 T 7 -156.8667485 -0.209909E-04 0.245E-03 0.08 4.3 T 8 -156.8667478 0.675492E-06 0.326E-03 0.08 3.2 T 9 -156.8667486 -0.768593E-06 0.736E-04 0.08 14.2 T 10 -156.8667486 -0.181315E-07 0.327E-04 0.08 32.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9701776 Eh change -0.1912023E-03 Eh gradient norm : 0.0041517 Eh/α predicted -0.1509966E-03 ( -21.03%) displ. norm : 0.2618555 α lambda -0.1915361E-03 maximum displ.: 0.1333515 α in ANC's #12, #13, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -156.8644966 -0.156864E+03 0.756E-02 0.07 0.0 T 2 -156.8605266 0.396995E-02 0.328E-01 0.16 1.0 T 3 -156.8644229 -0.389627E-02 0.645E-02 0.09 1.0 T 4 -156.8633039 0.111900E-02 0.143E-01 0.05 1.0 T 5 -156.8643510 -0.104708E-02 0.667E-02 0.09 1.0 T 6 -156.8646641 -0.313134E-03 0.263E-02 0.08 1.0 T 7 -156.8646843 -0.201308E-04 0.122E-02 0.08 1.0 T 8 -156.8646903 -0.605516E-05 0.528E-03 0.08 2.0 T 9 -156.8646923 -0.196628E-05 0.181E-03 0.08 5.8 T 10 -156.8646924 -0.110831E-06 0.829E-04 0.08 12.6 T 11 -156.8646924 0.255142E-09 0.530E-04 0.08 19.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -154.9703043 Eh change -0.1266241E-03 Eh gradient norm : 0.0042121 Eh/α predicted -0.1023370E-03 ( -19.18%) displ. norm : 0.2187102 α lambda -0.1280561E-03 maximum displ.: 0.0987429 α in ANC's #12, #13, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -156.8633658 -0.156863E+03 0.657E-02 0.06 0.0 T 2 -156.8594326 0.393321E-02 0.312E-01 0.15 1.0 T 3 -156.8632427 -0.381005E-02 0.650E-02 0.09 1.0 T 4 -156.8628976 0.345114E-03 0.983E-02 0.05 1.0 T 5 -156.8632453 -0.347749E-03 0.610E-02 0.09 1.0 T 6 -156.8635479 -0.302602E-03 0.175E-02 0.08 1.0 T 7 -156.8635459 0.199736E-05 0.126E-02 0.08 1.0 T 8 -156.8635535 -0.756335E-05 0.361E-03 0.08 2.9 T 9 -156.8635545 -0.102301E-05 0.111E-03 0.07 9.4 T 10 -156.8635546 -0.482037E-07 0.642E-04 0.07 16.3 T 11 -156.8635546 0.304740E-08 0.500E-04 0.07 21.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -154.9703970 Eh change -0.9272099E-04 Eh gradient norm : 0.0046362 Eh/α predicted -0.6709282E-04 ( -27.64%) displ. norm : 0.2437384 α lambda -0.1402082E-03 maximum displ.: 0.0913823 α in ANC's #12, #6, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -156.8639853 -0.156864E+03 0.716E-02 0.06 0.0 T 2 -156.8590955 0.488974E-02 0.337E-01 0.17 1.0 T 3 -156.8636039 -0.450835E-02 0.881E-02 0.10 1.0 T 4 -156.8630040 0.599886E-03 0.132E-01 0.05 1.0 T 5 -156.8641558 -0.115180E-02 0.403E-02 0.08 1.0 T 6 -156.8642254 -0.695609E-04 0.262E-02 0.08 1.0 T 7 -156.8642376 -0.122317E-04 0.133E-02 0.08 1.0 T 8 -156.8642448 -0.717941E-05 0.637E-03 0.07 1.6 T 9 -156.8642476 -0.282186E-05 0.204E-03 0.07 5.1 T 10 -156.8642478 -0.220878E-06 0.692E-04 0.07 15.2 T 11 -156.8642478 0.300437E-07 0.801E-04 0.07 13.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.027 sec * total energy : -154.9704999 Eh change -0.1028670E-03 Eh gradient norm : 0.0038315 Eh/α predicted -0.7426923E-04 ( -27.80%) displ. norm : 0.2676207 α lambda -0.1217501E-03 maximum displ.: 0.1145705 α in ANC's #6, #12, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -156.8640656 -0.156864E+03 0.101E-01 0.05 0.0 T 2 -156.8566767 0.738886E-02 0.453E-01 0.23 1.0 T 3 -156.8628236 -0.614691E-02 0.155E-01 0.12 1.0 T 4 -156.8641908 -0.136719E-02 0.785E-02 0.05 1.0 T 5 -156.8645391 -0.348308E-03 0.557E-02 0.06 1.0 T 6 -156.8646649 -0.125784E-03 0.189E-02 0.07 1.0 T 7 -156.8646599 0.501535E-05 0.168E-02 0.07 1.0 T 8 -156.8646773 -0.174116E-04 0.479E-03 0.07 2.2 T 9 -156.8646787 -0.138580E-05 0.146E-03 0.07 7.2 T 10 -156.8646788 -0.971818E-07 0.446E-04 0.07 23.5 T 11 -156.8646788 -0.270626E-08 0.280E-04 0.07 37.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.027 sec * total energy : -154.9705883 Eh change -0.8843895E-04 Eh gradient norm : 0.0035058 Eh/α predicted -0.6523807E-04 ( -26.23%) displ. norm : 0.2637182 α lambda -0.1081007E-03 maximum displ.: 0.1318241 α in ANC's #6, #5, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -156.8666587 -0.156867E+03 0.501E-02 0.07 0.0 T 2 -156.8664217 0.237041E-03 0.841E-02 0.06 1.0 T 3 -156.8664772 -0.555441E-04 0.589E-02 0.08 1.0 T 4 -156.8661160 0.361216E-03 0.106E-01 0.05 1.0 T 5 -156.8663859 -0.269843E-03 0.588E-02 0.06 1.0 T 6 -156.8666704 -0.284485E-03 0.187E-02 0.07 1.0 T 7 -156.8666911 -0.207651E-04 0.343E-03 0.07 3.1 T 8 -156.8666913 -0.210884E-06 0.191E-03 0.07 5.5 T 9 -156.8666913 -0.732106E-08 0.166E-03 0.07 6.3 T 10 -156.8666915 -0.184052E-06 0.355E-04 0.07 29.5 T 11 -156.8666915 -0.843309E-08 0.341E-04 0.07 30.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.027 sec * total energy : -154.9706637 Eh change -0.7545418E-04 Eh gradient norm : 0.0038058 Eh/α predicted -0.5781362E-04 ( -23.38%) displ. norm : 0.2820754 α lambda -0.1024390E-03 maximum displ.: 0.1437258 α in ANC's #6, #12, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -156.8658859 -0.156866E+03 0.816E-02 0.06 0.0 T 2 -156.8601190 0.576688E-02 0.391E-01 0.19 1.0 T 3 -156.8653983 -0.527928E-02 0.108E-01 0.10 1.0 T 4 -156.8654459 -0.476455E-04 0.994E-02 0.05 1.0 T 5 -156.8661394 -0.693488E-03 0.426E-02 0.07 1.0 T 6 -156.8662097 -0.703537E-04 0.145E-02 0.07 1.0 T 7 -156.8662084 0.133962E-05 0.146E-02 0.07 1.0 T 8 -156.8662215 -0.131435E-04 0.500E-03 0.07 2.1 T 9 -156.8662229 -0.134469E-05 0.116E-03 0.07 9.0 T 10 -156.8662229 -0.343424E-07 0.562E-04 0.07 18.6 T 11 -156.8662229 -0.111997E-07 0.338E-04 0.07 31.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.027 sec * total energy : -154.9707428 Eh change -0.7908476E-04 Eh gradient norm : 0.0036454 Eh/α predicted -0.5529732E-04 ( -30.08%) displ. norm : 0.2928309 α lambda -0.1137836E-03 maximum displ.: 0.1635194 α in ANC's #6, #2, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -156.8667260 -0.156867E+03 0.430E-02 0.07 0.0 T 2 -156.8661952 0.530850E-03 0.107E-01 0.05 1.0 T 3 -156.8665180 -0.322791E-03 0.695E-02 0.08 1.0 T 4 -156.8666843 -0.166297E-03 0.405E-02 0.07 1.0 T 5 -156.8665100 0.174309E-03 0.501E-02 0.06 1.0 T 6 -156.8667322 -0.222204E-03 0.146E-02 0.07 1.0 T 7 -156.8667431 -0.109147E-04 0.267E-03 0.07 3.9 T 8 -156.8667433 -0.212617E-06 0.868E-04 0.07 12.1 T 9 -156.8667433 0.333564E-07 0.897E-04 0.07 11.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.028 sec * total energy : -154.9708385 Eh change -0.9568961E-04 Eh gradient norm : 0.0036758 Eh/α predicted -0.6177341E-04 ( -35.44%) displ. norm : 0.3918756 α lambda -0.1472200E-03 maximum displ.: 0.2193355 α in ANC's #6, #12, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -156.8653812 -0.156865E+03 0.623E-02 0.08 0.0 T 2 -156.8611216 0.425960E-02 0.287E-01 0.03 1.0 T 3 -156.8652843 -0.416261E-02 0.677E-02 0.08 1.0 T 4 -156.8653273 -0.430431E-04 0.489E-02 0.08 1.0 T 5 -156.8649512 0.376117E-03 0.717E-02 0.05 1.0 T 6 -156.8654353 -0.484084E-03 0.189E-02 0.07 1.0 T 7 -156.8654496 -0.143293E-04 0.489E-03 0.07 2.1 T 8 -156.8654505 -0.860134E-06 0.138E-03 0.07 7.6 T 9 -156.8654504 0.661170E-07 0.123E-03 0.07 8.5 T 10 -156.8654505 -0.774759E-07 0.537E-04 0.07 19.5 T 11 -156.8654505 -0.193791E-07 0.143E-04 0.07 73.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -154.9709587 Eh change -0.1202281E-03 Eh gradient norm : 0.0041157 Eh/α predicted -0.8491711E-04 ( -29.37%) displ. norm : 0.4488186 α lambda -0.1587131E-03 maximum displ.: 0.2558832 α in ANC's #6, #2, #12, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -156.8654434 -0.156865E+03 0.718E-02 0.08 0.0 T 2 -156.8555733 0.987005E-02 0.438E-01 0.01 1.0 T 3 -156.8654694 -0.989605E-02 0.580E-02 0.08 1.0 T 4 -156.8654462 0.231302E-04 0.498E-02 0.08 1.0 T 5 -156.8651892 0.257017E-03 0.583E-02 0.06 1.0 T 6 -156.8655347 -0.345433E-03 0.261E-02 0.08 1.0 T 7 -156.8655642 -0.295266E-04 0.650E-03 0.07 1.6 T 8 -156.8655661 -0.193576E-05 0.191E-03 0.07 5.5 T 9 -156.8655661 -0.349857E-08 0.111E-03 0.07 9.4 T 10 -156.8655662 -0.555963E-07 0.684E-04 0.07 15.3 T 11 -156.8655662 -0.197211E-07 0.186E-04 0.07 56.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -154.9710776 Eh change -0.1188921E-03 Eh gradient norm : 0.0043643 Eh/α predicted -0.9534704E-04 ( -19.80%) displ. norm : 0.4861874 α lambda -0.1423028E-03 maximum displ.: 0.2707041 α in ANC's #6, #12, #2, ... * RMSD in coord.: 0.5062482 α energy gain -0.2394047E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9609351238236638E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010081 0.010118 0.010216 0.010287 0.010441 0.010759 0.010775 0.010897 0.011129 0.011258 0.011478 Highest eigenvalues 2.140127 2.148078 2.164105 2.173251 2.174118 2.192566 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -156.8634198 -0.156863E+03 0.734E-02 0.08 0.0 T 2 -156.8621859 0.123387E-02 0.176E-01 0.05 1.0 T 3 -156.8627546 -0.568689E-03 0.119E-01 0.10 1.0 T 4 -156.8633193 -0.564727E-03 0.693E-02 0.07 1.0 T 5 -156.8624225 0.896797E-03 0.101E-01 0.05 1.0 T 6 -156.8634148 -0.992232E-03 0.366E-02 0.08 1.0 T 7 -156.8634783 -0.634759E-04 0.660E-03 0.07 1.6 T 8 -156.8634796 -0.136323E-05 0.174E-03 0.07 6.0 T 9 -156.8634797 -0.534006E-07 0.150E-03 0.07 7.0 T 10 -156.8634797 -0.510124E-07 0.639E-04 0.07 16.4 T 11 -156.8634798 -0.379177E-07 0.289E-04 0.07 36.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.027 sec * total energy : -154.9711850 Eh change -0.1073165E-03 Eh gradient norm : 0.0049064 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0465582 α lambda -0.5232143E-04 maximum displ.: 0.0202883 α in ANC's #8, #6, #28, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -156.8657957 -0.156866E+03 0.132E-02 0.07 0.0 T 2 -156.8657615 0.341878E-04 0.297E-02 0.07 1.0 T 3 -156.8657630 -0.140759E-05 0.260E-02 0.08 1.0 T 4 -156.8657965 -0.335196E-04 0.103E-02 0.07 1.0 T 5 -156.8657676 0.288726E-04 0.209E-02 0.07 1.0 T 6 -156.8657962 -0.285568E-04 0.374E-03 0.07 2.8 T 7 -156.8657974 -0.127828E-05 0.107E-03 0.07 9.8 T 8 -156.8657975 -0.280446E-07 0.341E-04 0.07 30.7 T 9 -156.8657975 -0.540763E-08 0.201E-04 0.07 52.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9712307 Eh change -0.4573650E-04 Eh gradient norm : 0.0019913 Eh/α predicted -0.3106457E-04 ( -32.08%) displ. norm : 0.1519824 α lambda -0.6869750E-04 maximum displ.: 0.0678663 α in ANC's #6, #8, #23, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -156.8691691 -0.156869E+03 0.306E-02 0.07 0.0 T 2 -156.8691571 0.119828E-04 0.280E-02 0.07 1.0 T 3 -156.8690115 0.145586E-03 0.566E-02 0.08 1.0 T 4 -156.8690939 -0.823490E-04 0.469E-02 0.07 1.0 T 5 -156.8691423 -0.484846E-04 0.198E-02 0.07 1.0 T 6 -156.8691671 -0.247377E-04 0.737E-03 0.07 1.4 T 7 -156.8691721 -0.501561E-05 0.103E-03 0.07 10.1 T 8 -156.8691720 0.621068E-07 0.124E-03 0.07 8.4 T 9 -156.8691721 -0.944090E-07 0.659E-04 0.07 15.9 T 10 -156.8691722 -0.281057E-07 0.200E-04 0.07 52.