----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:34.880 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 252 : : # atomic orbitals 248 : : # shells 142 : : # electrons 244 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -133.7469835 -0.133747E+03 0.735E-05 0.97 0.0 T 2 -133.7469835 0.184173E-10 0.110E-04 0.97 94.5 T 3 -133.7469835 -0.765681E-10 0.456E-05 0.97 227.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0586878 -28.8084 ... ... ... ... 116 2.0000 -0.3852333 -10.4827 117 2.0000 -0.3540020 -9.6329 118 2.0000 -0.3522438 -9.5850 119 2.0000 -0.3329684 -9.0605 120 2.0000 -0.3289112 -8.9501 121 2.0000 -0.3275747 -8.9138 122 2.0000 -0.2807217 -7.6388 (HOMO) 123 -0.2451526 -6.6709 (LUMO) 124 -0.2437386 -6.6325 125 -0.2379541 -6.4751 126 -0.2327631 -6.3338 127 -0.2322007 -6.3185 ... ... ... 248 1.2897772 35.0966 ------------------------------------------------------------- HL-Gap 0.0355692 Eh 0.9679 eV Fermi-level -0.2630341 Eh -7.1575 eV SCC (total) 0 d, 0 h, 0 min, 0.076 sec SCC setup ... 0 min, 0.002 sec ( 2.490%) Dispersion ... 0 min, 0.002 sec ( 1.986%) classical contributions ... 0 min, 0.000 sec ( 0.231%) integral evaluation ... 0 min, 0.009 sec ( 12.300%) iterations ... 0 min, 0.025 sec ( 33.035%) molecular gradient ... 0 min, 0.037 sec ( 49.200%) printout ... 0 min, 0.001 sec ( 0.731%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.044389023377 Eh :: :: total w/o Gsasa/hb -131.999730211893 Eh :: :: gradient norm 0.098858496532 Eh/a0 :: :: HOMO-LUMO gap 0.967886088572 eV :: ::.................................................:: :: SCC energy -133.746983453558 Eh :: :: -> isotropic ES 0.123769361232 Eh :: :: -> anisotropic ES 0.017104435436 Eh :: :: -> anisotropic XC 0.087816649544 Eh :: :: -> dispersion -0.128784548548 Eh :: :: -> Gsolv -0.057953899426 Eh :: :: -> Gelec -0.013295087942 Eh :: :: -> Gsasa -0.049182691356 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.697975629441 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000012 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 279 : : ANC micro-cycles 20 : : degrees of freedom 273 : :.................................................: : 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 9.9510703370964231E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010025 0.010073 0.010108 0.010173 0.010243 0.010358 0.010395 0.010587 0.010821 0.010879 0.010909 Highest eigenvalues 1.885481 1.886611 1.888130 1.949010 1.949959 1.950281 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.7469835 -0.133747E+03 0.481E-05 0.97 0.0 T 2 -133.7469835 0.980833E-10 0.889E-05 0.97 116.7 T 3 -133.7469835 -0.135373E-09 0.253E-05 0.97 409.7 T SCC iter. ... 0 min, 0.023 sec gradient ... 0 min, 0.036 sec * total energy : -132.0443890 Eh change -0.7582912E-10 Eh gradient norm : 0.0988586 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3123947 α lambda -0.1665082E-01 maximum displ.: 0.0925664 α in ANC's #62, #99, #165, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.8166058 -0.133817E+03 0.204E-01 0.96 0.0 T 2 -133.8149623 0.164349E-02 0.261E-01 1.02 1.0 T 3 -133.8167425 -0.178021E-02 0.165E-01 0.95 1.0 T 4 -133.8166826 0.598894E-04 0.833E-02 0.94 1.0 T 5 -133.8170628 -0.380184E-03 0.239E-02 0.95 1.0 T 6 -133.8170987 -0.359444E-04 0.101E-02 0.94 1.0 T 7 -133.8170991 -0.389044E-06 0.803E-03 0.94 1.3 T 8 -133.8170998 -0.733612E-06 0.558E-03 0.94 1.9 T 9 -133.8171004 -0.546374E-06 0.334E-03 0.94 3.1 T 10 -133.8171006 -0.240543E-06 0.336E-03 0.94 3.1 T 11 -133.8171008 -0.210529E-06 0.150E-03 0.94 6.9 T 12 -133.8171009 -0.483946E-07 0.952E-04 0.94 10.9 T 13 -133.8171009 -0.198756E-07 0.329E-04 0.94 31.5 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.037 sec * total energy : -132.0548016 Eh change -0.1041256E-01 Eh gradient norm : 0.0231387 Eh/α predicted -0.9139458E-02 ( -12.23%) displ. norm : 0.3085027 α lambda -0.3511512E-02 maximum displ.: 0.1315913 α in ANC's #62, #50, #38, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.8527807 -0.133853E+03 0.795E-02 0.95 0.0 T 2 -133.8518101 0.970624E-03 0.174E-01 0.87 1.0 T 3 -133.8529809 -0.117080E-02 0.552E-02 0.90 1.0 T 4 -133.8530659 -0.849990E-04 0.303E-02 0.92 1.0 T 5 -133.8530685 -0.262844E-05 0.216E-02 0.91 1.0 T 6 -133.8530747 -0.613316E-05 0.729E-03 0.91 1.4 T 7 -133.8530746 0.141946E-07 0.467E-03 0.91 2.2 T 8 -133.8530751 -0.493154E-06 0.362E-03 0.91 2.9 T 9 -133.8530755 -0.350867E-06 0.245E-03 0.91 4.2 T 10 -133.8530755 -0.612175E-07 0.200E-03 0.91 5.2 T 11 -133.8530756 -0.719404E-07 0.114E-03 0.91 9.1 T 12 -133.8530756 -0.154995E-07 0.556E-04 0.91 18.6 T 13 -133.8530756 -0.186395E-08 0.160E-04 0.91 64.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.037 sec * total energy : -132.0570003 Eh change -0.2198736E-02 Eh gradient norm : 0.0095102 Eh/α predicted -0.1929730E-02 ( -12.23%) displ. norm : 0.2390280 α lambda -0.8758285E-03 maximum displ.: 0.0988241 α in ANC's #16, #62, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.8596990 -0.133860E+03 0.501E-02 0.89 0.0 T 2 -133.8595330 0.166079E-03 0.954E-02 0.87 1.0 T 3 -133.8597414 -0.208449E-03 0.257E-02 0.88 1.0 T 4 -133.8597240 0.173738E-04 0.258E-02 0.88 1.0 T 5 -133.8597438 -0.197682E-04 0.575E-03 0.88 1.8 T 6 -133.8597443 -0.469223E-06 0.408E-03 0.88 2.5 T 7 -133.8597444 -0.150823E-06 0.274E-03 0.88 3.8 T 8 -133.8597445 -0.767802E-07 0.211E-03 0.88 4.9 T 9 -133.8597446 -0.100886E-06 0.138E-03 0.88 7.5 T 10 -133.8597446 -0.166129E-07 0.126E-03 0.88 8.2 T 11 -133.8597447 -0.382670E-07 0.597E-04 0.88 17.4 T 12 -133.8597447 -0.703801E-08 0.271E-04 0.88 38.