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.028 sec * total energy : -154.9712776 Eh change -0.4694482E-04 Eh gradient norm : 0.0042888 Eh/α predicted -0.3470304E-04 ( -26.08%) displ. norm : 0.0567790 α lambda -0.3088371E-04 maximum displ.: 0.0300383 α in ANC's #6, #8, #23, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -156.8681422 -0.156868E+03 0.130E-02 0.07 0.0 T 2 -156.8680835 0.586580E-04 0.356E-02 0.07 1.0 T 3 -156.8681036 -0.200129E-04 0.298E-02 0.08 1.0 T 4 -156.8681416 -0.380472E-04 0.710E-03 0.07 1.5 T 5 -156.8681162 0.253821E-04 0.183E-02 0.07 1.0 T 6 -156.8681438 -0.276073E-04 0.217E-03 0.07 4.8 T 7 -156.8681442 -0.352699E-06 0.623E-04 0.07 16.8 T 8 -156.8681442 -0.107413E-07 0.301E-04 0.07 34.9 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.027 sec * total energy : -154.9713032 Eh change -0.2553512E-04 Eh gradient norm : 0.0030838 Eh/α predicted -0.1549540E-04 ( -39.32%) displ. norm : 0.1563684 α lambda -0.6964793E-04 maximum displ.: 0.0835367 α in ANC's #6, #8, #20, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -156.8654393 -0.156865E+03 0.287E-02 0.08 0.0 T 2 -156.8651676 0.271738E-03 0.689E-02 0.06 1.0 T 3 -156.8652725 -0.104939E-03 0.651E-02 0.09 1.0 T 4 -156.8654308 -0.158311E-03 0.180E-02 0.08 1.0 T 5 -156.8653254 0.105447E-03 0.386E-02 0.06 1.0 T 6 -156.8654473 -0.121892E-03 0.356E-03 0.07 2.9 T 7 -156.8654479 -0.584152E-06 0.166E-03 0.07 6.3 T 8 -156.8654479 -0.803078E-07 0.702E-04 0.07 14.9 T 9 -156.8654480 -0.283599E-07 0.419E-04 0.07 25.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -154.9713530 Eh change -0.4978076E-04 Eh gradient norm : 0.0019918 Eh/α predicted -0.3567580E-04 ( -28.33%) displ. norm : 0.2648773 α lambda -0.4756775E-04 maximum displ.: 0.1459116 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -156.8636056 -0.156864E+03 0.505E-02 0.08 0.0 T 2 -156.8591433 0.446224E-02 0.275E-01 0.03 1.0 T 3 -156.8636288 -0.448546E-02 0.551E-02 0.08 1.0 T 4 -156.8635604 0.683429E-04 0.396E-02 0.08 1.0 T 5 -156.8635290 0.314457E-04 0.377E-02 0.07 1.0 T 6 -156.8636589 -0.129921E-03 0.104E-02 0.08 1.0 T 7 -156.8636696 -0.107239E-04 0.179E-03 0.07 5.8 T 8 -156.8636697 -0.709659E-07 0.797E-04 0.07 13.1 T 9 -156.8636697 -0.146406E-07 0.554E-04 0.07 18.9 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -154.9714019 Eh change -0.4896165E-04 Eh gradient norm : 0.0040386 Eh/α predicted -0.2453064E-04 ( -49.90%) displ. norm : 0.1561464 α lambda -0.4469393E-04 maximum displ.: 0.0888002 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -156.8642119 -0.156864E+03 0.310E-02 0.08 0.0 T 2 -156.8624122 0.179970E-02 0.182E-01 0.04 1.0 T 3 -156.8642312 -0.181893E-02 0.230E-02 0.08 1.0 T 4 -156.8642099 0.212574E-04 0.212E-02 0.08 1.0 T 5 -156.8641769 0.330106E-04 0.251E-02 0.07 1.0 T 6 -156.8642391 -0.622204E-04 0.363E-03 0.08 2.9 T 7 -156.8642396 -0.442232E-06 0.129E-03 0.08 8.1 T 8 -156.8642397 -0.107827E-06 0.525E-04 0.08 20.0 T 9 -156.8642397 -0.249469E-08 0.198E-04 0.08 52.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.028 sec * total energy : -154.9714418 Eh change -0.3989422E-04 Eh gradient norm : 0.0033500 Eh/α predicted -0.2289199E-04 ( -42.62%) displ. norm : 0.3089766 α lambda -0.9508877E-04 maximum displ.: 0.1762587 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -156.8660804 -0.156866E+03 0.629E-02 0.09 0.0 T 2 -156.8566597 0.942075E-02 0.421E-01 0.01 1.0 T 3 -156.8661529 -0.949322E-02 0.456E-02 0.08 1.0 T 4 -156.8661018 0.510989E-04 0.399E-02 0.08 1.0 T 5 -156.8658910 0.210790E-03 0.532E-02 0.06 1.0 T 6 -156.8661904 -0.299439E-03 0.133E-02 0.08 1.0 T 7 -156.8661957 -0.531036E-05 0.480E-03 0.08 2.2 T 8 -156.8661978 -0.203487E-05 0.178E-03 0.08 5.9 T 9 -156.8661979 -0.964238E-07 0.705E-04 0.08 14.9 T 10 -156.8661979 -0.148291E-07 0.347E-04 0.08 30.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9715178 Eh change -0.7599384E-04 Eh gradient norm : 0.0016212 Eh/α predicted -0.5208514E-04 ( -31.46%) displ. norm : 0.5492120 α lambda -0.8433890E-04 maximum displ.: 0.3165495 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -156.8668901 -0.156867E+03 0.103E-01 0.09 0.0 T 2 -156.8510173 0.158728E-01 0.569E-01 0.01 1.0 T 3 -156.8667144 -0.156971E-01 0.104E-01 0.09 1.0 T 4 -156.8669358 -0.221408E-03 0.651E-02 0.08 1.0 T 5 -156.8653842 0.155165E-02 0.126E-01 0.05 1.0 T 6 -156.8670758 -0.169165E-02 0.293E-02 0.08 1.0 T 7 -156.8670997 -0.239293E-04 0.972E-03 0.08 1.1 T 8 -156.8671041 -0.438376E-05 0.315E-03 0.08 3.3 T 9 -156.8671042 -0.707514E-07 0.143E-03 0.08 7.3 T 10 -156.8671043 -0.634249E-07 0.953E-04 0.08 11.0 T 11 -156.8671043 -0.257872E-07 0.294E-04 0.08 35.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.027 sec * total energy : -154.9716079 Eh change -0.9008852E-04 Eh gradient norm : 0.0027320 Eh/α predicted -0.4782317E-04 ( -46.92%) displ. norm : 0.2524359 α lambda -0.5599560E-04 maximum displ.: 0.1486530 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -156.8672598 -0.156867E+03 0.425E-02 0.08 0.0 T 2 -156.8666593 0.600517E-03 0.125E-01 0.06 1.0 T 3 -156.8671200 -0.460683E-03 0.577E-02 0.09 1.0 T 4 -156.8672263 -0.106318E-03 0.387E-02 0.08 1.0 T 5 -156.8670965 0.129765E-03 0.378E-02 0.07 1.0 T 6 -156.8672728 -0.176240E-03 0.153E-02 0.08 1.0 T 7 -156.8672797 -0.690418E-05 0.268E-03 0.08 3.9 T 8 -156.8672799 -0.198566E-06 0.191E-03 0.08 5.5 T 9 -156.8672800 -0.838168E-07 0.492E-04 0.08 21.3 T 10 -156.8672800 -0.541715E-08 0.272E-04 0.08 38.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.028 sec * total energy : -154.9716588 Eh change -0.5093956E-04 Eh gradient norm : 0.0024911 Eh/α predicted -0.2978798E-04 ( -41.52%) displ. norm : 0.3778439 α lambda -0.9749109E-04 maximum displ.: 0.2218310 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -156.8668245 -0.156867E+03 0.588E-02 0.08 0.0 T 2 -156.8667322 0.923186E-04 0.745E-02 0.08 1.0 T 3 -156.8668199 -0.877042E-04 0.324E-02 0.08 1.0 T 4 -156.8665081 0.311782E-03 0.545E-02 0.07 1.0 T 5 -156.8666015 -0.933592E-04 0.810E-02 0.10 1.0 T 6 -156.8668432 -0.241744E-03 0.143E-02 0.08 1.0 T 7 -156.8668476 -0.438690E-05 0.287E-03 0.08 3.6 T 8 -156.8668474 0.154746E-06 0.305E-03 0.08 3.4 T 9 -156.8668477 -0.237704E-06 0.684E-04 0.08 15.3 T 10 -156.8668477 -0.182044E-07 0.399E-04 0.08 26.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9717396 Eh change -0.8073657E-04 Eh gradient norm : 0.0017214 Eh/α predicted -0.5570840E-04 ( -31.00%) displ. norm : 0.5734085 α lambda -0.7960506E-04 maximum displ.: 0.3398527 α in ANC's #6, #8, #9, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -156.8644875 -0.156864E+03 0.840E-02 0.08 0.0 T 2 -156.8639476 0.539903E-03 0.111E-01 0.10 1.0 T 3 -156.8628959 0.105168E-02 0.203E-01 0.05 1.0 T 4 -156.8644587 -0.156281E-02 0.529E-02 0.08 1.0 T 5 -156.8632262 0.123249E-02 0.108E-01 0.05 1.0 T 6 -156.8645171 -0.129085E-02 0.273E-02 0.09 1.0 T 7 -156.8645340 -0.169480E-04 0.839E-03 0.08 1.2 T 8 -156.8645369 -0.288523E-05 0.285E-03 0.08 3.7 T 9 -156.8645369 -0.625547E-07 0.950E-04 0.08 11.0 T 10 -156.8645370 -0.338435E-07 0.445E-04 0.08 23.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9718065 Eh change -0.6689790E-04 Eh gradient norm : 0.0024444 Eh/α predicted -0.4562059E-04 ( -31.81%) displ. norm : 0.0649515 α lambda -0.2016463E-04 maximum displ.: 0.0375169 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -156.8656213 -0.156866E+03 0.112E-02 0.08 0.0 T 2 -156.8656177 0.355046E-05 0.155E-02 0.08 1.0 T 3 -156.8656186 -0.868522E-06 0.105E-02 0.08 1.0 T 4 -156.8656161 0.254614E-05 0.143E-02 0.08 1.0 T 5 -156.8656211 -0.503216E-05 0.682E-03 0.08 1.5 T 6 -156.8656160 0.512116E-05 0.984E-03 0.08 1.1 T 7 -156.8656224 -0.643813E-05 0.629E-04 0.08 16.7 T 8 -156.8656224 0.609899E-08 0.681E-04 0.08 15.4 T 9 -156.8656224 -0.666671E-08 0.191E-04 0.08 55.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9718230 Eh change -0.1654646E-04 Eh gradient norm : 0.0016125 Eh/α predicted -0.1012600E-04 ( -38.80%) displ. norm : 0.1922296 α lambda -0.3728900E-04 maximum displ.: 0.1059508 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -156.8673700 -0.156867E+03 0.382E-02 0.08 0.0 T 2 -156.8673353 0.347342E-04 0.701E-02 0.09 1.0 T 3 -156.8673682 -0.329335E-04 0.233E-02 0.08 1.0 T 4 -156.8672018 0.166409E-03 0.571E-02 0.10 1.0 T 5 -156.8673403 -0.138460E-03 0.383E-02 0.08 1.0 T 6 -156.8673202 0.200552E-04 0.276E-02 0.07 1.0 T 7 -156.8673850 -0.647511E-04 0.257E-03 0.08 4.1 T 8 -156.8673854 -0.393873E-06 0.231E-03 0.08 4.5 T 9 -156.8673854 -0.571299E-07 0.677E-04 0.08 15.5 T 10 -156.8673854 -0.156704E-07 0.325E-04 0.08 32.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9718528 Eh change -0.2976115E-04 Eh gradient norm : 0.0022680 Eh/α predicted -0.1895294E-04 ( -36.32%) displ. norm : 0.0680280 α lambda -0.1303055E-04 maximum displ.: 0.0420400 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -156.8667551 -0.156867E+03 0.122E-02 0.08 0.0 T 2 -156.8665532 0.201843E-03 0.625E-02 0.07 1.0 T 3 -156.8667588 -0.205546E-03 0.102E-02 0.08 1.0 T 4 -156.8667581 0.621064E-06 0.597E-03 0.08 1.8 T 5 -156.8667592 -0.100756E-05 0.259E-03 0.08 4.0 T 6 -156.8667590 0.127094E-06 0.156E-03 0.08 6.7 T 7 -156.8667591 -0.995987E-07 0.113E-03 0.08 9.3 T 8 -156.8667593 -0.130770E-06 0.261E-04 0.08 40.1 T 9 -156.8667593 -0.218932E-09 0.106E-04 0.08 99.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9718638 Eh change -0.1098023E-04 Eh gradient norm : 0.0018045 Eh/α predicted -0.6547327E-05 ( -40.37%) displ. norm : 0.1871642 α lambda -0.2584858E-04 maximum displ.: 0.1075611 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -156.8649525 -0.156865E+03 0.352E-02 0.09 0.0 T 2 -156.8630017 0.195073E-02 0.198E-01 0.05 1.0 T 3 -156.8649793 -0.197755E-02 0.297E-02 0.08 1.0 T 4 -156.8649810 -0.173711E-05 0.150E-02 0.08 1.0 T 5 -156.8649833 -0.228078E-05 0.622E-03 0.08 1.7 T 6 -156.8649843 -0.943088E-06 0.237E-03 0.08 4.4 T 7 -156.8649842 0.525232E-07 0.112E-03 0.08 9.4 T 8 -156.8649842 0.286060E-07 0.116E-03 0.08 9.1 T 9 -156.8649843 -0.132917E-06 0.239E-04 0.08 43.9 T 10 -156.8649843 -0.928452E-09 0.285E-04 0.08 36.