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.037 sec * total energy : -132.0576004 Eh change -0.6001141E-03 Eh gradient norm : 0.0064464 Eh/α predicted -0.4629795E-03 ( -22.85%) displ. norm : 0.2526785 α lambda -0.4561696E-03 maximum displ.: 0.1255275 α in ANC's #16, #17, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.8589163 -0.133859E+03 0.450E-02 0.87 0.0 T 2 -133.8586866 0.229650E-03 0.935E-02 0.84 1.0 T 3 -133.8589666 -0.279971E-03 0.204E-02 0.86 1.0 T 4 -133.8589515 0.151254E-04 0.205E-02 0.86 1.0 T 5 -133.8589695 -0.180409E-04 0.814E-03 0.86 1.3 T 6 -133.8589702 -0.616862E-06 0.269E-03 0.86 3.9 T 7 -133.8589702 -0.599394E-07 0.171E-03 0.86 6.1 T 8 -133.8589703 -0.557822E-07 0.112E-03 0.86 9.2 T 9 -133.8589703 -0.313380E-07 0.100E-03 0.86 10.3 T 10 -133.8589703 -0.167218E-07 0.581E-04 0.86 17.8 T 11 -133.8589703 -0.107323E-07 0.363E-04 0.86 28.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.037 sec * total energy : -132.0579187 Eh change -0.3182839E-03 Eh gradient norm : 0.0032719 Eh/α predicted -0.2426501E-03 ( -23.76%) displ. norm : 0.2663909 α lambda -0.2875498E-03 maximum displ.: 0.1313262 α in ANC's #16, #11, #1, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.8569264 -0.133857E+03 0.347E-02 0.85 0.0 T 2 -133.8569054 0.209859E-04 0.423E-02 0.85 1.0 T 3 -133.8569285 -0.231035E-04 0.215E-02 0.85 1.0 T 4 -133.8569316 -0.305484E-05 0.172E-02 0.85 1.0 T 5 -133.8569329 -0.128604E-05 0.206E-03 0.85 5.0 T 6 -133.8569330 -0.108989E-06 0.150E-03 0.85 6.9 T 7 -133.8569330 -0.133860E-07 0.998E-04 0.85 10.4 T 8 -133.8569330 -0.151149E-07 0.606E-04 0.85 17.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.037 sec * total energy : -132.0581317 Eh change -0.2130061E-03 Eh gradient norm : 0.0038393 Eh/α predicted -0.1539795E-03 ( -27.71%) displ. norm : 0.3015220 α lambda -0.2478199E-03 maximum displ.: 0.1277487 α in ANC's #16, #1, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.8555686 -0.133856E+03 0.346E-02 0.85 0.0 T 2 -133.8555633 0.529603E-05 0.307E-02 0.85 1.0 T 3 -133.8555642 -0.838513E-06 0.263E-02 0.85 1.0 T 4 -133.8555702 -0.607680E-05 0.168E-02 0.85 1.0 T 5 -133.8555723 -0.205039E-05 0.241E-03 0.85 4.3 T 6 -133.8555724 -0.620274E-07 0.150E-03 0.85 6.9 T 7 -133.8555724 -0.147111E-07 0.863E-04 0.85 12.0 T 8 -133.8555724 -0.441608E-08 0.448E-04 0.85 23.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.037 sec * total energy : -132.0583166 Eh change -0.1848668E-03 Eh gradient norm : 0.0042707 Eh/α predicted -0.1351767E-03 ( -26.88%) displ. norm : 0.2949458 α lambda -0.1974866E-03 maximum displ.: 0.1261616 α in ANC's #1, #11, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.8559112 -0.133856E+03 0.305E-02 0.85 0.0 T 2 -133.8559103 0.871799E-06 0.263E-02 0.85 1.0 T 3 -133.8559104 -0.120992E-06 0.222E-02 0.85 1.0 T 4 -133.8559124 -0.196858E-05 0.141E-02 0.85 1.0 T 5 -133.8559134 -0.104543E-05 0.327E-03 0.85 3.2 T 6 -133.8559136 -0.164502E-06 0.139E-03 0.85 7.5 T 7 -133.8559136 -0.219526E-07 0.100E-03 0.85 10.3 T 8 -133.8559136 -0.147693E-07 0.433E-04 0.85 23.9 T 9 -133.8559136 -0.220962E-08 0.283E-04 0.85 36.6 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.037 sec * total energy : -132.0584690 Eh change -0.1523711E-03 Eh gradient norm : 0.0032403 Eh/α predicted -0.1073341E-03 ( -29.56%) displ. norm : 0.3124242 α lambda -0.1838339E-03 maximum displ.: 0.1450503 α in ANC's #1, #10, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.8573831 -0.133857E+03 0.302E-02 0.85 0.0 T 2 -133.8573828 0.263674E-06 0.271E-02 0.85 1.0 T 3 -133.8573835 -0.716756E-06 0.205E-02 0.85 1.0 T 4 -133.8573840 -0.493187E-06 0.100E-02 0.85 1.0 T 5 -133.8573847 -0.710088E-06 0.241E-03 0.85 4.3 T 6 -133.8573848 -0.724403E-07 0.140E-03 0.85 7.4 T 7 -133.8573848 -0.259532E-07 0.108E-03 0.85 9.6 T 8 -133.8573848 -0.155856E-07 0.585E-04 0.85 17.7 T 9 -133.8573848 -0.667970E-08 0.483E-04 0.85 21.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.037 sec * total energy : -132.0586176 Eh change -0.1486250E-03 Eh gradient norm : 0.0023868 Eh/α predicted -0.1008911E-03 ( -32.12%) displ. norm : 0.3807340 α lambda -0.2090938E-03 maximum displ.: 0.1819840 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.8591227 -0.133859E+03 0.362E-02 0.85 0.0 T 2 -133.8591223 0.434526E-06 0.333E-02 0.85 1.0 T 3 -133.8591236 -0.128548E-05 0.232E-02 0.85 1.0 T 4 -133.8591241 -0.541491E-06 0.724E-03 0.85 1.4 T 5 -133.8591245 -0.357537E-06 0.199E-03 0.85 5.2 T 6 -133.8591245 -0.413040E-07 0.100E-03 0.85 10.3 T 7 -133.8591245 0.439485E-09 0.123E-03 0.85 8.4 T 8 -133.8591245 -0.225820E-07 0.659E-04 0.85 15.7 T 9 -133.8591246 -0.838233E-08 0.583E-04 0.85 17.