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.028 sec * total energy : -154.9718890 Eh change -0.2523301E-04 Eh gradient norm : 0.0015452 Eh/α predicted -0.1313030E-04 ( -47.96%) displ. norm : 0.1463728 α lambda -0.1435067E-04 maximum displ.: 0.0823387 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -156.8648162 -0.156865E+03 0.248E-02 0.09 0.0 T 2 -156.8642183 0.597846E-03 0.116E-01 0.06 1.0 T 3 -156.8648207 -0.602353E-03 0.188E-02 0.09 1.0 T 4 -156.8648257 -0.504623E-05 0.141E-02 0.08 1.0 T 5 -156.8648187 0.705014E-05 0.900E-03 0.08 1.2 T 6 -156.8648266 -0.799384E-05 0.359E-03 0.08 2.9 T 7 -156.8648273 -0.689538E-06 0.134E-03 0.08 7.8 T 8 -156.8648274 -0.800385E-07 0.488E-04 0.08 21.5 T 9 -156.8648274 -0.937695E-08 0.206E-04 0.08 50.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9719063 Eh change -0.1726980E-04 Eh gradient norm : 0.0016286 Eh/α predicted -0.7245649E-05 ( -58.04%) displ. norm : 0.2456423 α lambda -0.2359116E-04 maximum displ.: 0.1358990 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -156.8651546 -0.156865E+03 0.419E-02 0.09 0.0 T 2 -156.8644556 0.699084E-03 0.139E-01 0.06 1.0 T 3 -156.8650563 -0.600787E-03 0.492E-02 0.09 1.0 T 4 -156.8651120 -0.556517E-04 0.392E-02 0.08 1.0 T 5 -156.8650951 0.169205E-04 0.253E-02 0.08 1.0 T 6 -156.8651532 -0.580812E-04 0.183E-02 0.09 1.0 T 7 -156.8651721 -0.189552E-04 0.169E-03 0.08 6.2 T 8 -156.8651721 0.173794E-07 0.134E-03 0.08 7.8 T 9 -156.8651721 -0.188425E-07 0.557E-04 0.08 18.8 T 10 -156.8651721 -0.765760E-08 0.450E-04 0.08 23.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -154.9719312 Eh change -0.2499157E-04 Eh gradient norm : 0.0014037 Eh/α predicted -0.1211424E-04 ( -51.53%) displ. norm : 0.2501250 α lambda -0.2023060E-04 maximum displ.: 0.1391598 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -156.8656180 -0.156866E+03 0.368E-02 0.08 0.0 T 2 -156.8655731 0.448580E-04 0.420E-02 0.08 1.0 T 3 -156.8655888 -0.156508E-04 0.266E-02 0.09 1.0 T 4 -156.8648007 0.788072E-03 0.101E-01 0.06 1.0 T 5 -156.8654710 -0.670317E-03 0.343E-02 0.07 1.0 T 6 -156.8656232 -0.152160E-03 0.905E-03 0.08 1.2 T 7 -156.8656259 -0.271032E-05 0.244E-03 0.08 4.3 T 8 -156.8656261 -0.182106E-06 0.104E-03 0.08 10.1 T 9 -156.8656261 -0.156908E-07 0.383E-04 0.08 27.4 T 10 -156.8656261 -0.265737E-08 0.297E-04 0.08 35.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9719523 Eh change -0.2101066E-04 Eh gradient norm : 0.0013787 Eh/α predicted -0.1040102E-04 ( -50.50%) displ. norm : 0.2400299 α lambda -0.1827838E-04 maximum displ.: 0.1338526 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -156.8659690 -0.156866E+03 0.366E-02 0.08 0.0 T 2 -156.8658978 0.712853E-04 0.510E-02 0.09 1.0 T 3 -156.8659018 -0.400004E-05 0.549E-02 0.08 1.0 T 4 -156.8659289 -0.271532E-04 0.333E-02 0.09 1.0 T 5 -156.8657031 0.225808E-03 0.558E-02 0.07 1.0 T 6 -156.8659709 -0.267814E-03 0.110E-02 0.09 1.0 T 7 -156.8659784 -0.746698E-05 0.187E-03 0.08 5.6 T 8 -156.8659785 -0.124079E-06 0.673E-04 0.08 15.6 T 9 -156.8659785 -0.546765E-08 0.327E-04 0.08 32.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9719743 Eh change -0.2205650E-04 Eh gradient norm : 0.0012666 Eh/α predicted -0.9374165E-05 ( -57.50%) displ. norm : 0.3130122 α lambda -0.2470077E-04 maximum displ.: 0.1689972 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -156.8661872 -0.156866E+03 0.485E-02 0.08 0.0 T 2 -156.8660521 0.135076E-03 0.774E-02 0.09 1.0 T 3 -156.8660992 -0.471283E-04 0.649E-02 0.07 1.0 T 4 -156.8660657 0.335027E-04 0.507E-02 0.09 1.0 T 5 -156.8656827 0.383004E-03 0.816E-02 0.06 1.0 T 6 -156.8661929 -0.510149E-03 0.100E-02 0.09 1.0 T 7 -156.8662029 -0.997778E-05 0.261E-03 0.08 4.0 T 8 -156.8662031 -0.247923E-06 0.157E-03 0.08 6.7 T 9 -156.8662032 -0.887650E-07 0.369E-04 0.08 28.4 T 10 -156.8662032 0.620994E-08 0.425E-04 0.08 24.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720017 Eh change -0.2737197E-04 Eh gradient norm : 0.0011813 Eh/α predicted -0.1289146E-04 ( -52.90%) displ. norm : 0.3680670 α lambda -0.2318029E-04 maximum displ.: 0.1938024 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -156.8655217 -0.156866E+03 0.597E-02 0.08 0.0 T 2 -156.8648435 0.678222E-03 0.151E-01 0.11 1.0 T 3 -156.8654761 -0.632633E-03 0.563E-02 0.08 1.0 T 4 -156.8654398 0.362538E-04 0.517E-02 0.09 1.0 T 5 -156.8647352 0.704589E-03 0.106E-01 0.06 1.0 T 6 -156.8655317 -0.796491E-03 0.127E-02 0.09 1.0 T 7 -156.8655526 -0.208190E-04 0.503E-03 0.08 2.1 T 8 -156.8655532 -0.621260E-06 0.357E-03 0.08 2.9 T 9 -156.8655538 -0.627017E-06 0.481E-04 0.08 21.8 T 10 -156.8655538 -0.649149E-08 0.262E-04 0.08 40.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720234 Eh change -0.2174981E-04 Eh gradient norm : 0.0015383 Eh/α predicted -0.1229264E-04 ( -43.48%) displ. norm : 0.2596787 α lambda -0.1376941E-04 maximum displ.: 0.1351925 α in ANC's #3, #6, #9, ... * RMSD in coord.: 0.4701832 α energy gain -0.9457972E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9527976148075323E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010066 0.010118 0.010184 0.010257 0.010354 0.010637 0.010673 0.010783 0.011074 0.011376 0.011478 Highest eigenvalues 2.140090 2.147150 2.165739 2.176681 2.180766 2.193988 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -156.8653295 -0.156865E+03 0.414E-02 0.08 0.0 T 2 -156.8653174 0.121011E-04 0.422E-02 0.08 1.0 T 3 -156.8653178 -0.371057E-06 0.359E-02 0.08 1.0 T 4 -156.8652641 0.536489E-04 0.527E-02 0.09 1.0 T 5 -156.8651793 0.848249E-04 0.487E-02 0.07 1.0 T 6 -156.8653290 -0.149738E-03 0.610E-03 0.08 1.7 T 7 -156.8653335 -0.445573E-05 0.899E-04 0.08 11.7 T 8 -156.8653334 0.420893E-07 0.140E-03 0.08 7.5 T 9 -156.8653335 -0.695054E-07 0.430E-04 0.08 24.4 T 10 -156.8653335 -0.802785E-08 0.200E-04 0.08 52.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720383 Eh change -0.1481225E-04 Eh gradient norm : 0.0012873 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0286601 α lambda -0.7407287E-05 maximum displ.: 0.0101957 α in ANC's #8, #11, #6, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -156.8663049 -0.156866E+03 0.178E-02 0.09 0.0 T 2 -156.8656761 0.628732E-03 0.121E-01 0.06 1.0 T 3 -156.8663147 -0.638561E-03 0.988E-03 0.08 1.1 T 4 -156.8663127 0.196333E-05 0.780E-03 0.08 1.3 T 5 -156.8663124 0.340712E-06 0.698E-03 0.09 1.5 T 6 -156.8663158 -0.337951E-05 0.189E-03 0.08 5.6 T 7 -156.8663160 -0.235423E-06 0.724E-04 0.08 14.5 T 8 -156.8663160 -0.423651E-07 0.530E-04 0.08 19.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720460 Eh change -0.7729935E-05 Eh gradient norm : 0.0006874 Eh/α predicted -0.3903941E-05 ( -49.50%) displ. norm : 0.0732571 α lambda -0.1179535E-04 maximum displ.: 0.0289428 α in ANC's #11, #8, #6, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -156.8672378 -0.156867E+03 0.203E-02 0.08 0.0 T 2 -156.8670973 0.140513E-03 0.714E-02 0.07 1.0 T 3 -156.8672239 -0.126521E-03 0.184E-02 0.09 1.0 T 4 -156.8671966 0.272681E-04 0.244E-02 0.08 1.0 T 5 -156.8672230 -0.264264E-04 0.165E-02 0.09 1.0 T 6 -156.8672426 -0.195435E-04 0.201E-03 0.08 5.2 T 7 -156.8672429 -0.306409E-06 0.930E-04 0.08 11.3 T 8 -156.8672429 -0.160212E-07 0.397E-04 0.08 26.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720541 Eh change -0.8090976E-05 Eh gradient norm : 0.0018060 Eh/α predicted -0.5918136E-05 ( -26.86%) displ. norm : 0.0900062 α lambda -0.1296662E-04 maximum displ.: 0.0364313 α in ANC's #8, #11, #6, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -156.8667364 -0.156867E+03 0.359E-02 0.09 0.0 T 2 -156.8641999 0.253655E-02 0.247E-01 0.05 1.0 T 3 -156.8667595 -0.255967E-02 0.168E-02 0.09 1.0 T 4 -156.8666948 0.647544E-04 0.309E-02 0.08 1.0 T 5 -156.8667698 -0.749895E-04 0.147E-02 0.09 1.0 T 6 -156.8667731 -0.334972E-05 0.761E-03 0.08 1.4 T 7 -156.8667755 -0.233489E-05 0.204E-03 0.08 5.1 T 8 -156.8667755 -0.434028E-07 0.132E-03 0.08 7.9 T 9 -156.8667757 -0.148600E-06 0.346E-04 0.08 30.3 T 10 -156.8667757 -0.535346E-08 0.147E-04 0.08 71.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720626 Eh change -0.8544304E-05 Eh gradient norm : 0.0015593 Eh/α predicted -0.6507078E-05 ( -23.84%) displ. norm : 0.0598169 α lambda -0.9407145E-05 maximum displ.: 0.0257557 α in ANC's #8, #11, #6, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -156.8658837 -0.156866E+03 0.125E-02 0.08 0.0 T 2 -156.8658696 0.140537E-04 0.240E-02 0.09 1.0 T 3 -156.8658714 -0.182709E-05 0.167E-02 0.08 1.0 T 4 -156.8658582 0.131962E-04 0.204E-02 0.09 1.0 T 5 -156.8658838 -0.255273E-04 0.423E-03 0.08 2.5 T 6 -156.8658817 0.206682E-05 0.592E-03 0.08 1.8 T 7 -156.8658844 -0.274468E-05 0.489E-04 0.08 21.4 T 8 -156.8658844 0.147312E-07 0.774E-04 0.08 13.5 T 9 -156.8658844 -0.218117E-07 0.164E-04 0.08 64.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720720 Eh change -0.9388547E-05 Eh gradient norm : 0.0010471 Eh/α predicted -0.4711437E-05 ( -49.82%) displ. norm : 0.1015378 α lambda -0.1114254E-04 maximum displ.: 0.0447752 α in ANC's #8, #6, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -156.8656143 -0.156866E+03 0.214E-02 0.08 0.0 T 2 -156.8654921 0.122192E-03 0.603E-02 0.09 1.0 T 3 -156.8655965 -0.104401E-03 0.224E-02 0.08 1.0 T 4 -156.8655848 0.116640E-04 0.239E-02 0.09 1.0 T 5 -156.8656137 -0.288839E-04 0.111E-02 0.08 1.0 T 6 -156.8656093 0.441712E-05 0.998E-03 0.08 1.1 T 7 -156.8656181 -0.883460E-05 0.767E-04 0.08 13.7 T 8 -156.8656181 0.166094E-07 0.896E-04 0.08 11.7 T 9 -156.8656181 -0.324678E-07 0.194E-04 0.08 54.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720839 Eh change -0.1192319E-04 Eh gradient norm : 0.0010235 Eh/α predicted -0.5598867E-05 ( -53.04%) displ. norm : 0.1517325 α lambda -0.1083248E-04 maximum displ.: 0.0675660 α in ANC's #8, #6, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -156.8657859 -0.156866E+03 0.264E-02 0.08 0.0 T 2 -156.8657823 0.362897E-05 0.168E-02 0.08 1.0 T 3 -156.8656211 0.161177E-03 0.367E-02 0.07 1.0 T 4 -156.8656643 -0.431850E-04 0.573E-02 0.09 1.0 T 5 -156.8657646 -0.100249E-03 0.163E-02 0.09 1.0 T 6 -156.8657863 -0.216785E-04 0.342E-03 0.08 3.1 T 7 -156.8657867 -0.480832E-06 0.571E-04 0.08 18.4 T 8 -156.8657867 -0.100724E-07 0.238E-04 0.08 44.