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.037 sec * total energy : -132.0587912 Eh change -0.1736154E-03 Eh gradient norm : 0.0031433 Eh/α predicted -0.1197071E-03 ( -31.05%) displ. norm : 0.4570929 α lambda -0.2337745E-03 maximum displ.: 0.2218557 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.8601582 -0.133860E+03 0.441E-02 0.85 0.0 T 2 -133.8601533 0.485673E-05 0.420E-02 0.85 1.0 T 3 -133.8601570 -0.367846E-05 0.283E-02 0.85 1.0 T 4 -133.8601567 0.334786E-06 0.192E-02 0.85 1.0 T 5 -133.8601610 -0.438060E-05 0.201E-03 0.85 5.2 T 6 -133.8601611 -0.830954E-07 0.175E-03 0.85 5.9 T 7 -133.8601611 -0.186110E-07 0.770E-04 0.85 13.5 T 8 -133.8601612 -0.917578E-08 0.540E-04 0.85 19.2 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.037 sec * total energy : -132.0589847 Eh change -0.1934721E-03 Eh gradient norm : 0.0039730 Eh/α predicted -0.1413115E-03 ( -26.96%) displ. norm : 0.4918446 α lambda -0.2217390E-03 maximum displ.: 0.2449563 α in ANC's #1, #2, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.8600758 -0.133860E+03 0.478E-02 0.85 0.0 T 2 -133.8600657 0.100946E-04 0.472E-02 0.85 1.0 T 3 -133.8600731 -0.741375E-05 0.313E-02 0.85 1.0 T 4 -133.8600741 -0.995468E-06 0.246E-02 0.85 1.0 T 5 -133.8600801 -0.598145E-05 0.205E-03 0.85 5.1 T 6 -133.8600802 -0.100213E-06 0.183E-03 0.85 5.7 T 7 -133.8600802 -0.189350E-07 0.598E-04 0.85 17.3 T 8 -133.8600802 -0.284578E-08 0.393E-04 0.85 26.4 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.037 sec * total energy : -132.0591654 Eh change -0.1807629E-03 Eh gradient norm : 0.0036340 Eh/α predicted -0.1376926E-03 ( -23.83%) displ. norm : 0.4598995 α lambda -0.1691585E-03 maximum displ.: 0.2383866 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.8594952 -0.133859E+03 0.444E-02 0.86 0.0 T 2 -133.8594882 0.692970E-05 0.431E-02 0.85 1.0 T 3 -133.8594931 -0.491307E-05 0.293E-02 0.86 1.0 T 4 -133.8594938 -0.657360E-06 0.201E-02 0.85 1.0 T 5 -133.8594987 -0.488354E-05 0.208E-03 0.85 5.0 T 6 -133.8594988 -0.934410E-07 0.175E-03 0.85 5.9 T 7 -133.8594988 -0.126604E-07 0.703E-04 0.85 14.8 T 8 -133.8594988 -0.567539E-08 0.470E-04 0.85 22.1 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.037 sec * total energy : -132.0592977 Eh change -0.1322452E-03 Eh gradient norm : 0.0025084 Eh/α predicted -0.1024725E-03 ( -22.51%) displ. norm : 0.3604452 α lambda -0.1070385E-03 maximum displ.: 0.1963098 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.8591936 -0.133859E+03 0.349E-02 0.86 0.0 T 2 -133.8591923 0.128987E-05 0.329E-02 0.86 1.0 T 3 -133.8591939 -0.160628E-05 0.218E-02 0.86 1.0 T 4 -133.8591933 0.552515E-06 0.945E-03 0.85 1.1 T 5 -133.8591953 -0.199973E-05 0.248E-03 0.86 4.2 T 6 -133.8591954 -0.736719E-07 0.163E-03 0.86 6.4 T 7 -133.8591954 -0.122438E-07 0.901E-04 0.86 11.5 T 8 -133.8591954 -0.133543E-07 0.595E-04 0.86 17.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.038 sec * total energy : -132.0593841 Eh change -0.8644370E-04 Eh gradient norm : 0.0015724 Eh/α predicted -0.6047323E-04 ( -30.04%) displ. norm : 0.4400824 α lambda -0.8541251E-04 maximum displ.: 0.2493409 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.8590319 -0.133859E+03 0.458E-02 0.87 0.0 T 2 -133.8590306 0.129958E-05 0.453E-02 0.86 1.0 T 3 -133.8590340 -0.342177E-05 0.254E-02 0.86 1.0 T 4 -133.8590341 -0.115330E-06 0.122E-02 0.86 1.0 T 5 -133.8590349 -0.834990E-06 0.293E-03 0.86 3.5 T 6 -133.8590350 -0.863413E-07 0.164E-03 0.86 6.3 T 7 -133.8590350 -0.116998E-08 0.175E-03 0.86 5.9 T 8 -133.8590351 -0.524405E-07 0.812E-04 0.86 12.8 T 9 -133.8590351 -0.146362E-07 0.715E-04 0.86 14.5 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.037 sec * total energy : -132.0594834 Eh change -0.9930558E-04 Eh gradient norm : 0.0022153 Eh/α predicted -0.4638305E-04 ( -53.29%) displ. norm : 0.2418575 α lambda -0.7718323E-04 maximum displ.: 0.1391920 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.8590555 -0.133859E+03 0.272E-02 0.87 0.0 T 2 -133.8590550 0.506630E-06 0.261E-02 0.86 1.0 T 3 -133.8590559 -0.982930E-06 0.158E-02 0.86 1.0 T 4 -133.8590561 -0.126946E-06 0.727E-03 0.86 1.4 T 5 -133.8590563 -0.258773E-06 0.140E-03 0.86 7.4 T 6 -133.8590563 -0.199028E-07 0.760E-04 0.86 13.6 T 7 -133.8590563 0.118112E-08 0.831E-04 0.86 12.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.038 sec * total energy : -132.0595543 Eh change -0.7084821E-04 Eh gradient norm : 0.0024854 Eh/α predicted -0.4085172E-04 ( -42.34%) displ. norm : 0.3968151 α lambda -0.1465624E-03 maximum displ.: 0.2229846 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.8594569 -0.133859E+03 0.488E-02 0.87 0.0 T 2 -133.8594553 0.160832E-05 0.445E-02 0.87 1.0 T 3 -133.8594576 -0.231050E-05 0.297E-02 0.87 1.0 T 4 -133.8594579 -0.318400E-06 0.113E-02 0.87 1.0 T 5 -133.8594591 -0.117637E-05 0.244E-03 0.87 4.2 T 6 -133.8594592 -0.914468E-07 0.137E-03 0.87 7.6 T 7 -133.8594592 -0.117267E-07 0.106E-03 0.87 9.8 T 8 -133.8594592 -0.188462E-07 0.276E-04 0.87 37.6 T 9 -133.8594592 -0.111990E-08 0.248E-04 0.87 41.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.037 sec * total energy : -132.0596815 Eh change -0.1272136E-03 Eh gradient norm : 0.0026751 Eh/α predicted -0.8482564E-04 ( -33.32%) displ. norm : 0.5199485 α lambda -0.1720348E-03 maximum displ.: 0.2888933 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.8588293 -0.133859E+03 0.660E-02 0.87 0.0 T 2 -133.8588252 0.403295E-05 0.594E-02 0.87 1.0 T 3 -133.8588286 -0.337233E-05 0.418E-02 0.87 1.0 T 4 -133.8588279 0.659242E-06 0.155E-02 0.87 1.0 T 5 -133.8588329 -0.495432E-05 0.318E-03 0.87 3.3 T 6 -133.8588330 -0.108357E-06 0.189E-03 0.87 5.5 T 7 -133.8588330 -0.203184E-07 0.104E-03 0.87 10.0 T 8 -133.8588330 -0.151222E-07 0.342E-04 0.87 30.4 T 9 -133.8588330 -0.164883E-08 0.310E-04 0.87 33.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.037 sec * total energy : -132.0598228 Eh change -0.1413242E-03 Eh gradient norm : 0.0026196 Eh/α predicted -0.1092742E-03 ( -22.68%) displ. norm : 0.4932761 α lambda -0.1385964E-03 maximum displ.: 0.2729536 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.8588361 -0.133859E+03 0.639E-02 0.87 0.0 T 2 -133.8588294 0.672912E-05 0.580E-02 0.87 1.0 T 3 -133.8588325 -0.309220E-05 0.422E-02 0.87 1.0 T 4 -133.8588316 0.876771E-06 0.198E-02 0.86 1.0 T 5 -133.8588397 -0.813331E-05 0.240E-03 0.87 4.3 T 6 -133.8588398 -0.627573E-07 0.166E-03 0.87 6.2 T 7 -133.8588398 -0.771988E-08 0.890E-04 0.87 11.6 T 8 -133.8588398 -0.109103E-07 0.468E-04 0.87 22.2 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.038 sec * total energy : -132.0599362 Eh change -0.1133803E-03 Eh gradient norm : 0.0022229 Eh/α predicted -0.8616143E-04 ( -24.01%) displ. norm : 0.4333218 α lambda -0.1120441E-03 maximum displ.: 0.2412682 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.8591894 -0.133859E+03 0.570E-02 0.87 0.0 T 2 -133.8591818 0.766176E-05 0.517E-02 0.86 1.0 T 3 -133.8591838 -0.209621E-05 0.395E-02 0.87 1.0 T 4 -133.8591861 -0.223739E-05 0.197E-02 0.86 1.0 T 5 -133.8591926 -0.651412E-05 0.188E-03 0.86 5.5 T 6 -133.8591927 -0.490213E-07 0.136E-03 0.86 7.6 T 7 -133.8591927 -0.522425E-08 0.745E-04 0.87 13.9 T 8 -133.8591927 -0.695925E-08 0.464E-04 0.87 22.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.038 sec * total energy : -132.0600260 Eh change -0.8982155E-04 Eh gradient norm : 0.0015634 Eh/α predicted -0.6654235E-04 ( -25.92%) displ. norm : 0.5331273 α lambda -0.8309410E-04 maximum displ.: 0.3013365 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.6119173 α energy gain -0.1563700E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9415060739908613E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010087 0.010133 0.010213 0.010311 0.010425 0.010444 0.010661 0.010922 0.010973 0.011027 Highest eigenvalues 1.963225 1.964343 1.972343 2.024943 2.025007 2.030519 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.8600979 -0.133860E+03 0.710E-02 0.86 0.0 T 2 -133.8600823 0.156244E-04 0.635E-02 0.86 1.0 T 3 -133.8600835 -0.113387E-05 0.523E-02 0.87 1.0 T 4 -133.8600961 -0.126531E-04 0.263E-02 0.86 1.0 T 5 -133.8601036 -0.745985E-05 0.265E-03 0.86 3.9 T 6 -133.8601037 -0.129449E-06 0.155E-03 0.86 6.7 T 7 -133.8601037 -0.492372E-08 0.895E-04 0.86 11.6 T 8 -133.8601037 -0.785656E-08 0.553E-04 0.86 18.7 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.037 sec * total energy : -132.0601124 Eh change -0.8635172E-04 Eh gradient norm : 0.0017486 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0533979 α lambda -0.1872332E-04 maximum displ.: 0.0243012 α in ANC's #10, #2, #17, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.8601804 -0.133860E+03 0.784E-03 0.86 0.0 T 2 -133.8601802 0.163766E-06 0.754E-03 0.86 1.4 T 3 -133.8601804 -0.149430E-06 0.506E-03 0.86 2.0 T 4 -133.8601804 -0.394263E-08 0.332E-03 0.86 3.1 T 5 -133.8601805 -0.136886E-06 0.634E-04 0.86 16.3 T 6 -133.8601805 -0.718688E-08 0.367E-04 0.86 28.3 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.037 sec * total energy : -132.0601365 Eh change -0.2416812E-04 Eh gradient norm : 0.0006918 Eh/α predicted -0.9386288E-05 ( -61.16%) displ. norm : 0.2079539 α lambda -0.5336402E-04 maximum displ.: 0.0943790 α in ANC's #10, #2, #17, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.8598354 -0.133860E+03 0.276E-02 0.87 0.0 T 2 -133.8598351 0.287501E-06 0.234E-02 0.87 1.0 T 3 -133.8598357 -0.594743E-06 0.173E-02 0.86 1.0 T 4 -133.8598360 -0.298573E-06 0.470E-03 0.87 2.2 T 5 -133.8598364 -0.355239E-06 0.228E-03 0.86 4.5 T 6 -133.8598365 -0.102446E-06 0.993E-04 0.86 10.4 T 7 -133.8598365 -0.825642E-08 0.103E-03 0.86 10.0 T 8 -133.8598365 -0.141948E-07 0.614E-04 0.86 16.9 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.037 sec * total energy : -132.0601905 Eh change -0.5396508E-04 Eh gradient norm : 0.0019302 Eh/α predicted -0.2719727E-04 ( -49.60%) displ. norm : 0.1570855 α lambda -0.2259969E-04 maximum displ.: 0.0771576 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.8598903 -0.133860E+03 0.193E-02 0.86 0.0 T 2 -133.8598902 0.107600E-06 0.157E-02 0.86 1.0 T 3 -133.8598902 -0.330924E-07 0.130E-02 0.86 1.0 T 4 -133.8598903 -0.562346E-07 0.437E-03 0.86 2.4 T 5 -133.8598906 -0.366539E-06 0.142E-03 0.86 7.3 T 6 -133.8598907 -0.458617E-07 0.438E-04 0.86 23.7 T 7 -133.8598907 -0.221050E-08 0.465E-04 0.86 22.