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -154.9720953 Eh change -0.1132464E-04 Eh gradient norm : 0.0012374 Eh/α predicted -0.5475720E-05 ( -51.65%) displ. norm : 0.1684686 α lambda -0.1036044E-04 maximum displ.: 0.0762647 α in ANC's #8, #1, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -156.8660485 -0.156866E+03 0.291E-02 0.08 0.0 T 2 -156.8660274 0.210635E-04 0.252E-02 0.09 1.0 T 3 -156.8657699 0.257517E-03 0.588E-02 0.07 1.0 T 4 -156.8660363 -0.266463E-03 0.377E-02 0.08 1.0 T 5 -156.8660366 -0.222865E-06 0.189E-02 0.09 1.0 T 6 -156.8660492 -0.126053E-04 0.653E-03 0.08 1.6 T 7 -156.8660503 -0.115102E-05 0.885E-04 0.08 11.8 T 8 -156.8660503 -0.254184E-07 0.614E-04 0.08 17.1 T 9 -156.8660504 -0.125043E-07 0.215E-04 0.08 48.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.028 sec * total energy : -154.9721058 Eh change -0.1053166E-04 Eh gradient norm : 0.0011547 Eh/α predicted -0.5246921E-05 ( -50.18%) displ. norm : 0.1448334 α lambda -0.8966695E-05 maximum displ.: 0.0666578 α in ANC's #8, #1, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -156.8665195 -0.156867E+03 0.271E-02 0.09 0.0 T 2 -156.8663115 0.208011E-03 0.850E-02 0.07 1.0 T 3 -156.8665052 -0.193747E-03 0.204E-02 0.09 1.0 T 4 -156.8663352 0.170051E-03 0.483E-02 0.07 1.0 T 5 -156.8664929 -0.157662E-03 0.260E-02 0.09 1.0 T 6 -156.8665238 -0.309782E-04 0.687E-03 0.08 1.5 T 7 -156.8665249 -0.104007E-05 0.923E-04 0.08 11.4 T 8 -156.8665249 -0.169789E-07 0.650E-04 0.08 16.1 T 9 -156.8665249 -0.259728E-07 0.323E-04 0.08 32.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721154 Eh change -0.9586818E-05 Eh gradient norm : 0.0007128 Eh/α predicted -0.4529513E-05 ( -52.75%) displ. norm : 0.1436377 α lambda -0.8453740E-05 maximum displ.: 0.0665496 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -156.8669597 -0.156867E+03 0.274E-02 0.09 0.0 T 2 -156.8665819 0.377800E-03 0.107E-01 0.07 1.0 T 3 -156.8669523 -0.370359E-03 0.172E-02 0.09 1.0 T 4 -156.8666728 0.279431E-03 0.577E-02 0.07 1.0 T 5 -156.8669590 -0.286203E-03 0.172E-02 0.09 1.0 T 6 -156.8669675 -0.843480E-05 0.504E-03 0.08 2.1 T 7 -156.8669680 -0.473527E-06 0.136E-03 0.08 7.7 T 8 -156.8669679 0.143473E-07 0.965E-04 0.08 10.9 T 9 -156.8669680 -0.654811E-07 0.246E-04 0.08 42.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721240 Eh change -0.8587679E-05 Eh gradient norm : 0.0008584 Eh/α predicted -0.4266482E-05 ( -50.32%) displ. norm : 0.1322696 α lambda -0.6835080E-05 maximum displ.: 0.0625426 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -156.8667675 -0.156867E+03 0.214E-02 0.09 0.0 T 2 -156.8666329 0.134655E-03 0.579E-02 0.07 1.0 T 3 -156.8667585 -0.125667E-03 0.189E-02 0.09 1.0 T 4 -156.8667597 -0.123113E-05 0.186E-02 0.08 1.0 T 5 -156.8667695 -0.976513E-05 0.394E-03 0.08 2.7 T 6 -156.8667687 0.801523E-06 0.456E-03 0.08 2.3 T 7 -156.8667704 -0.165174E-05 0.137E-03 0.08 7.6 T 8 -156.8667705 -0.887320E-07 0.420E-04 0.08 24.9 T 9 -156.8667705 -0.470763E-08 0.352E-04 0.08 29.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721313 Eh change -0.7385274E-05 Eh gradient norm : 0.0008079 Eh/α predicted -0.3447063E-05 ( -53.33%) displ. norm : 0.1160062 α lambda -0.6404861E-05 maximum displ.: 0.0577471 α in ANC's #1, #8, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -156.8666649 -0.156867E+03 0.173E-02 0.08 0.0 T 2 -156.8665463 0.118526E-03 0.451E-02 0.07 1.0 T 3 -156.8666602 -0.113831E-03 0.187E-02 0.09 1.0 T 4 -156.8666333 0.268916E-04 0.209E-02 0.09 1.0 T 5 -156.8666609 -0.275978E-04 0.123E-02 0.08 1.0 T 6 -156.8666674 -0.652894E-05 0.256E-03 0.08 4.1 T 7 -156.8666677 -0.295401E-06 0.644E-04 0.08 16.3 T 8 -156.8666677 -0.618800E-08 0.409E-04 0.08 25.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.028 sec * total energy : -154.9721393 Eh change -0.7935787E-05 Eh gradient norm : 0.0006970 Eh/α predicted -0.3222389E-05 ( -59.39%) displ. norm : 0.1664185 α lambda -0.1001576E-04 maximum displ.: 0.0837521 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -156.8665843 -0.156867E+03 0.250E-02 0.08 0.0 T 2 -156.8664423 0.141937E-03 0.454E-02 0.07 1.0 T 3 -156.8664972 -0.548732E-04 0.490E-02 0.09 1.0 T 4 -156.8665646 -0.673876E-04 0.197E-02 0.09 1.0 T 5 -156.8665542 0.103954E-04 0.268E-02 0.08 1.0 T 6 -156.8665875 -0.332902E-04 0.644E-03 0.08 1.6 T 7 -156.8665894 -0.195469E-05 0.756E-04 0.08 13.9 T 8 -156.8665894 0.159673E-07 0.917E-04 0.08 11.4 T 9 -156.8665894 -0.283634E-07 0.243E-04 0.08 43.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721506 Eh change -0.1127325E-04 Eh gradient norm : 0.0006039 Eh/α predicted -0.5070623E-05 ( -55.02%) displ. norm : 0.1801539 α lambda -0.8850780E-05 maximum displ.: 0.0923412 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -156.8662479 -0.156866E+03 0.262E-02 0.08 0.0 T 2 -156.8662020 0.458949E-04 0.317E-02 0.08 1.0 T 3 -156.8660969 0.105059E-03 0.511E-02 0.10 1.0 T 4 -156.8662473 -0.150381E-03 0.232E-02 0.08 1.0 T 5 -156.8662117 0.355575E-04 0.276E-02 0.08 1.0 T 6 -156.8662492 -0.374680E-04 0.564E-03 0.08 1.9 T 7 -156.8662510 -0.176515E-05 0.878E-04 0.08 11.9 T 8 -156.8662509 0.222075E-07 0.101E-03 0.08 10.3 T 9 -156.8662510 -0.365660E-07 0.372E-04 0.08 28.2 T 10 -156.8662510 -0.796749E-08 0.135E-04 0.08 77.8 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721592 Eh change -0.8612240E-05 Eh gradient norm : 0.0008425 Eh/α predicted -0.4491484E-05 ( -47.85%) displ. norm : 0.1233530 α lambda -0.6180090E-05 maximum displ.: 0.0657518 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -156.8662973 -0.156866E+03 0.182E-02 0.08 0.0 T 2 -156.8661766 0.120745E-03 0.474E-02 0.07 1.0 T 3 -156.8662847 -0.108172E-03 0.238E-02 0.09 1.0 T 4 -156.8662938 -0.910604E-05 0.138E-02 0.09 1.0 T 5 -156.8662834 0.104489E-04 0.150E-02 0.08 1.0 T 6 -156.8662999 -0.165372E-04 0.200E-03 0.08 5.2 T 7 -156.8663002 -0.258195E-06 0.456E-04 0.08 23.0 T 8 -156.8663002 -0.740798E-08 0.508E-04 0.08 20.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721659 Eh change -0.6771638E-05 Eh gradient norm : 0.0006981 Eh/α predicted -0.3112296E-05 ( -54.04%) displ. norm : 0.1311711 α lambda -0.7190610E-05 maximum displ.: 0.0711311 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -156.8666025 -0.156867E+03 0.198E-02 0.09 0.0 T 2 -156.8662631 0.339355E-03 0.820E-02 0.07 1.0 T 3 -156.8666079 -0.344825E-03 0.142E-02 0.08 1.0 T 4 -156.8666048 0.319346E-05 0.133E-02 0.09 1.0 T 5 -156.8666032 0.157236E-05 0.786E-03 0.08 1.3 T 6 -156.8666079 -0.469594E-05 0.445E-03 0.08 2.4 T 7 -156.8666091 -0.121956E-05 0.136E-03 0.08 7.7 T 8 -156.8666092 -0.128447E-06 0.293E-04 0.08 35.7 T 9 -156.8666092 -0.175564E-08 0.257E-04 0.08 40.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721744 Eh change -0.8496715E-05 Eh gradient norm : 0.0005217 Eh/α predicted -0.3626351E-05 ( -57.32%) displ. norm : 0.1815869 α lambda -0.8748022E-05 maximum displ.: 0.0995343 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -156.8664933 -0.156866E+03 0.273E-02 0.09 0.0 T 2 -156.8658738 0.619449E-03 0.116E-01 0.06 1.0 T 3 -156.8665008 -0.626990E-03 0.181E-02 0.09 1.0 T 4 -156.8665007 0.124249E-06 0.185E-02 0.08 1.0 T 5 -156.8665014 -0.742757E-06 0.106E-02 0.08 1.0 T 6 -156.8664962 0.523141E-05 0.113E-02 0.09 1.0 T 7 -156.8665049 -0.869458E-05 0.207E-03 0.08 5.1 T 8 -156.8665051 -0.201938E-06 0.411E-04 0.08 25.5 T 9 -156.8665051 -0.649834E-09 0.223E-04 0.08 47.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721841 Eh change -0.9713788E-05 Eh gradient norm : 0.0005587 Eh/α predicted -0.4440468E-05 ( -54.29%) displ. norm : 0.1804871 α lambda -0.6823521E-05 maximum displ.: 0.1010635 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -156.8664269 -0.156866E+03 0.272E-02 0.09 0.0 T 2 -156.8657483 0.678639E-03 0.120E-01 0.06 1.0 T 3 -156.8664370 -0.688689E-03 0.178E-02 0.09 1.0 T 4 -156.8664347 0.230537E-05 0.179E-02 0.09 1.0 T 5 -156.8664323 0.231688E-05 0.110E-02 0.08 1.0 T 6 -156.8664328 -0.470710E-06 0.112E-02 0.09 1.0 T 7 -156.8664398 -0.699356E-05 0.193E-03 0.08 5.4 T 8 -156.8664400 -0.184255E-06 0.551E-04 0.08 19.0 T 9 -156.8664400 0.114113E-09 0.259E-04 0.08 40.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.027 sec * total energy : -154.9721917 Eh change -0.7590172E-05 Eh gradient norm : 0.0005888 Eh/α predicted -0.3465902E-05 ( -54.34%) displ. norm : 0.1487178 α lambda -0.5533431E-05 maximum displ.: 0.0853932 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -156.8664643 -0.156866E+03 0.244E-02 0.09 0.0 T 2 -156.8656280 0.836251E-03 0.129E-01 0.06 1.0 T 3 -156.8664775 -0.849492E-03 0.142E-02 0.08 1.0 T 4 -156.8664704 0.714404E-05 0.156E-02 0.09 1.0 T 5 -156.8664664 0.392598E-05 0.104E-02 0.08 1.0 T 6 -156.8664769 -0.104846E-04 0.738E-03 0.09 1.4 T 7 -156.8664795 -0.258204E-05 0.162E-03 0.09 6.5 T 8 -156.8664796 -0.923426E-07 0.768E-04 0.09 13.7 T 9 -156.8664796 -0.174037E-07 0.227E-04 0.09 46.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.028 sec * total energy : -154.9721984 Eh change -0.6653880E-05 Eh gradient norm : 0.0004557 Eh/α predicted -0.2798916E-05 ( -57.94%) displ. norm : 0.1715045 α lambda -0.6629408E-05 maximum displ.: 0.0993528 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -156.8663500 -0.156866E+03 0.272E-02 0.09 0.0 T 2 -156.8654678 0.882232E-03 0.131E-01 0.06 1.0 T 3 -156.8663637 -0.895925E-03 0.169E-02 0.09 1.0 T 4 -156.8663425 0.212198E-04 0.201E-02 0.09 1.0 T 5 -156.8663409 0.158413E-05 0.146E-02 0.08 1.0 T 6 -156.8663651 -0.242339E-04 0.547E-03 0.09 1.9 T 7 -156.8663664 -0.127395E-05 0.123E-03 0.09 8.5 T 8 -156.8663665 -0.590491E-07 0.689E-04 0.09 15.2 T 9 -156.8663665 -0.112537E-07 0.375E-04 0.09 28.0 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.027 sec * total energy : -154.9722059 Eh change -0.7474692E-05 Eh gradient norm : 0.0004598 Eh/α predicted -0.3361152E-05 ( -55.03%) displ. norm : 0.1626519 α lambda -0.5738122E-05 maximum displ.: 0.0962597 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -156.8663289 -0.156866E+03 0.255E-02 0.09 0.0 T 2 -156.8655176 0.811337E-03 0.124E-01 0.06 1.0 T 3 -156.8663418 -0.824243E-03 0.148E-02 0.09 1.0 T 4 -156.8663036 0.382219E-04 0.221E-02 0.09 1.0 T 5 -156.8663274 -0.238170E-04 0.126E-02 0.08 1.0 T 6 -156.8663438 -0.163938E-04 0.289E-03 0.09 3.6 T 7 -156.8663441 -0.308268E-06 0.763E-04 0.09 13.7 T 8 -156.8663441 -0.319146E-07 0.347E-04 0.09 30.