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.036 sec * total energy : -132.0602159 Eh change -0.2536248E-04 Eh gradient norm : 0.0019689 Eh/α predicted -0.1142430E-04 ( -54.96%) displ. norm : 0.1579257 α lambda -0.2005719E-04 maximum displ.: 0.0835792 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.8601307 -0.133860E+03 0.190E-02 0.86 0.0 T 2 -133.8601303 0.354708E-06 0.134E-02 0.86 1.0 T 3 -133.8601292 0.111457E-05 0.121E-02 0.86 1.0 T 4 -133.8601294 -0.205094E-06 0.917E-03 0.86 1.1 T 5 -133.8601311 -0.169295E-05 0.134E-03 0.86 7.8 T 6 -133.8601311 -0.142598E-07 0.593E-04 0.86 17.5 T 7 -133.8601311 -0.410179E-08 0.277E-04 0.86 37.5 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.037 sec * total energy : -132.0602386 Eh change -0.2275042E-04 Eh gradient norm : 0.0010856 Eh/α predicted -0.1014052E-04 ( -55.43%) displ. norm : 0.1482937 α lambda -0.1711009E-04 maximum displ.: 0.0845178 α in ANC's #2, #10, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.8603069 -0.133860E+03 0.181E-02 0.86 0.0 T 2 -133.8603065 0.402871E-06 0.149E-02 0.86 1.0 T 3 -133.8603065 0.666769E-07 0.126E-02 0.86 1.0 T 4 -133.8603067 -0.241298E-06 0.705E-03 0.86 1.5 T 5 -133.8603073 -0.614173E-06 0.906E-04 0.86 11.4 T 6 -133.8603073 -0.143317E-07 0.575E-04 0.86 18.0 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.037 sec * total energy : -132.0602577 Eh change -0.1909339E-04 Eh gradient norm : 0.0006475 Eh/α predicted -0.8639321E-05 ( -54.75%) displ. norm : 0.1334085 α lambda -0.1369855E-04 maximum displ.: 0.0791878 α in ANC's #2, #7, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.8604748 -0.133860E+03 0.159E-02 0.86 0.0 T 2 -133.8604744 0.394307E-06 0.125E-02 0.86 1.0 T 3 -133.8604742 0.242647E-06 0.108E-02 0.86 1.0 T 4 -133.8604745 -0.320913E-06 0.759E-03 0.86 1.4 T 5 -133.8604751 -0.641712E-06 0.106E-03 0.86 9.8 T 6 -133.8604751 -0.179722E-07 0.664E-04 0.86 15.6 T 7 -133.8604752 -0.439661E-08 0.577E-04 0.86 18.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.037 sec * total energy : -132.0602743 Eh change -0.1660845E-04 Eh gradient norm : 0.0012015 Eh/α predicted -0.6903973E-05 ( -58.43%) displ. norm : 0.1590762 α lambda -0.1629543E-04 maximum displ.: 0.0944568 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.8604946 -0.133860E+03 0.189E-02 0.86 0.0 T 2 -133.8604942 0.477962E-06 0.150E-02 0.86 1.0 T 3 -133.8604940 0.169995E-06 0.130E-02 0.86 1.0 T 4 -133.8604945 -0.468481E-06 0.759E-03 0.86 1.4 T 5 -133.8604950 -0.575249E-06 0.133E-03 0.86 7.8 T 6 -133.8604951 -0.325023E-07 0.605E-04 0.86 17.1 T 7 -133.8604951 -0.398606E-08 0.560E-04 0.86 18.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.037 sec * total energy : -132.0602948 Eh change -0.2045153E-04 Eh gradient norm : 0.0015016 Eh/α predicted -0.8242636E-05 ( -59.70%) displ. norm : 0.2154963 α lambda -0.2117596E-04 maximum displ.: 0.1278095 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.8603798 -0.133860E+03 0.250E-02 0.86 0.0 T 2 -133.8603793 0.571014E-06 0.193E-02 0.86 1.0 T 3 -133.8603789 0.416026E-06 0.174E-02 0.86 1.0 T 4 -133.8603797 -0.819712E-06 0.767E-03 0.86 1.4 T 5 -133.8603804 -0.746347E-06 0.797E-04 0.86 13.0 T 6 -133.8603804 -0.119365E-07 0.570E-04 0.86 18.2 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.037 sec * total energy : -132.0603205 Eh change -0.2577214E-04 Eh gradient norm : 0.0013139 Eh/α predicted -0.1080942E-04 ( -58.06%) displ. norm : 0.2384489 α lambda -0.2063025E-04 maximum displ.: 0.1441943 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.8602159 -0.133860E+03 0.274E-02 0.86 0.0 T 2 -133.8602153 0.647809E-06 0.193E-02 0.86 1.0 T 3 -133.8602124 0.290812E-05 0.215E-02 0.86 1.0 T 4 -133.8602156 -0.318321E-05 0.100E-02 0.86 1.0 T 5 -133.8602165 -0.932871E-06 0.205E-03 0.86 5.1 T 6 -133.8602166 -0.809303E-07 0.553E-04 0.86 18.8 T 7 -133.8602166 -0.264035E-08 0.532E-04 0.86 19.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.038 sec * total energy : -132.0603447 Eh change -0.2420546E-04 Eh gradient norm : 0.0008334 Eh/α predicted -0.1057686E-04 ( -56.30%) displ. norm : 0.2080003 α lambda -0.1630732E-04 maximum displ.: 0.1289101 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.8601859 -0.133860E+03 0.238E-02 0.86 0.0 T 2 -133.8601848 0.110980E-05 0.171E-02 0.86 1.0 T 3 -133.8601805 0.432121E-05 0.200E-02 0.86 1.0 T 4 -133.8601855 -0.498874E-05 0.116E-02 0.86 1.0 T 5 -133.8601865 -0.103997E-05 0.111E-03 0.86 9.3 T 6 -133.8601866 -0.255427E-07 0.706E-04 0.86 14.7 T 7 -133.8601866 -0.276819E-08 0.546E-04 0.86 19.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.037 sec * total energy : -132.0603643 Eh change -0.1958460E-04 Eh gradient norm : 0.0005972 Eh/α predicted -0.8311874E-05 ( -57.56%) displ. norm : 0.1904398 α lambda -0.1467848E-04 maximum displ.: 0.1201091 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.8602075 -0.133860E+03 0.208E-02 0.86 0.0 T 2 -133.8602073 0.132850E-06 0.132E-02 0.86 1.0 T 3 -133.8602036 0.370473E-05 0.181E-02 0.86 1.0 T 4 -133.8602074 -0.380412E-05 0.578E-03 0.86 1.8 T 5 -133.8602077 -0.279660E-06 0.112E-03 0.86 9.2 T 6 -133.8602077 -0.204474E-07 0.625E-04 0.86 16.6 T 7 -133.8602077 -0.508447E-08 0.603E-04 0.86 17.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.037 sec * total energy : -132.0603823 Eh change -0.1797717E-04 Eh gradient norm : 0.0008067 Eh/α predicted -0.7460614E-05 ( -58.50%) displ. norm : 0.1881702 α lambda -0.1392858E-04 maximum displ.: 0.1191446 α in ANC's #2, #7, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.8601724 -0.133860E+03 0.199E-02 0.86 0.0 T 2 -133.8601714 0.954732E-06 0.134E-02 0.86 1.0 T 3 -133.8601624 0.900876E-05 0.215E-02 0.86 1.0 T 4 -133.8601726 -0.101325E-04 0.711E-03 0.86 1.5 T 5 -133.8601729 -0.295002E-06 0.131E-03 0.86 7.9 T 6 -133.8601729 -0.254127E-07 0.617E-04 0.86 16.8 T 7 -133.8601729 -0.219191E-08 0.427E-04 0.86 24.3 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.037 sec * total energy : -132.0603996 Eh change -0.1726341E-04 Eh gradient norm : 0.0008856 Eh/α predicted -0.7074619E-05 ( -59.02%) displ. norm : 0.2039980 α lambda -0.1392319E-04 maximum displ.: 0.1290025 