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -154.9722120 Eh change -0.6086868E-05 Eh gradient norm : 0.0005775 Eh/α predicted -0.2905451E-05 ( -52.27%) displ. norm : 0.1184917 α lambda -0.4118548E-05 maximum displ.: 0.0718093 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -156.8664231 -0.156866E+03 0.167E-02 0.09 0.0 T 2 -156.8661729 0.250211E-03 0.686E-02 0.07 1.0 T 3 -156.8664278 -0.254881E-03 0.106E-02 0.09 1.0 T 4 -156.8664076 0.201256E-04 0.157E-02 0.09 1.0 T 5 -156.8664198 -0.121963E-04 0.991E-03 0.08 1.1 T 6 -156.8664283 -0.850326E-05 0.122E-03 0.09 8.6 T 7 -156.8664284 -0.364941E-07 0.419E-04 0.09 25.0 T 8 -156.8664284 -0.402943E-08 0.201E-04 0.09 52.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.027 sec * total energy : -154.9722167 Eh change -0.4772961E-05 Eh gradient norm : 0.0005166 Eh/α predicted -0.2077080E-05 ( -56.48%) displ. norm : 0.1177323 α lambda -0.4343071E-05 maximum displ.: 0.0718828 α in ANC's #1, #3, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 64 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0250796 Eh -15.7377 kcal/mol total RMSD : 0.9479919 a0 0.5017 Å total power (kW/mol): -1.0288492 (step) -8.8729 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.421 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.224 sec ( 3.019%) ANC generation ... 0 min, 0.018 sec ( 0.242%) coordinate transformation ... 0 min, 0.003 sec ( 0.047%) single point calculation ... 0 min, 7.101 sec ( 95.684%) optimization log ... 0 min, 0.019 sec ( 0.254%) hessian update ... 0 min, 0.003 sec ( 0.038%) rational function ... 0 min, 0.011 sec ( 0.142%) ================ final structure: ================ 91 xtb: 6.5.1 (b24c23e) N -0.91042835855499 1.12357451310081 5.75416305924691 Mo -2.27216656079996 2.56535328328809 5.63151734911315 N -3.98729901299428 3.13442600157889 6.35422117923271 C -4.15759892973974 3.20400886705111 7.79500809783950 C -3.09153432136447 2.31663478960047 8.43745665133553 N -1.79110073874232 2.59022809415008 7.80814115959401 C -0.81957296702593 1.52368473558065 8.11813214200335 C -0.88336431607144 0.45524847769558 7.03899786552156 C -1.25000431844359 3.87702096324082 8.28915130679606 C -0.37407184669889 4.47444819051116 7.19270049332875 N -1.16458521805633 4.50658537926468 5.95353600776334 H -0.01068546195794 -0.20849558961089 7.12280675517039 H -1.78796909114040 -0.17031187320418 7.16366050877997 H 0.18747479162177 1.94921266221120 8.10843255043505 H -1.00557890050687 1.09878901939758 9.11112302318396 H -0.03507597081299 5.47788704700750 7.47998158860762 H 0.50719364491732 3.84661757809254 7.01779418356364 H -2.06944220091944 4.56314632826808 8.51270727943118 H -0.67667349804436 3.73975305869482 9.21329437478736 H -5.14286429196269 2.84628754245041 8.10953800831459 H -4.07539932422403 4.24888350441635 8.13865895826700 H -3.36668456864239 1.27661097394373 8.22895934969907 H -3.04569622297040 2.46703475495299 9.52468796487049 C -3.31094208991612 -5.74148522433426 1.98067853150938 C -2.55421760142957 -4.66347402599616 2.70051006958526 O -1.48865157435396 -4.87339303078977 3.24618469781571 C -3.17321300901547 -3.30672708146822 2.73366284098495 C -4.29610724866528 -2.96205498029020 1.97632722433346 C -4.81958804179328 -1.68241736481301 2.05953339078033 C -4.25059178684925 -0.77175053833870 2.92105466719944 F -4.73919449173251 0.48942016992220 2.95506913940197 C -3.12614525997007 -1.07856581700336 3.70838864379579 C -2.57001932820963 -0.05304524954067 4.56505521793459 O -3.29360991858996 0.75726264818309 5.18774613688788 C -1.06678625642587 0.16266230032036 4.69360804938018 C -2.59130728842299 -2.36166648123128 3.56927868912666 C -8.10091961594091 5.66012709941366 1.44051319027275 C -6.71342277375801 5.22205324240441 1.79963713413761 O -6.10618378948708 4.38131915429438 1.16478312938300 C -6.08868482061892 5.85716102763307 2.99573631265958 C -6.79535432003564 6.62845084761444 3.92250236070024 C -6.14393662729612 7.14546533358586 5.02934447009405 C -4.80445733786564 6.87608759377466 5.22799247366890 F -4.20331930208681 7.40302106460099 6.31832125883782 C -4.05792032487746 6.10707644005759 4.32541815714501 C -2.64819737790613 5.73440029424978 4.48661251901072 O -1.92919900787688 5.44798429774944 3.54016999007844 C -2.07564385475433 5.66105556019855 5.90004504107041 C -4.73466304440800 5.63463482132263 3.19994043717725 C -8.87490410828441 -3.11783159585372 3.08160389866390 C -7.74874785273117 -2.47154700013642 3.83419941875523 O -6.86275075677905 -3.11533412062743 4.35889561555462 C -7.75036649466744 -0.98051878503758 3.90808494988124 C -8.54451788283244 -0.17295965985474 3.09338777638819 C -8.46704524898283 1.20398468332362 3.19496171257276 C -7.59123512970293 1.77869511819211 4.09788385552167 F -7.56527259458171 3.12742717648009 4.17434039311455 C -6.78615087129899 1.00784423266402 4.93620377422577 C -5.79088836251528 1.52826276123177 5.90587688925613 O -5.43489832460274 0.85868920247234 6.85084603300599 C -5.22214501819074 2.92703550552090 5.64815652412976 C -6.89540245995507 -0.37669782532227 4.82284528622385 H -2.79945351110897 -6.69201799024640 2.11046273043763 H -4.32227618060076 -5.81178059420015 2.37410985819602 H -3.36459645417958 -5.50967733780692 0.91905388412984 H -4.75702212435069 -3.67406478113771 1.31376680812898 H -5.66327597564963 -1.38230753364741 1.45870827550032 H -0.69055376280719 0.58488316511673 3.75253302590654 H -0.54200288949942 -0.78193463273761 4.88184965673043 H -1.73092083377109 -2.66023786417961 4.14831510965095 H -8.13614318177626 6.74078472253487 1.32634731191030 H -8.78863373366271 5.37477577918087 2.23357180712190 H -8.40583975793577 5.18315150348876 0.51257435357548 H -7.84565015869765 6.82603179260178 3.79298540273670 H -6.66714359845518 7.75635507016659 5.74821563622180 H -1.53404513853456 6.60004658469891 6.09840117556577 H -2.86954451180655 5.54884440682237 6.63725053895132 H -4.18517550612985 5.05999929935437 2.46953518528491 H -9.83270499227656 -2.74795193413679 3.43882307351420 H -8.82556190046104 -4.19606855400752 3.21098689053904 H -8.78873877645732 -2.88675648251653 2.02177669524953 H -9.21678649482788 -0.60591198251914 2.37126875697100 H -9.07451925192264 1.84191422054352 2.57300126303412 H -5.99059846322864 3.65399998155889 5.95491026556293 H -5.04605666491351 3.04492318120313 4.57559828028299 H -6.27908198759249 -0.99817720211348 5.45666301360989 N -2.22928625008733 2.76859355154645 3.90039923794464 N -2.17411425151212 2.89563032715935 2.61127620390439 H -0.51657143724773 4.64646408091813 5.16354265632338 H -3.03982127203531 3.15045158668681 2.13754083252260 H -1.33705205798527 3.31801553942737 2.21057331329103 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9870 N1-C8=1.4485 N1-C35=1.4396 Mo2-N1=1.9870 Mo2-N3=1.9462 Mo2-N6=2.2293 Mo2-N11=2.2581 Mo2-C33=2.8429 Mo2-O34=2.1236 Mo2-C35=2.8470 Mo2-N87=1.7435 N3-Mo2=1.9462 N3-C4=1.4525 N3-C61=1.4375 C4-N3=1.4525 C4-C5=1.5286 C4-H20=1.0944 C4-H21=1.1030 C5-C4=1.5286 C5-N6=1.4704 C5-H22=1.0958 C5-H23=1.0985 N6-Mo2=2.2293 N6-C5=1.4704 N6-C7=1.4756 N6-C9=1.4765 C7-N6=1.4756 C7-C8=1.5199 C7-H14=1.0933 C7-H15=1.0960 C8-N1=1.4485 C8-C7=1.5199 C8-H12=1.0996 C8-H13=1.1069 C9-N6=1.4765 C9-C10=1.5252 C9-H18=1.0919 C9-H19=1.0962 C10-C9=1.5252 C10-N11=1.4702 C10-H16=1.0974 C10-H17=1.0961 N11-Mo2=2.2581 N11-C10=1.4702 N11-C48=1.4716 N11-H89=1.0313 H12-C8=1.0996 H13-C8=1.1069 H14-C7=1.0933 H15-C7=1.0960 H16-C10=1.0974 H17-C10=1.0961 H18-C9=1.0919 H19-C9=1.0962 H20-C4=1.0944 H21-C4=1.1030 H22-C5=1.0958 H23-C5=1.0985 C24-C25=1.5010 C24-H63=1.0872 C24-H64=1.0874 C24-H65=1.0880 C25-C24=1.5010 C25-O26=1.2154 C25-C27=1.4916 O26-C25=1.2154 C27-C25=1.4916 C27-C28=1.3976 C27-C36=1.3892 C28-C27=1.3976 C28-C29=1.3851 C28-H66=1.0763 C29-C28=1.3851 C29-C30=1.3767 C29-H67=1.0784 C30-C29=1.3767 C30-F31=1.3529 C30-C32=1.4066 F31-C30=1.3529 C32-C30=1.4066 C32-C33=1.4474 C32-C36=1.3971 C33-Mo2=2.8429 C33-C32=1.4474 C33-O34=1.2522 C33-C35=1.5241 O34-Mo2=2.1236 O34-C33=1.2522 C35-N1=1.4396 C35-Mo2=2.8470 C35-C33=1.5241 C35-H68=1.0979 C35-H69=1.0969 C36-C27=1.3892 C36-C32=1.3971 C36-H70=1.0792 C37-C38=1.4987 C37-H71=1.0872 C37-H72=1.0878 C37-H73=1.0870 C38-C37=1.4987 C38-O39=1.2160 C38-C40=1.4914 O39-C38=1.2160 C40-C38=1.4914 C40-C41=1.3976 C40-C49=1.3873 C41-C40=1.3976 C41-C42=1.3845 C41-H74=1.0765 C42-C41=1.3845 C42-C43=1.3807 C42-H75=1.0788 C43-C42=1.3807 C43-F44=1.3520 C43-C45=1.4012 F44-C43=1.3520 C45-C43=1.4012 C45-C46=1.4670 C45-C49=1.3957 C46-C45=1.4670 C46-O47=1.2226 C46-C48=1.5268 O47-C46=1.2226 C48-N11=1.4716 C48-C46=1.5268 C48-H76=1.1020 C48-H77=1.0892 C49-C40=1.3873 C49-C45=1.3957 C49-H78=1.0796 C50-C51=1.5008 C50-H79=1.0871 C50-H80=1.0871 C50-H81=1.0881 C51-C50=1.5008 C51-O52=1.2144 C51-C53=1.4929 O52-C51=1.2144 C53-C51=1.4929 C53-C54=1.3952 C53-C62=1.3901 C54-C53=1.3952 C54-C55=1.3829 C54-H82=1.0774 C55-C54=1.3829 C55-C56=1.3830 C55-H83=1.0783 C56-C55=1.3830 C56-F57=1.3511 C56-C58=1.3947 F57-C56=1.3511 C58-C56=1.3947 C58-C59=1.4838 C58-C62=1.3935 C59-C58=1.4838 C59-O60=1.2116 C59-C61=1.5318 O60-C59=1.2116 C61-N3=1.4375 C61-C59=1.5318 C61-H84=1.1014 C61-H85=1.0933 C62-C53=1.3901 C62-C58=1.3935 C62-H86=1.0807 H63-C24=1.0872 H64-C24=1.0874 H65-C24=1.0880 H66-C28=1.0763 H67-C29=1.0784 H68-C35=1.0979 H69-C35=1.0969 H70-C36=1.0792 H71-C37=1.0872 H72-C37=1.0878 H73-C37=1.0870 H74-C41=1.0765 H75-C42=1.0788 H76-C48=1.1020 H77-C48=1.0892 H78-C49=1.0796 H79-C50=1.0871 H80-C50=1.0871 H81-C50=1.0881 H82-C54=1.0774 H83-C55=1.0783 H84-C61=1.1014 H85-C61=1.0933 H86-C62=1.0807 N87-Mo2=1.7435 N87-N88=1.2965 N88-N87=1.2965 N88-H90=1.0192 N88-H91=1.0196 H89-N11=1.0313 H90-N88=1.0192 H91-N88=1.0196 C H Rav=1.0901 sigma=0.0084 Rmin=1.0763 Rmax=1.1069 36 C C Rav=1.4415 sigma=0.0578 Rmin=1.3767 Rmax=1.5318 33 N H Rav=1.0234 sigma=0.0056 Rmin=1.0192 Rmax=1.0313 3 N C Rav=1.4603 sigma=0.0148 Rmin=1.4375 Rmax=1.4765 9 N N Rav=1.2965 sigma=0.0000 Rmin=1.2965 Rmax=1.2965 1 O C Rav=1.2220 sigma=0.0139 Rmin=1.2116 Rmax=1.2522 6 F C Rav=1.3520 sigma=0.0007 Rmin=1.3511 Rmax=1.3529 3 Mo C Rav=2.8450 sigma=0.0021 Rmin=2.8429 Rmax=2.8470 2 Mo N Rav=2.0328 sigma=0.1911 Rmin=1.7435 Rmax=2.2581 5 Mo O Rav=2.1236 sigma=0.0000 Rmin=2.1236 Rmax=2.1236 1 selected bond angles (degree) -------------------- C8-N1-Mo2=113.72 C35-N1-Mo2=111.37 C35-N1-C8=110.33 N3-Mo2-N1=142.49 N6-Mo2-N1= 78.46 N6-Mo2-N3= 79.88 N11-Mo2-N1=106.19 N11-Mo2-N3= 97.35 N11-Mo2-N6= 75.25 C33-Mo2-N1= 55.02 C33-Mo2-N3=108.44 C33-Mo2-N6=113.53 C33-Mo2-N11=153.73 O34-Mo2-N1= 74.02 O34-Mo2-N3= 84.41 O34-Mo2-N6=108.50 O34-Mo2-N11=176.13 O34-Mo2-C33= 24.08 C35-Mo2-N1= 28.09 C35-Mo2-N3=137.92 C35-Mo2-N6=103.87 C35-Mo2-N11=124.39 C35-Mo2-C33= 31.07 C35-Mo2-O34= 54.28 N87-Mo2-N1= 97.41 N87-Mo2-N3=110.87 N87-Mo2-N6=164.33 N87-Mo2-N11= 91.68 N87-Mo2-C33= 74.78 N87-Mo2-O34= 84.47 N87-Mo2-C35= 76.17 C4-N3-Mo2=119.06 C61-N3-Mo2=122.17 C61-N3-C4=113.17 C5-C4-N3=107.90 H20-C4-N3=112.02 H20-C4-C5=108.50 H21-C4-N3=110.22 H21-C4-C5=111.53 H21-C4-H20=106.69 N6-C5-C4=109.20 H22-C5-C4=107.21 H22-C5-N6=108.50 H23-C5-C4=111.44 H23-C5-N6=111.17 H23-C5-H22=109.19 C5-N6-Mo2=103.00 C7-N6-Mo2=109.82 C7-N6-C5=110.97 C9-N6-Mo2=114.01 C9-N6-C5=110.29 C9-N6-C7=108.67 C8-C7-N6=109.35 H14-C7-N6=108.86 H14-C7-C8=107.82 H15-C7-N6=111.03 H15-C7-C8=111.32 H15-C7-H14=108.38 C7-C8-N1=107.83 H12-C8-N1=111.16 H12-C8-C7=109.69 H13-C8-N1=110.21 H13-C8-C7=110.59 H13-C8-H12=107.39 C10-C9-N6=108.52 H18-C9-N6=109.84 H18-C9-C10=109.39 H19-C9-N6=110.93 H19-C9-C10=110.78 H19-C9-H18=107.37 N11-C10-C9=107.80 H16-C10-C9=110.33 H16-C10-N11=111.52 H17-C10-C9=110.62 H17-C10-N11=108.08 H17-C10-H16=108.49 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=333.09 N3-Mo2-N1-C35= 98.51 N6-Mo2-N1-C8= 29.01 N6-Mo2-N1-C35=154.43 N11-Mo2-N1-C8= 99.74 N11-Mo2-N1-C35=225.17 C33-Mo2-N1-C8=259.21 C33-Mo2-N1-C35= 24.63 O34-Mo2-N1-C8=275.72 O34-Mo2-N1-C35= 41.14 C35-Mo2-N1-C8=234.58 N87-Mo2-N1-C8=193.68 N87-Mo2-N1-C35=319.10 C4-N3-Mo2-N1= 51.50 C4-N3-Mo2-N6=355.98 C4-N3-Mo2-N11=282.47 C4-N3-Mo2-C33=107.57 C4-N3-Mo2-O34=105.94 C4-N3-Mo2-C35= 95.52 C4-N3-Mo2-N87=187.84 C61-N3-Mo2-N1=259.72 C61-N3-Mo2-N6=204.20 C61-N3-Mo2-N11=130.69 C61-N3-Mo2-C33=315.78 C61-N3-Mo2-O34=314.16 C61-N3-Mo2-C35=303.74 C61-N3-Mo2-N87= 36.05 C5-C4-N3-Mo2=339.18 C5-C4-N3-C61=133.38 H20-C4-N3-Mo2=219.82 H20-C4-N3-C61= 14.01 H21-C4-N3-Mo2=101.19 H21-C4-N3-C61=255.38 N6-C5-C4-N3= 46.34 N6-C5-C4-H20=167.92 N6-C5-C4-H21=285.15 H22-C5-C4-N3=288.98 H22-C5-C4-H20= 50.56 H22-C5-C4-H21=167.79 H23-C5-C4-N3=169.55 H23-C5-C4-H20=291.13 H23-C5-C4-H21= 48.36 C5-N6-Mo2-N1=239.14 C5-N6-Mo2-N3= 28.32 C5-N6-Mo2-N11=128.77 C5-N6-Mo2-C33=282.49 C5-N6-Mo2-O34=307.76 C5-N6-Mo2-C35=251.22 C5-N6-Mo2-N87=163.04 C7-N6-Mo2-N1=357.41 C7-N6-Mo2-N3=146.59 C7-N6-Mo2-N11=247.04 C7-N6-Mo2-C33= 40.77 C7-N6-Mo2-O34= 66.03 C7-N6-Mo2-C35= 9.50 C7-N6-Mo2-N87=281.32 C9-N6-Mo2-N1=119.63 C9-N6-Mo2-N3=268.81 C9-N6-Mo2-N11= 9.26 C9-N6-Mo2-C33=162.99 C9-N6-Mo2-O34=188.25 C9-N6-Mo2-C35=131.72 C9-N6-Mo2-N87= 43.54 Mo2-N6-C5-C4=313.07 Mo2-N6-C5-H22= 69.61 Mo2-N6-C5-H23=189.70 C7-N6-C5-C4=195.60 C7-N6-C5-H22=312.15 C7-N6-C5-H23= 72.23 C9-N6-C5-C4= 75.12 C9-N6-C5-H22=191.66 C9-N6-C5-H23=311.75 C8-C7-N6-Mo2=337.91 C8-C7-N6-C5= 91.13 C8-C7-N6-C9=212.57 H14-C7-N6-Mo2= 95.47 H14-C7-N6-C5=208.69 H14-C7-N6-C9=330.13 H15-C7-N6-Mo2=214.69 H15-C7-N6-C5=327.91 H15-C7-N6-C9= 89.35 C7-C8-N1-Mo2=310.04 C7-C8-N1-C35=184.07 H12-C8-N1-Mo2=189.78 H12-C8-N1-C35= 63.81 H13-C8-N1-Mo2= 70.84 H13-C8-N1-C35=304.87 N1-C8-C7-N6= 45.14 N1-C8-C7-H14=286.93 N1-C8-C7-H15=168.18 H12-C8-C7-N6=166.32 H12-C8-C7-H14= 48.11 H12-C8-C7-H15=289.37 H13-C8-C7-N6=284.58 H13-C8-C7-H14=166.37 H13-C8-C7-H15= 47.63 C10-C9-N6-Mo2=324.24 C10-C9-N6-C5=208.94 C10-C9-N6-C7= 87.08 H18-C9-N6-Mo2= 83.78 H18-C9-N6-C5=328.48 H18-C9-N6-C7=206.63 H19-C9-N6-Mo2=202.32 H19-C9-N6-C5= 87.03 H19-C9-N6-C7=325.17 N11-C10-C9-N6= 52.49 N11-C10-C9-H18=292.67 N11-C10-C9-H19=174.50 H16-C10-C9-N6=174.48 H16-C10-C9-H18= 54.66 H16-C10-C9-H19=296.48 H17-C10-C9-N6=294.52 H17-C10-C9-H18=174.70 H17-C10-C9-H19= 56.53 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 253 : : # atomic orbitals 252 : : # shells 144 : : # electrons 275 : : 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 -156.8664284 -0.156866E+03 0.110E-04 0.09 0.0 T 2 -156.8664284 0.802950E-08 0.481E-04 0.09 21.8 T 3 -156.8664284 -0.810840E-08 0.855E-05 0.09 122.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8610780 -23.4311 ... ... ... ... 132 2.0000 -0.4207458 -11.4491 133 2.0000 -0.4158458 -11.3157 134 2.0000 -0.4137765 -11.2594 135 2.0000 -0.4059429 -11.0463 136 2.0000 -0.3920868 -10.6692 137 2.0000 -0.3756386 -10.2216 138 0.8432 -0.3306999 -8.9988 (HOMO) 139 0.1568 -0.3275033 -8.9118 (LUMO) 140 0.0000 -0.3181328 -8.6568 141 -0.3113327 -8.4718 142 -0.3079270 -8.3791 143 -0.3028000 -8.2396 ... ... ... 252 1.6486477 44.8620 ------------------------------------------------------------- HL-Gap 0.0031965 Eh 0.0870 eV Fermi-level -0.3411435 Eh -9.2830 eV SCC (total) 0 d, 0 h, 0 min, 0.061 sec SCC setup ... 0 min, 0.001 sec ( 2.080%) Dispersion ... 0 min, 0.001 sec ( 1.723%) classical contributions ... 0 min, 0.000 sec ( 0.180%) integral evaluation ... 0 min, 0.007 sec ( 11.476%) iterations ... 0 min, 0.024 sec ( 38.773%) molecular gradient ... 0 min, 0.027 sec ( 44.807%) printout ... 0 min, 0.001 sec ( 0.914%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -154.972216725384 Eh :: :: total w/o Gsasa/hb -154.934319043908 Eh :: :: gradient norm 0.000517122162 Eh/a0 :: :: HOMO-LUMO gap 0.086982404650 eV :: ::.................................................:: :: SCC energy -156.866428383141 Eh :: :: -> isotropic ES 0.304873988819 Eh :: :: -> anisotropic ES -0.010351016285 Eh :: :: -> anisotropic XC 0.054197004714 Eh :: :: -> dispersion -0.133872278761 Eh :: :: -> Gsolv -0.090987976845 Eh :: :: -> Gelec -0.053090295369 Eh :: :: -> Gsasa -0.042421561347 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.887546334376 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999998 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00052 estimated CPU time 40.93 min estimated wall time 3.41 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : -29.76 6.83 10.86 13.99 18.77 22.80 eigval : 28.00 35.82 36.03 39.88 44.16 52.59 eigval : 54.84 65.66 79.77 82.60 88.43 94.87 eigval : 97.70 103.21 108.70 114.04 114.82 119.64 eigval : 125.68 143.99 148.86 158.35 160.15 166.91 eigval : 182.83 185.90 189.67 196.18 197.72 201.18 eigval : 208.36 214.73 221.27 230.94 242.57 252.96 eigval : 255.49 259.90 267.86 282.37 292.19 296.43 eigval : 302.41 308.12 312.81 319.09 324.77 325.14 eigval : 326.19 332.11 344.15 353.91 367.83 370.19 eigval : 388.28 392.48 404.69 413.26 417.85 420.76 eigval : 436.55 447.91 449.19 450.33 451.02 459.86 eigval : 470.00 476.01 478.16 497.19 515.87 521.51 eigval : 523.84 527.82 530.21 545.60 555.15 556.67 eigval : 559.81 563.84 569.63 573.48 585.45 600.56 eigval : 602.49 614.71 619.26 635.32 640.92 642.85 eigval : 648.85 672.27 673.34 683.98 695.18 707.32 eigval : 716.33 779.59 784.07 794.85 798.01 815.69 eigval : 821.44 832.08 860.31 864.60 866.73 868.08 eigval : 872.14 873.31 883.53 898.08 900.48 906.84 eigval : 910.47 916.14 924.26 929.57 940.61 969.05 eigval : 974.23 976.84 977.37 980.76 985.17 987.14 eigval : 989.78 995.71 1003.83 1005.47 1022.97 1028.22 eigval : 1043.34 1050.27 1056.03 1065.79 1081.86 1091.56 eigval : 1095.97 1097.48 1098.24 1103.67 1111.31 1115.21 eigval : 1119.87 1123.24 1124.93 1128.14 1143.13 1156.00 eigval : 1169.71 1175.10 1185.75 1186.95 1189.71 1191.14 eigval : 1194.80 1196.41 1198.69 1198.83 1213.83 1220.48 eigval : 1221.70 1224.20 1225.33 1228.74 1237.47 1240.71 eigval : 1249.58 1255.02 1258.02 1270.79 1276.68 1282.69 eigval : 1316.85 1321.25 1327.93 1328.75 1333.56 1333.95 eigval : 1334.70 1340.57 1351.24 1356.58 1357.46 1358.33 eigval : 1359.00 1388.28 1389.07 1389.53 1411.08 1418.74 eigval : 1426.80 1435.04 1439.75 1441.49 1442.48 1443.74 eigval : 1447.06 1447.89 1448.82 1449.55 1449.83 1453.48 eigval : 1458.86 1465.22 1469.36 1471.40 1477.90 1486.18 eigval : 1496.12 1531.01 1532.20 1550.19 1557.80 1561.87 eigval : 1568.93 1613.47 1686.87 1693.59 1696.89 1701.63 eigval : 2786.20 2821.72 2853.50 2869.69 2881.06 2885.29 eigval : 2901.56 2906.79 2924.75 2933.55 2934.96 2942.35 eigval : 2946.13 2954.40 2958.12 2970.52 2990.62 3012.12 eigval : 3023.04 3025.22 3027.19 3034.35 3036.29 3038.97 eigval : 3054.44 3056.76 3056.90 3091.86 3095.11 3099.17 eigval : 3108.77 3109.75 3111.23 3122.21 3130.00 3130.44 eigval : 3173.74 3247.42 3270.86 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8610782 -23.4311 ... ... ... ... 126 2.0000 -0.4475623 -12.1788 127 2.0000 -0.4463887 -12.1469 128 2.0000 -0.4447067 -12.1011 129 2.0000 -0.4393573 -11.9555 130 2.0000 -0.4382743 -11.9260 131 2.0000 -0.4219670 -11.4823 132 2.0000 -0.4207458 -11.4491 133 2.0000 -0.4158457 -11.3157 134 2.0000 -0.4137766 -11.2594 135 2.0000 -0.4059427 -11.0463 136 2.0000 -0.3920867 -10.6692 137 2.0000 -0.3756385 -10.2216 138 0.8432 -0.3306998 -8.9988 (HOMO) 139 0.1568 -0.3275033 -8.9118 (LUMO) 140 0.0000 -0.3181327 -8.6568 141 -0.3113327 -8.4718 142 -0.3079270 -8.3791 143 -0.3027999 -8.2396 144 -0.2997546 -8.1567 145 -0.2740422 -7.4571 146 -0.2575388 -7.0080 147 -0.2518226 -6.8524 148 -0.2469441 -6.7197 149 -0.2443035 -6.6478 ... ... ... 252 1.6486476 44.8620 ------------------------------------------------------------- HL-Gap 0.0031965 Eh 0.0870 eV Fermi-level -0.3411434 Eh -9.2830 eV # Z covCN q C6AA α(0) 1 7 N 2.685 -0.261 26.761 7.683 2 42 Mo 5.974 0.467 366.134 39.355 3 7 N 2.677 -0.255 26.619 7.663 4 6 C 3.862 0.013 20.317 6.410 5 6 C 3.879 -0.009 20.689 6.467 6 7 N 3.528 -0.114 23.471 7.195 7 6 C 3.811 -0.015 20.838 6.498 8 6 C 3.913 0.015 20.259 6.397 9 6 C 3.788 -0.026 21.052 6.535 10 6 C 3.772 -0.021 20.986 6.528 11 7 N 3.467 -0.133 23.880 7.258 12 1 H 0.923 0.058 2.219 2.330 13 1 H 0.922 0.051 2.305 2.374 14 1 H 0.924 0.083 1.949 2.183 15 1 H 0.924 0.073 2.054 2.241 16 1 H 0.924 0.094 1.844 2.124 17 1 H 0.924 0.095 1.830 2.116 18 1 H 0.924 0.090 1.879 2.144 19 1 H 0.924 0.092 1.864 2.135 20 1 H 0.924 0.065 2.144 2.290 21 1 H 0.923 0.046 2.373 2.409 22 1 H 0.924 0.098 1.802 2.099 23 1 H 0.923 0.066 2.133 2.284 24 6 C 3.754 -0.146 23.382 6.895 25 6 C 2.819 0.242 22.959 7.851 26 8 O 0.857 -0.399 21.658 6.240 27 6 C 2.966 -0.009 28.248 8.718 28 6 C 2.923 -0.025 28.625 8.774 29 6 C 2.913 -0.044 29.085 8.843 30 6 C 2.791 0.174 24.249 8.066 31 9 F 0.786 -0.226 11.509 4.007 32 6 C 2.963 -0.018 28.466 8.751 33 6 C 3.039 0.194 23.837 8.008 34 8 O 1.615 -0.305 19.118 5.901 35 6 C 3.959 -0.008 20.651 6.457 36 6 C 2.931 -0.022 28.555 8.763 37 6 C 3.754 -0.149 23.436 6.903 38 6 C 2.819 0.243 22.940 7.848 39 8 O 0.858 -0.402 21.715 6.248 40 6 C 2.966 -0.010 28.270 8.721 41 6 C 2.923 -0.021 28.530 8.759 42 6 C 2.914 -0.042 29.044 8.837 43 6 C 2.786 0.170 24.329 8.079 44 9 F 0.787 -0.226 11.506 4.007 45 6 C 2.962 -0.031 28.759 8.796 46 6 C 2.825 0.224 23.290 7.908 47 8 O 0.857 -0.388 21.442 6.208 48 6 C 3.770 -0.038 21.283 6.574 49 6 C 2.940 -0.010 28.272 8.721 50 6 C 3.754 -0.149 23.427 6.902 51 6 C 2.818 0.242 22.948 7.849 52 8 O 0.858 -0.396 21.592 6.230 53 6 C 2.966 -0.011 28.297 8.725 54 6 C 2.924 -0.018 28.466 8.750 55 6 C 2.915 -0.040 29.004 8.831 56 6 C 2.786 0.177 24.199 8.058 57 9 F 0.787 -0.229 11.535 4.012 58 6 C 2.963 -0.025 28.615 8.774 59 6 C 2.820 0.246 22.879 7.837 60 8 O 0.857 -0.357 20.832 6.119 61 6 C 3.839 -0.002 20.589 6.455 62 6 C 2.939 -0.003 28.094 8.693 63 1 H 0.925 0.072 2.061 2.245 64 1 H 0.925 0.085 1.925 2.170 65 1 H 0.925 0.088 1.898 2.155 66 1 H 0.926 0.083 1.949 2.183 67 1 H 0.926 0.076 2.020 2.223 68 1 H 0.923 0.085 1.929 2.172 69 1 H 0.924 0.073 2.054 2.241 70 1 H 0.926 0.079 1.992 2.207 71 1 H 0.925 0.087 1.913 2.163 72 1 H 0.925 0.094 1.842 2.123 73 1 H 0.925 0.076 2.024 2.225 74 1 H 0.926 0.091 1.868 2.138 75 1 H 0.926 0.089 1.886 2.148 76 1 H 0.923 0.102 1.771 2.081 77 1 H 0.925 0.103 1.755 2.072 78 1 H 0.926 0.077 2.006 2.215 79 1 H 0.925 0.085 1.926 2.170 80 1 H 0.925 0.076 2.023 2.224 81 1 H 0.925 0.093 1.846 2.125 82 1 H 0.926 0.091 1.868 2.137 83 1 H 0.926 0.088 1.896 2.153 84 1 H 0.923 0.074 2.042 2.235 85 1 H 0.924 0.083 1.950 2.184 86 1 H 0.926 0.083 1.943 2.180 87 7 N 1.837 -0.259 27.580 7.783 88 7 N 2.731 -0.099 23.184 7.151 89 1 H 0.859 0.216 1.027 1.587 90 1 H 0.860 0.185 1.186 1.706 91 1 H 0.860 0.187 1.176 1.699 Mol. C6AA /au·bohr⁶ : 101524.385547 Mol. C8AA /au·bohr⁸ : 2740717.782917 Mol. α(0) /au : 498.930973 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 3.232 -- 35 C 1.024 8 C 1.006 2 Mo 0.971 2 42 Mo 6.719 -- 87 N 1.892 3 N 0.994 1 N 0.971 34 O 0.564 11 N 0.513 6 N 0.396 88 N 0.291 33 C 0.116 3 7 N 3.295 -- 61 C 1.022 4 C 1.002 2 Mo 0.994 4 6 C 3.984 -- 3 N 1.002 5 C 0.987 20 H 0.960 21 H 0.939 5 6 C 3.964 -- 4 C 0.987 6 N 0.969 23 H 0.963 22 H 0.939 6 7 N 3.457 -- 9 C 0.969 5 C 0.969 7 C 0.966 2 Mo 0.396 7 6 C 3.966 -- 8 C 0.995 6 N 0.966 15 H 0.964 14 H 0.956 8 6 C 3.986 -- 1 N 1.006 7 C 0.995 12 H 0.957 13 H 0.930 9 6 C 3.967 -- 10 C 0.998 6 N 0.969 19 H 0.960 18 H 0.948 10 6 C 3.959 -- 9 C 0.998 11 N 0.974 16 H 0.958 17 H 0.946 11 7 N 3.487 -- 48 C 0.976 10 C 0.974 89 H 0.897 2 Mo 0.513 12 1 H 0.994 -- 8 C 0.957 13 1 H 0.992 -- 8 C 0.930 14 1 H 0.993 -- 7 C 0.956 15 1 H 0.993 -- 7 C 0.964 16 1 H 0.990 -- 10 C 0.958 17 1 H 0.990 -- 10 C 0.946 18 1 H 0.991 -- 9 C 0.948 19 1 H 0.990 -- 9 C 0.960 20 1 H 0.995 -- 4 C 0.960 21 1 H 0.993 -- 4 C 0.939 22 1 H 0.990 -- 5 C 0.939 23 1 H 0.993 -- 5 C 0.963 24 6 C 3.991 -- 25 C 1.018 63 H 0.982 64 H 0.957 65 H 0.950 25 6 C 3.913 -- 26 O 1.803 24 C 1.018 27 C 1.016 26 8 O 2.036 -- 25 C 1.803 27 6 C 3.984 -- 36 C 1.416 28 C 1.361 25 C 1.016 28 6 C 3.910 -- 29 C 1.429 27 C 1.361 66 H 0.962 29 6 C 3.983 -- 28 C 1.429 30 C 1.424 67 H 0.962 30 6 C 3.834 -- 29 C 1.424 32 C 1.282 31 F 0.953 31 9 F 1.090 -- 30 C 0.953 32 6 C 3.968 -- 36 C 1.353 30 C 1.282 33 C 1.096 33 6 C 3.746 -- 34 O 1.496 32 C 1.096 35 C 0.942 2 Mo 0.116 34 8 O 2.292 -- 33 C 1.496 2 Mo 0.564 35 6 C 3.984 -- 1 N 1.024 69 H 0.943 33 C 0.942 68 H 0.918 36 6 C 3.936 -- 27 C 1.416 32 C 1.353 70 H 0.959 37 6 C 3.990 -- 38 C 1.021 73 H 0.981 71 H 0.956 72 H 0.947 38 6 C 3.909 -- 39 O 1.799 37 C 1.021 40 C 1.013 39 8 O 2.030 -- 38 C 1.799 40 6 C 3.981 -- 49 C 1.416 41 C 1.361 38 C 1.013 41 6 C 3.930 -- 42 C 1.438 40 C 1.361 74 H 0.961 42 6 C 3.984 -- 41 C 1.438 43 C 1.415 75 H 0.961 43 6 C 3.844 -- 42 C 1.415 45 C 1.307 44 F 0.956 44 9 F 1.087 -- 43 C 0.956 45 6 C 3.966 -- 49 C 1.364 43 C 1.307 46 C 1.059 46 6 C 3.862 -- 47 O 1.723 45 C 1.059 48 C 0.960 47 8 O 1.999 -- 46 C 1.723 48 6 C 3.960 -- 11 N 0.976 46 C 0.960 77 H 0.937 76 H 0.936 49 6 C 3.969 -- 40 C 1.416 45 C 1.364 78 H 0.955 50 6 C 3.990 -- 51 C 1.018 80 H 0.981 79 H 0.959 81 H 0.946 51 6 C 3.915 -- 52 O 1.808 50 C 1.018 53 C 1.012 52 8 O 2.042 -- 51 C 1.808 53 6 C 3.987 -- 62 C 1.402 54 C 1.377 51 C 1.012 54 6 C 3.980 -- 55 C 1.447 53 C 1.377 82 H 0.960 55 6 C 3.985 -- 54 C 1.447 56 C 1.403 83 H 0.962 56 6 C 3.881 -- 55 C 1.403 58 C 1.339 57 F 0.957 57 9 F 1.089 -- 56 C 0.957 58 6 C 3.984 -- 62 C 1.386 56 C 1.339 59 C 1.021 59 6 C 3.914 -- 60 O 1.808 58 C 1.021 61 C 0.948 60 8 O 2.086 -- 59 C 1.808 61 6 C 3.989 -- 3 N 1.022 59 C 0.948 85 H 0.928 84 H 0.926 62 6 C 3.978 -- 53 C 1.402 58 C 1.386 86 H 0.959 63 1 H 0.994 -- 24 C 0.982 64 1 H 0.993 -- 24 C 0.957 65 1 H 0.992 -- 24 C 0.950 66 1 H 0.993 -- 28 C 0.962 67 1 H 0.993 -- 29 C 0.962 68 1 H 0.976 -- 35 C 0.918 69 1 H 0.988 -- 35 C 0.943 70 1 H 0.993 -- 36 C 0.959 71 1 H 0.992 -- 37 C 0.956 72 1 H 0.991 -- 37 C 0.947 73 1 H 0.994 -- 37 C 0.981 74 1 H 0.991 -- 41 C 0.961 75 1 H 0.991 -- 42 C 0.961 76 1 H 0.984 -- 48 C 0.936 77 1 H 0.988 -- 48 C 0.937 78 1 H 0.994 -- 49 C 0.955 79 1 H 0.993 -- 50 C 0.959 80 1 H 0.994 -- 50 C 0.981 81 1 H 0.991 -- 50 C 0.946 82 1 H 0.991 -- 54 C 0.960 83 1 H 0.991 -- 55 C 0.962 84 1 H 0.991 -- 61 C 0.926 85 1 H 0.993 -- 61 C 0.928 86 1 H 0.993 -- 62 C 0.959 87 7 N 3.323 -- 2 Mo 1.892 88 N 1.243 88 7 N 3.409 -- 87 N 1.243 90 H 0.914 91 H 0.913 2 Mo 0.291 89 1 H 0.953 -- 11 N 0.897 90 1 H 0.961 -- 88 N 0.914 91 1 H 0.958 -- 88 N 0.913 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.304 6.239 10.443 full: -7.611 6.548 10.796 37.473 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 12.012 -43.449 -65.456 -56.905 136.377 53.443 q+dip: 14.963 -47.797 -72.381 -60.567 143.120 57.418 full: 13.119 -46.202 -72.525 -65.715 140.197 59.406 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 804.6878284 center of mass at/Å : -4.0848565 1.8339905 4.6383125 moments of inertia/u·Å² : 0.6855449E+04 0.1041971E+05 0.1403220E+05 rotational constants/cm⁻¹ : 0.2459012E-02 0.1617860E-02 0.1201354E-02 * 79 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9869826 (max) 2 42 Mo 3 7 N 1.9462334 3 7 N 4 6 C 1.4524845 4 6 C 5 6 C 1.5286161 5 6 C 6 7 N 1.4703806 6 7 N 7 6 C 1.4756272 1 7 N 8 6 C 1.4485141 7 6 C 8 6 C 1.5199199 6 7 N 9 6 C 1.4764797 9 6 C 10 6 C 1.5252481 10 6 C 11 7 N 1.4701950 8 6 C 12 1 H 1.0996130 8 6 C 13 1 H 1.1068769 7 6 C 14 1 H 1.0933039 7 6 C 15 1 H 1.0959770 10 6 C 16 1 H 1.0974235 10 6 C 17 1 H 1.0960806 9 6 C 18 1 H 1.0918901 9 6 C 19 1 H 1.0961712 4 6 C 20 1 H 1.0943682 4 6 C 21 1 H 1.1030031 5 6 C 22 1 H 1.0958232 5 6 C 23 1 H 1.0985415 25 6 C 26 8 O 1.2154250 27 6 C 28 6 C 1.3975865 28 6 C 29 6 C 1.3850734 29 6 C 30 6 C 1.3766953 30 6 C 32 6 C 1.4065599 33 6 C 34 8 O 1.2521687 1 7 N 35 6 C 1.4396449 27 6 C 36 6 C 1.3892473 32 6 C 36 6 C 1.3970508 38 6 C 39 8 O 1.2159823 40 6 C 41 6 C 1.3975570 41 6 C 42 6 C 1.3844670 42 6 C 43 6 C 1.3806631 43 6 C 45 6 C 1.4011911 46 6 C 47 8 O 1.2225983 11 7 N 48 6 C 1.4716287 40 6 C 49 6 C 1.3872969 45 6 C 49 6 C 1.3956655 51 6 C 52 8 O 1.2143966 53 6 C 54 6 C 1.3951917 54 6 C 55 6 C 1.3828577 55 6 C 56 6 C 1.3829693 56 6 C 58 6 C 1.3946872 59 6 C 60 8 O 1.2116207 3 7 N 61 6 C 1.4374920 53 6 C 62 6 C 1.3900900 58 6 C 62 6 C 1.3934644 24 6 C 63 1 H 1.0871878 24 6 C 64 1 H 1.0874403 24 6 C 65 1 H 1.0879618 28 6 C 66 1 H 1.0762839 29 6 C 67 1 H 1.0783628 35 6 C 68 1 H 1.0979270 35 6 C 69 1 H 1.0968574 36 6 C 70 1 H 1.0792095 37 6 C 71 1 H 1.0872422 37 6 C 72 1 H 1.0878043 37 6 C 73 1 H 1.0869925 41 6 C 74 1 H 1.0765382 42 6 C 75 1 H 1.0787529 48 6 C 76 1 H 1.1019885 48 6 C 77 1 H 1.0891932 49 6 C 78 1 H 1.0796456 50 6 C 79 1 H 1.0871059 50 6 C 80 1 H 1.0870923 50 6 C 81 1 H 1.0881425 54 6 C 82 1 H 1.0774270 55 6 C 83 1 H 1.0783384 61 6 C 84 1 H 1.1014064 61 6 C 85 1 H 1.0932914 62 6 C 86 1 H 1.0806538 2 42 Mo 87 7 N 1.7435354 87 7 N 88 7 N 1.2965419 11 7 N 89 1 H 1.0312990 88 7 N 90 1 H 1.0192193 (min) 88 7 N 91 1 H 1.0196300 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0900533 1.1068769 1.0762839 6 C 6 C 21 1.4100999 1.5286161 1.3766953 1 H 7 N 3 1.0233828 1.0312990 1.0192193 6 C 7 N 9 1.4602718 1.4764797 1.4374920 7 N 7 N 1 1.2965419 1.2965419 1.2965419 6 C 8 O 6 1.2220319 1.2521687 1.2116207 7 N 42 Mo 3 1.8922505 1.9869826 1.7435354 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : -29.76 6.83 10.86 13.99 18.77 22.80 eigval : 28.00 35.82 36.03 39.88 44.16 52.59 eigval : 54.84 65.66 79.77 82.60 88.43 94.87 eigval : 97.70 103.21 108.70 114.04 114.82 119.64 eigval : 125.68 143.99 148.86 158.35 160.15 166.91 eigval : 182.83 185.90 189.67 196.18 197.72 201.18 eigval : 208.36 214.73 221.27 230.94 242.57 252.96 eigval : 255.49 259.90 267.86 282.37 292.19 296.43 eigval : 302.41 308.12 312.81 319.09 324.77 325.14 eigval : 326.19 332.11 344.15 353.91 367.83 370.19 eigval : 388.28 392.48 404.69 413.26 417.85 420.76 eigval : 436.55 447.91 449.19 450.33 451.02 459.86 eigval : 470.00 476.01 478.16 497.19 515.87 521.51 eigval : 523.84 527.82 530.21 545.60 555.15 556.67 eigval : 559.81 563.84 569.63 573.48 585.45 600.56 eigval : 602.49 614.71 619.26 635.32 640.92 642.85 eigval : 648.85 672.27 673.34 683.98 695.18 707.32 eigval : 716.33 779.59 784.07 794.85 798.01 815.69 eigval : 821.44 832.08 860.31 864.60 866.73 868.08 eigval : 872.14 873.31 883.53 898.08 900.48 906.84 eigval : 910.47 916.14 924.26 929.57 940.61 969.05 eigval : 974.23 976.84 977.37 980.76 985.17 987.14 eigval : 989.78 995.71 1003.83 1005.47 1022.97 1028.22 eigval : 1043.34 1050.27 1056.03 1065.79 1081.86 1091.56 eigval : 1095.97 1097.48 1098.24 1103.67 1111.31 1115.21 eigval : 1119.87 1123.24 1124.93 1128.14 1143.13 1156.00 eigval : 1169.71 1175.10 1185.75 1186.95 1189.71 1191.14 eigval : 1194.80 1196.41 1198.69 1198.83 1213.83 1220.48 eigval : 1221.70 1224.20 1225.33 1228.74 1237.47 1240.71 eigval : 1249.58 1255.02 1258.02 1270.79 1276.68 1282.69 eigval : 1316.85 1321.25 1327.93 1328.75 1333.56 1333.95 eigval : 1334.70 1340.57 1351.24 1356.58 1357.46 1358.33 eigval : 1359.00 1388.28 1389.07 1389.53 1411.08 1418.74 eigval : 1426.80 1435.04 1439.75 1441.49 1442.48 1443.74 eigval : 1447.06 1447.89 1448.82 1449.55 1449.83 1453.48 eigval : 1458.86 1465.22 1469.36 1471.40 1477.90 1486.18 eigval : 1496.12 1531.01 1532.20 1550.19 1557.80 1561.87 eigval : 1568.93 1613.47 1686.87 1693.59 1696.89 1701.63 eigval : 2786.20 2821.72 2853.50 2869.69 2881.06 2885.29 eigval : 2901.56 2906.79 2924.75 2933.55 2934.96 2942.35 eigval : 2946.13 2954.40 2958.12 2970.52 2990.62 3012.12 eigval : 3023.04 3025.22 3027.19 3034.35 3036.29 3038.97 eigval : 3054.44 3056.76 3056.90 3091.86 3095.11 3099.17 eigval : 3108.77 3109.75 3111.23 3122.21 3130.00 3130.44 eigval : 3173.74 3247.42 3270.86 reduced masses (amu) 1: 13.12 2: 22.93 3: 21.09 4: 14.28 5: 14.66 6: 26.45 7: 12.26 8: 13.49 9: 12.54 10: 14.17 11: 15.71 12: 13.17 13: 16.03 14: 13.59 15: 13.66 16: 12.86 17: 11.69 18: 12.62 19: 12.68 20: 15.04 21: 14.38 22: 15.21 23: 15.85 24: 14.30 25: 15.87 26: 14.35 27: 21.14 28: 25.06 29: 17.76 30: 14.18 31: 14.48 32: 14.48 33: 12.92 34: 13.55 35: 23.71 36: 21.82 37: 19.05 38: 12.00 39: 11.36 40: 3.81 41: 4.10 42: 5.53 43: 12.62 44: 11.98 45: 11.71 46: 18.29 47: 20.77 48: 14.93 49: 12.91 50: 12.55 51: 12.57 52: 19.81 53: 12.50 54: 12.01 55: 13.05 56: 13.81 57: 11.61 58: 14.44 59: 12.57 60: 13.43 61: 13.74 62: 13.40 63: 15.69 64: 20.21 65: 13.14 66: 14.73 67: 10.10 68: 9.83 69: 11.78 70: 11.18 71: 13.33 72: 10.84 73: 11.88 74: 11.18 75: 11.45 76: 12.42 77: 11.08 78: 12.74 79: 10.55 80: 10.23 81: 18.52 82: 13.62 83: 12.27 84: 13.84 85: 12.48 86: 10.93 87: 10.83 88: 11.52 89: 10.95 90: 12.33 91: 7.44 92: 12.35 93: 10.14 94: 9.43 95: 9.72 96: 10.51 97: 10.14 98: 9.62 99: 10.12 100: 32.72 101: 11.06 102: 13.27 103: 11.90 104: 11.11 105: 10.91 106: 10.97 107: 12.08 108: 12.27 109: 12.32 110: 10.91 111: 10.38 112: 12.55 113: 9.15 114: 4.13 115: 4.24 116: 4.22 117: 6.14 118: 11.59 119: 9.95 120: 8.35 121: 10.60 122: 3.76 123: 3.53 124: 3.73 125: 3.66 126: 3.81 127: 7.69 128: 4.66 129: 6.85 130: 5.40 131: 8.56 132: 8.32 133: 8.38 134: 8.93 135: 8.48 136: 6.78 137: 6.66 138: 7.33 139: 7.12 140: 6.64 141: 7.81 142: 7.94 143: 6.96 144: 8.90 145: 6.68 146: 7.03 147: 7.07 148: 8.58 149: 8.55 150: 6.27 151: 6.57 152: 6.58 153: 6.69 154: 8.61 155: 8.72 156: 7.97 157: 6.89 158: 6.82 159: 4.49 160: 6.84 161: 6.91 162: 8.47 163: 5.41 164: 7.01 165: 7.68 166: 7.19 167: 6.60 168: 6.70 169: 6.39 170: 7.33 171: 7.19 172: 4.74 173: 5.40 174: 4.92 175: 4.37 176: 4.49 177: 4.63 178: 4.17 179: 3.91 180: 3.81 181: 4.59 182: 9.93 183: 9.80 184: 11.45 185: 5.41 186: 5.29 187: 4.20 188: 3.95 189: 11.97 190: 4.20 191: 10.37 192: 11.18 193: 6.63 194: 4.00 195: 4.15 196: 3.31 197: 3.31 198: 3.81 199: 3.32 200: 10.73 201: 10.75 202: 10.50 203: 2.86 204: 2.89 205: 2.47 206: 7.61 207: 4.00 208: 2.45 209: 2.79 210: 2.15 211: 3.23 212: 3.58 213: 2.40 214: 1.93 215: 2.13 216: 8.15 217: 9.07 218: 4.04 219: 3.18 220: 5.02 221: 7.70 222: 7.96 223: 1.96 224: 11.43 225: 11.60 226: 11.67 227: 11.73 228: 11.66 229: 11.75 230: 12.82 231: 13.28 232: 13.31 233: 13.36 234: 13.38 235: 1.79 236: 1.75 237: 1.72 238: 1.73 239: 1.84 240: 1.67 241: 1.73 242: 1.56 243: 1.82 244: 1.78 245: 1.80 246: 1.65 247: 1.72 248: 1.71 249: 1.69 250: 1.70 251: 1.69 252: 1.73 253: 1.80 254: 1.82 255: 1.85 256: 1.58 257: 1.54 258: 1.60 259: 1.77 260: 1.77 261: 1.78 262: 1.83 263: 1.82 264: 1.83 265: 1.83 266: 1.82 267: 1.81 268: 1.88 269: 1.86 270: 1.86 271: 1.83 272: 1.37 273: 2.15 IR intensities (km·mol⁻¹) 1: 10.49 2: 9.03 3: 1.24 4: 5.51 5: 1.20 6: 34.11 7:744.00 8: 0.61 9: 19.48 10: 18.99 11: 1.19 12: 6.92 13: 0.76 14: 73.13 15: 31.20 16: 5.05 17: 2.21 18: 0.54 19: 8.72 20: 1.14 21: 28.22 22: 4.26 23: 84.57 24: 4.61 25: 31.86 26: 82.35 27: 30.30 28: 4.55 29: 8.15 30: 2.37 31: 8.26 32: 43.61 33: 13.17 34: 20.25 35: 14.99 36:181.01 37:791.78 38: 25.50 39:293.32 40: 12.52 41: 1.64 42:212.67 43: 38.85 44: 51.58 45: 36.27 46: 9.93 47:241.78 48: 55.63 49: 33.61 50: 34.52 51: 40.13 52: 17.70 53: 2.84 54: 3.04 55: 6.91 56: 76.24 57: 38.42 58: 4.41 59:148.50 60: 0.38 61: 7.01 62: 42.82 63: 57.61 64:136.32 65: 4.29 66: 6.31 67: 93.47 68: 11.91 69: 5.71 70: 21.94 71:232.31 72: 2.60 73:149.50 74: 43.26 75: 21.15 76: 76.70 77:115.44 78: 57.60 79: 5.72 80: 7.66 81:143.61 82: 62.60 83: 38.26 84: 43.82 85: 67.47 86: 4.87 87: 37.69 88: 22.30 89: 25.75 90: 76.51 91:318.44 92:108.48 93:218.28 94: 28.83 95: 26.11 96: 33.89 97: 7.97 98: 78.13 99: 6.81 100: 20.03 101: 2.71 102: 22.84 103: 71.04 104: 15.90 105: 10.29 106: 10.91 107: 36.32 108: 27.52 109: 6.04 110:220.20 111: 64.72 112: 98.60 113: 29.79 114: 46.39 115: 31.74 116: 56.14 117:142.19 118: 11.87 119:100.98 120:189.19 121: 22.61 122: 6.12 123:292.91 124: 87.86 125: 84.54 126: 37.64 127: 89.72 128: 66.80 129: 44.91 130: 21.47 131:150.21 132: 69.72 133:102.26 134: 64.32 135: 32.78 136:274.14 137:251.17 138:236.83 139: 73.95 140: 62.41 141: 88.88 142: 87.92 143:358.77 144: 13.90 145: 49.77 146: 2.38 147: 59.10 148:125.00 149: 77.55 150: 10.31 151:104.39 152: 39.49 153: 25.03 154:281.54 155: 16.27 156:452.36 157:562.35 158: 55.44 159: 17.60 160: 4.97 161: 12.24 162:186.50 163:170.43 164:229.05 165:****** 166:363.18 167:105.39 168:360.67 169:528.03 170: 81.21 171: 32.25 172: 77.04 173:256.97 174:108.83 175: 93.59 176: 5.46 177:157.73 178:560.06 179: 18.57 180:263.53 181: 43.10 182:429.52 183:528.74 184:499.20 185: 41.27 186:110.67 187: 4.01 188:164.49 189: 3.84 190: 86.19 191:144.29 192:180.59 193:476.45 194: 67.04 195:874.96 196:122.74 197: 40.25 198: 39.41 199: 79.87 200: 30.94 201: 20.66 202: 57.22 203:238.41 204:402.65 205:149.92 206:610.65 207:473.67 208: 42.61 209:123.75 210: 9.57 211: 14.20 212:118.32 213:128.57 214: 33.76 215:106.35 216:162.45 217: 37.30 218: 70.57 219: 13.44 220: 59.40 221: 76.56 222: 51.16 223: 55.08 224:179.48 225:219.56 226:840.67 227: 40.36 228: 94.41 229: 77.49 230:****** 231:333.51 232:648.22 233: 78.84 234:957.79 235:****** 236:****** 237: 19.47 238:234.88 239:587.38 240:330.43 241:****** 242: 16.91 243:232.69 244:240.26 245: 31.07 246: 54.73 247:157.18 248:231.87 249: 43.26 250:828.61 251: 71.92 252: 91.06 253: 22.02 254: 69.22 255:133.09 256:427.66 257:422.31 258:127.74 259: 5.22 260: 54.11 261:300.51 262: 5.44 263:249.00 264: 4.87 265: 11.41 266: 7.57 267:167.37 268:211.58 269:139.80 270: 28.17 271:272.37 272: 73.55 273:512.12 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 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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 266 : : # imaginary freq. 1 : : 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 6.83 -2.61433 ( 0.03%) -1.64620 ( 99.97%) -1.64653 2 10.86 -2.33960 ( 0.22%) -1.50884 ( 99.78%) -1.51068 3 13.99 -2.18952 ( 0.61%) -1.43379 ( 99.39%) -1.43839 4 18.77 -2.01571 ( 1.95%) -1.34685 ( 98.05%) -1.35986 5 22.80 -1.90044 ( 4.14%) -1.28917 ( 95.86%) -1.31450 6 28.00 -1.77886 ( 8.95%) -1.22831 ( 91.05%) -1.27760 7 35.82 -1.63321 ( 20.85%) -1.15534 ( 79.15%) -1.25497 8 36.03 -1.62979 ( 21.23%) -1.15362 ( 78.77%) -1.25473 9 39.88 -1.56981 ( 28.80%) -1.12355 ( 71.20%) -1.25210 10 44.16 -1.50951 ( 37.84%) -1.09330 ( 62.16%) -1.25079 11 52.59 -1.40654 ( 55.03%) -1.04158 ( 44.97%) -1.24243 12 54.84 -1.38181 ( 59.14%) -1.02915 ( 40.86%) -1.23772 13 65.66 -1.27591 ( 74.84%) -0.97583 ( 25.16%) -1.20039 14 79.77 -1.16172 ( 86.63%) -0.91815 ( 13.37%) -1.12916 15 82.60 -1.14134 ( 88.16%) -0.90783 ( 11.84%) -1.11370 16 88.43 -1.10154 ( 90.73%) -0.88764 ( 9.27%) -1.08170 17 94.87 -1.06054 ( 92.84%) -0.86681 ( 7.16%) -1.04667 18 97.70 -1.04346 ( 93.58%) -0.85811 ( 6.42%) -1.03156 19 103.21 -1.01154 ( 94.78%) -0.84184 ( 5.22%) -1.00268 20 108.70 -0.98148 ( 95.72%) -0.82648 ( 4.28%) -0.97484 21 114.04 -0.95376 ( 96.44%) -0.81228 ( 3.56%) -0.94872 22 114.82 -0.94985 ( 96.53%) -0.81028 ( 3.47%) -0.94501 23 119.64 -0.92610 ( 97.04%) -0.79808 ( 2.96%) -0.92231 24 125.68 -0.89778 ( 97.56%) -0.78351 ( 2.44%) -0.89499 25 143.99 -0.81996 ( 98.57%) -0.74321 ( 1.43%) -0.81886 26 148.86 -0.80106 ( 98.74%) -0.73335 ( 1.26%) -0.80021 27 158.35 -0.76607 ( 99.02%) -0.71504 ( 0.98%) -0.76556 28 160.15 -0.75969 ( 99.06%) -0.71169 ( 0.94%) -0.75924 29 166.91 -0.73642 ( 99.20%) -0.69945 ( 0.80%) -0.73613 30 182.83 -0.68555 ( 99.44%) -0.67246 ( 0.56%) -0.68547 31 185.90 -0.67631 ( 99.48%) -0.66753 ( 0.52%) -0.67627 32 189.67 -0.66518 ( 99.52%) -0.66158 ( 0.48%) -0.66517 33 196.18 -0.64659 ( 99.58%) -0.65159 ( 0.42%) -0.64661 34 197.72 -0.64229 ( 99.59%) -0.64927 ( 0.41%) -0.64232 35 201.18 -0.63275 ( 99.62%) -0.64413 ( 0.38%) -0.63280 36 208.36 -0.61360 ( 99.67%) -0.63374 ( 0.33%) -0.61367 37 214.73 -0.59722 ( 99.71%) -0.62482 ( 0.29%) -0.59730 38 221.27 -0.58101 ( 99.74%) -0.61594 ( 0.26%) -0.58110 39 230.94 -0.55803 ( 99.78%) -0.60326 ( 0.22%) -0.55813 40 242.57 -0.53189 ( 99.82%) -0.58870 ( 0.18%) -0.53199 41 252.96 -0.50979 ( 99.85%) -0.57628 ( 0.15%) -0.50989 42 255.49 -0.50458 ( 99.85%) -0.57333 ( 0.15%) -0.50468 43 259.90 -0.49566 ( 99.86%) -0.56826 ( 0.14%) -0.49576 44 267.86 -0.48002 ( 99.88%) -0.55933 ( 0.12%) -0.48012 45 282.37 -0.45296 ( 99.90%) -0.54369 ( 0.10%) -0.45305 46 292.19 -0.43567 ( 99.91%) -0.53357 ( 0.09%) -0.43575 47 296.43 -0.42844 ( 99.92%) -0.52930 ( 0.08%) -0.42852 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.951E+24 30177.812 178.823 190.333 ROT 0.765E+08 888.752 2.981 39.055 INT 0.727E+32 31066.564 181.804 229.388 TR 0.221E+29 1481.254 4.968 45.913 TOT 32547.8181 186.7721 275.3009 1151.8589 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.518682E-01 0.740226E+00 0.130804E+00 0.609422E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -154.362795031693 Eh :: ::.................................................:: :: total energy -154.972216725023 Eh :: :: zero point energy 0.688357774794 Eh :: :: G(RRHO) w/o ZPVE -0.078936081463 Eh :: :: G(RRHO) contrib. 0.609421693330 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 -154.972216725023 Eh | | TOTAL ENTHALPY -154.231990700553 Eh | | TOTAL FREE ENERGY -154.362795031693 Eh | | GRADIENT NORM 0.000517490548 Eh/α | | HOMO-LUMO GAP 0.086980082085 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -6- hessian_numhess: Hessian element 141 69 is not symmetric: -1.202786E-02 -4.446422E-04 -5- hessian_numhess: Hessian element 138 69 is not symmetric: 1.086797E-02 4.890209E-04 -4- hessian_numhess: Hessian element 136 69 is not symmetric: -1.284414E-02 -5.664670E-04 -3- hessian_numhess: Hessian element 69 141 is not symmetric: -4.446422E-04 -1.202786E-02 -2- hessian_numhess: Hessian element 69 138 is not symmetric: 4.890209E-04 1.086797E-02 -1- hessian_numhess: Hessian element 69 136 is not symmetric: -5.664670E-04 -1.284414E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:25.132 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 24.750 sec * cpu-time: 0 d, 0 h, 4 min, 51.474 sec * ratio c/w: 11.777 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.195 sec * cpu-time: 0 d, 0 h, 0 min, 2.294 sec * ratio c/w: 11.780 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.491 sec * cpu-time: 0 d, 0 h, 1 min, 29.847 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 16.811 sec * cpu-time: 0 d, 0 h, 3 min, 16.871 sec * ratio c/w: 11.711 speedup