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.8601283 -0.133860E+03 0.202E-02 0.86 0.0 T 2 -133.8601283 0.293668E-07 0.135E-02 0.86 1.0 T 3 -133.8601269 0.136483E-05 0.175E-02 0.86 1.0 T 4 -133.8601284 -0.147804E-05 0.395E-03 0.86 2.6 T 5 -133.8601286 -0.180057E-06 0.124E-03 0.86 8.4 T 6 -133.8601286 -0.292603E-07 0.483E-04 0.86 21.5 T 7 -133.8601286 -0.127818E-08 0.315E-04 0.86 33.0 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604168 Eh change -0.1722433E-04 Eh gradient norm : 0.0007261 Eh/α predicted -0.7094247E-05 ( -58.81%) displ. norm : 0.2191714 α lambda -0.1333539E-04 maximum displ.: 0.1385645 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.8601188 -0.133860E+03 0.207E-02 0.86 0.0 T 2 -133.8601181 0.782103E-06 0.174E-02 0.86 1.0 T 3 -133.8601178 0.297565E-06 0.156E-02 0.86 1.0 T 4 -133.8601187 -0.962016E-06 0.789E-03 0.86 1.3 T 5 -133.8601194 -0.653254E-06 0.116E-03 0.86 8.9 T 6 -133.8601194 -0.294184E-07 0.572E-04 0.86 18.1 T 7 -133.8601194 -0.129202E-08 0.338E-04 0.86 30.7 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604326 Eh change -0.1576242E-04 Eh gradient norm : 0.0004727 Eh/α predicted -0.6813382E-05 ( -56.77%) displ. norm : 0.1906476 α lambda -0.1025540E-04 maximum displ.: 0.1209155 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.8601758 -0.133860E+03 0.170E-02 0.86 0.0 T 2 -133.8601755 0.281160E-06 0.151E-02 0.86 1.0 T 3 -133.8601757 -0.185313E-06 0.114E-02 0.86 1.0 T 4 -133.8601758 -0.382176E-07 0.494E-03 0.86 2.1 T 5 -133.8601762 -0.436356E-06 0.112E-03 0.86 9.3 T 6 -133.8601762 -0.217902E-07 0.566E-04 0.86 18.3 T 7 -133.8601762 -0.118951E-08 0.376E-04 0.86 27.6 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604448 Eh change -0.1222458E-04 Eh gradient norm : 0.0004262 Eh/α predicted -0.5211542E-05 ( -57.37%) displ. norm : 0.1737080 α lambda -0.8782129E-05 maximum displ.: 0.1103023 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.8602685 -0.133860E+03 0.155E-02 0.86 0.0 T 2 -133.8602678 0.707769E-06 0.173E-02 0.85 1.0 T 3 -133.8602687 -0.913505E-06 0.830E-03 0.86 1.2 T 4 -133.8602682 0.546685E-06 0.655E-03 0.85 1.6 T 5 -133.8602690 -0.795102E-06 0.750E-04 0.85 13.8 T 6 -133.8602690 -0.126075E-07 0.550E-04 0.86 18.9 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604553 Eh change -0.1048234E-04 Eh gradient norm : 0.0005013 Eh/α predicted -0.4450594E-05 ( -57.54%) displ. norm : 0.1606742 α lambda -0.7682089E-05 maximum displ.: 0.1024321 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.8603565 -0.133860E+03 0.143E-02 0.86 0.0 T 2 -133.8603562 0.347244E-06 0.159E-02 0.85 1.0 T 3 -133.8603568 -0.575034E-06 0.725E-03 0.86 1.4 T 4 -133.8603564 0.367909E-06 0.444E-03 0.85 2.3 T 5 -133.8603569 -0.485213E-06 0.723E-04 0.85 14.3 T 6 -133.8603569 -0.823789E-08 0.477E-04 0.85 21.8 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604643 Eh change -0.9048558E-05 Eh gradient norm : 0.0004664 Eh/α predicted -0.3886017E-05 ( -57.05%) displ. norm : 0.1413870 α lambda -0.6556273E-05 maximum displ.: 0.0904579 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.8604012 -0.133860E+03 0.129E-02 0.86 0.0 T 2 -133.8604006 0.614020E-06 0.153E-02 0.85 1.0 T 3 -133.8604014 -0.785939E-06 0.653E-03 0.86 1.6 T 4 -133.8604009 0.504931E-06 0.590E-03 0.85 1.8 T 5 -133.8604015 -0.651783E-06 0.681E-04 0.85 15.2 T 6 -133.8604015 -0.106581E-07 0.452E-04 0.85 22.9 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604722 Eh change -0.7914823E-05 Eh gradient norm : 0.0003730 Eh/α predicted -0.3308721E-05 ( -58.20%) displ. norm : 0.1359599 α lambda -0.6456441E-05 maximum displ.: 0.0868054 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.8605023 -0.133861E+03 0.137E-02 0.86 0.0 T 2 -133.8605019 0.413755E-06 0.157E-02 0.86 1.0 T 3 -133.8605025 -0.597317E-06 0.670E-03 0.86 1.5 T 4 -133.8605021 0.346273E-06 0.457E-03 0.85 2.3 T 5 -133.8605026 -0.436004E-06 0.658E-04 0.85 15.8 T 6 -133.8605026 -0.724884E-08 0.454E-04 0.85 22.8 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604803 Eh change -0.8061399E-05 Eh gradient norm : 0.0003419 Eh/α predicted -0.3256801E-05 ( -59.60%) displ. norm : 0.1467146 α lambda -0.7071364E-05 maximum displ.: 0.0930365 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.8604908 -0.133860E+03 0.156E-02 0.86 0.0 T 2 -133.8604901 0.714159E-06 0.168E-02 0.85 1.0 T 3 -133.8604909 -0.808922E-06 0.860E-03 0.86 1.2 T 4 -133.8604905 0.437303E-06 0.678E-03 0.85 1.5 T 5 -133.8604911 -0.687967E-06 0.638E-04 0.86 16.2 T 6 -133.8604911 -0.383517E-08 0.492E-04 0.86 21.1 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.036 sec * total energy : -132.0604891 Eh change -0.8761167E-05 Eh gradient norm : 0.0004217 Eh/α predicted -0.3571639E-05 ( -59.23%) displ. norm : 0.1533670 α lambda -0.6902342E-05 maximum displ.: 0.0968332 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.8605392 -0.133861E+03 0.178E-02 0.86 0.0 T 2 -133.8605386 0.628947E-06 0.188E-02 0.86 1.0 T 3 -133.8605394 -0.813505E-06 0.949E-03 0.86 1.1 T 4 -133.8605391 0.281154E-06 0.557E-03 0.86 1.9 T 5 -133.8605396 -0.468982E-06 0.692E-04 0.86 15.0 T 6 -133.8605396 -0.384688E-08 0.519E-04 0.86 20.0 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.037 sec * total energy : -132.0604973 Eh change -0.8245688E-05 Eh gradient norm : 0.0004479 Eh/α predicted -0.3488353E-05 ( -57.69%) displ. norm : 0.1373091 α lambda -0.5231190E-05 maximum displ.: 0.0871671 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.3319339 α energy gain -0.4712793E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9389376285919668E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010014 0.010088 0.010115 0.010218 0.010298 0.010423 0.010452 0.010682 0.010910 0.010983 0.011037 Highest eigenvalues 1.964203 1.964655 1.972838 2.024937 2.026467 2.030271 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.8605251 -0.133861E+03 0.164E-02 0.86 0.0 T 2 -133.8605246 0.567493E-06 0.164E-02 0.86 1.0 T 3 -133.8605252 -0.637290E-06 0.934E-03 0.86 1.1 T 4 -133.8605250 0.222622E-06 0.612E-03 0.86 1.7 T 5 -133.8605255 -0.470251E-06 0.743E-04 0.86 14.0 T 6 -133.8605255 -0.727653E-08 0.553E-04 0.86 18.8 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.037 sec * total energy : -132.0605033 Eh change -0.5977671E-05 Eh gradient norm : 0.0003593 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0139042 α lambda -0.1418756E-06 maximum displ.: 0.0067214 α in ANC's #2, #10, #13, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.8605779 -0.133861E+03 0.230E-03 0.86 0.0 T 2 -133.8605779 0.251387E-08 0.166E-03 0.86 6.2 T 3 -133.8605779 0.186918E-07 0.189E-03 0.86 5.5 T 4 -133.8605779 -0.231245E-07 0.915E-04 0.86 11.3 T 5 -133.8605779 -0.560101E-08 0.171E-04 0.86 60.6 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.037 sec * total energy : -132.0605050 Eh change -0.1730125E-05 Eh gradient norm : 0.0001917 Eh/α predicted -0.6820605E-06 ( -60.58%) displ. norm : 0.0574274 α lambda -0.4224360E-05 maximum displ.: 0.0271097 α in ANC's #2, #10, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0161160 Eh -10.1129 kcal/mol total RMSD : 0.8529966 a0 0.4514 Å total power (kW/mol): -0.9616479 (step) -8.4163 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.027 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.279 sec ( 5.542%) ANC generation ... 0 min, 0.020 sec ( 0.401%) coordinate transformation ... 0 min, 0.002 sec ( 0.049%) single point calculation ... 0 min, 4.654 sec ( 92.574%) optimization log ... 0 min, 0.037 sec ( 0.731%) hessian update ... 0 min, 0.002 sec ( 0.041%) rational function ... 0 min, 0.006 sec ( 0.125%) ================ final structure: ================ 93 xtb: 6.5.1 (b24c23e) N -3.62161685316711 -3.65864995903938 2.08166741430551 C -3.09535000836507 -4.54024939645555 1.05880264231407 C -2.57818424361498 -5.83194259447233 1.69707332925316 N -3.46215796672189 -6.23706774041386 2.77593215909310 C -4.70791924572928 -6.81163792126604 2.29615724371459 C -5.80679684726235 -6.59504152844784 3.33965817518821 N -5.69225085642080 -5.26099992483095 3.89763329713001 Mo -3.99436952096934 -4.31229968852594 3.87505168081482 N -2.46448764016494 -4.93972558904455 4.90729972147844 C -1.86833202593343 -6.23267823536935 4.63379360565047 C -2.80572791454453 -7.07370910093108 3.76419480460253 H -1.67964057473806 -6.79708363948171 5.55809931459271 H -0.89205416044335 -6.11577136173745 4.12646008668773 H -3.57538968665764 -7.50188691377239 4.41270276003183 H -2.25185440061153 -7.90481521918635 3.29454234924590 H -6.77694488381793 -6.74344982611680 2.84658939434899 H -5.73127020127750 -7.36279212029223 4.13133480700358 H -4.99772406455070 -6.28437225684287 1.38216329776579 H -4.59784021664126 -7.88311780168089 2.05827759830954 H -2.26034790443348 -4.07600844376069 0.51583718577987 H -3.87309871962074 -4.77616921908501 0.30819116002432 H -1.59072109898386 -5.63003741723436 2.12059145088691 H -2.47161453266887 -6.62445002092559 0.93681313147079 C -3.97098061900405 -1.98202882320505 0.23025687117874 C -3.68482194255895 -2.25590721492209 1.71129484709171 C -2.41672252458527 -1.48659728725466 2.19560175312243 C -1.13457187461726 -2.08838102255589 1.72225041958843 C -0.52405894027725 -3.09034946530794 2.47393954578883 C 0.64022407833209 -3.69342814879991 2.03711184678487 C 1.23168973236357 -3.30744949395600 0.83760348644752 C 2.50245793710149 -3.94028686053850 0.37894980980971 Cl 3.92135111237601 -3.05417357095552 1.07978758847714 C 0.63729411850039 -2.29145043162908 0.09678965149873 C -0.52931480094073 -1.69097229404827 0.53334384401904 C -7.86391987860953 -5.58654338162152 5.12440675401697 C -6.95556300365011 -4.67022128650247 4.29442069228622 C -7.70832493912979 -4.12595090162719 3.04978251135323 C -8.84106144732208 -3.22707339499016 3.43582776258178 C -10.16404443022671 -3.63651777686627 3.31968074536429 C -11.20027456086873 -2.80362277018175 3.70033358426420 C -10.93689700577380 -1.53638149947312 4.20670071280319 C -12.05293866310734 -0.64450999542321 4.63708372041237 Cl -12.45814144428004 -0.96157632778132 6.37476114931111 C -9.61247205292281 -1.12682156548591 4.33111122444808 C -8.57941156359095 -1.95982011114361 3.94797364309403 C -0.45710431787273 -4.53535274171445 6.38918384950979 C -1.93215400128300 -4.25393427623720 6.07524311921886 C -2.82422669723479 -4.49844606967311 7.33399985895834 C -3.14182192080017 -5.94134484091338 7.54570042745119 C -2.34710359006622 -6.76839267421171 8.33402539018754 C -2.63032628344581 -8.11680846375275 8.45459993527071 C -3.72832166673174 -8.66961234575782 7.80465310132919 C -4.01471013735520 -10.13057765229178 7.89418648773131 Cl -3.31741160280594 -10.97126548069145 6.44811207815383 C -4.54022462913722 -7.83993754743705 7.03659130807567 C -4.25084177594146 -6.49434113980540 6.90795187242388 H -4.84952927343366 -2.53767461111310 -0.09232661065917 H -4.17519691629779 -0.92238809349521 0.09891966011873 H -3.13051759741445 -2.25053903315454 -0.40458354652484 H -4.51359736052377 -1.83796179787594 2.29670490351606 H -2.49881353651656 -0.45073605643697 1.86388453279522 H -2.45792260834810 -1.52174962467833 3.28828646725541 H -0.98652698567820 -3.38501814450692 3.41082362644333 H 1.10915697246403 -4.46637812230204 2.63083760129446 H 2.62419967878091 -3.88355814381383 -0.70136006651156 H 2.60059279318165 -4.96873346052290 0.72292183307814 H 1.09617081805294 -1.96839873431744 -0.82659176920508 H -0.97261231867280 -0.89894542798246 -0.05247754638433 H -8.70225111020563 -5.00701792910928 5.50284097703398 H -8.25901519880340 -6.41126543929062 4.53484935806162 H -7.31626940417601 -5.99082374935819 5.97332247904867 H -6.68192906441454 -3.80526638497272 4.90866660681202 H -6.96673629923053 -3.56398119925631 2.46849846719325 H -8.08259615717730 -4.95670243863241 2.44696597116691 H -10.38904813943880 -4.61756698877330 2.92594791751691 H -12.22335612195986 -3.13808622694444 3.60440323725612 H -11.78171160843343 0.40843401482856 4.58431353241384 H -12.97050755766943 -0.83404362367115 4.08252611754531 H -9.39302345586551 -0.14692437526916 4.72985563883868 H -7.55355408184572 -1.63524298256294 4.04755324982362 H -0.12205743988876 -3.84396269194105 7.15851468169307 H 0.15849274887287 -4.37738753197705 5.50590006553428 H -0.30268850356630 -5.54938495686983 6.74896758753772 H -2.02784161123599 -3.18142934875004 5.85917309286418 H -3.75041458126881 -3.94619943155868 7.15285324202735 H -2.31615066370183 -4.08022040612848 8.20370117879235 H -1.49770208279555 -6.35315714366729 8.85682433446726 H -1.99658806667450 -8.74738458603898 9.06157245376631 H -5.08175024055063 -10.34676705117715 7.87325743480546 H -3.54619729109306 -10.59289394371349 8.76115959139892 H -5.40645315165101 -8.26039210024810 6.54373833038327 H -4.88088610034441 -5.83984801078439 6.31013618973250 N -4.41108757969322 -2.86159644823707 4.68945097734401 Bond Distances (Angstroems) --------------------------- N1-C2=1.4493 N1-Mo8=1.9448 N1-C25=1.4522 C2-N1=1.4493 C2-C3=1.5308 C2-H20=1.0989 C2-H21=1.1063 C3-C2=1.5308 C3-N4=1.4524 C3-H22=1.0933 C3-H23=1.1034 N4-C3=1.4524 N4-C5=1.4534 N4-Mo8=2.2795 N4-C11=1.4517 C5-N4=1.4534 C5-C6=1.5308 C5-H18=1.0942 C5-H19=1.1031 C6-C5=1.5308 C6-N7=1.4506 C6-H16=1.0983 C6-H17=1.1054 N7-C6=1.4506 N7-Mo8=1.9451 N7-C36=1.4500 Mo8-N1=1.9448 Mo8-N4=2.2795 Mo8-N7=1.9451 Mo8-N9=1.9493 Mo8-N93=1.7151 N9-Mo8=1.9493 N9-C10=1.4498 N9-C47=1.4553 C10-N9=1.4498 C10-C11=1.5304 C10-H12=1.0993 C10-H13=1.1064 C11-N4=1.4517 C11-C10=1.5304 C11-H14=1.0937 C11-H15=1.1037 H12-C10=1.0993 H13-C10=1.1064 H14-C11=1.0937 H15-C11=1.1037 H16-C6=1.0983 H17-C6=1.1054 H18-C5=1.0942 H19-C5=1.1031 H20-C2=1.0989 H21-C2=1.1063 H22-C3=1.0933 H23-C3=1.1034 C24-C25=1.5331 C24-H57=1.0884 C24-H58=1.0871 C24-H59=1.0870 C25-N1=1.4522 C25-C24=1.5331 C25-C26=1.5603 C25-H60=1.0974 C26-C25=1.5603 C26-C27=1.4934 C26-H61=1.0908 C26-H62=1.0940 C27-C26=1.4934 C27-C28=1.3935 C27-C34=1.3920 C28-C27=1.3935 C28-C29=1.3821 C28-H63=1.0856 C29-C28=1.3821 C29-C30=1.3920 C29-H64=1.0816 C30-C29=1.3920 C30-C31=1.4919 C30-C33=1.3908 C31-C30=1.4919 C31-Cl32=1.8137 C31-H65=1.0886 C31-H66=1.0889 Cl32-C31=1.8137 C33-C30=1.3908 C33-C34=1.3828 C33-H67=1.0805 C34-C27=1.3920 C34-C33=1.3828 C34-H68=1.0803 C35-C36=1.5342 C35-H69=1.0871 C35-H70=1.0880 C35-H71=1.0881 C36-N7=1.4500 C36-C35=1.5342 C36-C37=1.5531 C36-H72=1.0956 C37-C36=1.5531 C37-C38=1.4967 C37-H73=1.0971 C37-H74=1.0925 C38-C37=1.4967 C38-C39=1.3898 C38-C45=1.3916 C39-C38=1.3898 C39-C40=1.3829 C39-H75=1.0808 C40-C39=1.3829 C40-C41=1.3898 C40-H76=1.0806 C41-C40=1.3898 C41-C42=1.4921 C41-C44=1.3919 C42-C41=1.4921 C42-Cl43=1.8122 C42-H77=1.0886 C42-H78=1.0888 Cl43-C42=1.8122 C44-C41=1.3919 C44-C45=1.3813 C44-H79=1.0804 C45-C38=1.3916 C45-C44=1.3813 C45-H80=1.0806 C46-C47=1.5341 C46-H81=1.0873 C46-H82=1.0882 C46-H83=1.0870 C47-N9=1.4553 C47-C46=1.5341 C47-C48=1.5621 C47-H84=1.0982 C48-C47=1.5621 C48-C49=1.4925 C48-H85=1.0934 C48-H86=1.0906 C49-C48=1.4925 C49-C50=1.3918 C49-C56=1.3937 C50-C49=1.3918 C50-C51=1.3831 C50-H87=1.0804 C51-C50=1.3831 C51-C52=1.3905 C51-H88=1.0806 C52-C51=1.3905 C52-C53=1.4915 C52-C55=1.3919 C53-C52=1.4915 C53-Cl54=1.8122 C53-H89=1.0889 C53-H90=1.0885 Cl54-C53=1.8122 C55-C52=1.3919 C55-C56=1.3824 C55-H91=1.0817 C56-C49=1.3937 C56-C55=1.3824 C56-H92=1.0875 H57-C24=1.0884 H58-C24=1.0871 H59-C24=1.0870 H60-C25=1.0974 H61-C26=1.0908 H62-C26=1.0940 H63-C28=1.0856 H64-C29=1.0816 H65-C31=1.0886 H66-C31=1.0889 H67-C33=1.0805 H68-C34=1.0803 H69-C35=1.0871 H70-C35=1.0880 H71-C35=1.0881 H72-C36=1.0956 H73-C37=1.0971 H74-C37=1.0925 H75-C39=1.0808 H76-C40=1.0806 H77-C42=1.0886 H78-C42=1.0888 H79-C44=1.0804 H80-C45=1.0806 H81-C46=1.0873 H82-C46=1.0882 H83-C46=1.0870 H84-C47=1.0982 H85-C48=1.0934 H86-C48=1.0906 H87-C50=1.0804 H88-C51=1.0806 H89-C53=1.0889 H90-C53=1.0885 H91-C55=1.0817 H92-C56=1.0875 N93-Mo8=1.7151 C H Rav=1.0908 sigma=0.0076 Rmin=1.0803 Rmax=1.1064 48 C C Rav=1.4491 sigma=0.0686 Rmin=1.3813 Rmax=1.5621 33 N C Rav=1.4516 sigma=0.0018 Rmin=1.4493 Rmax=1.4553 9 Cl C Rav=1.8127 sigma=0.0007 Rmin=1.8122 Rmax=1.8137 3 Mo N Rav=1.9668 sigma=0.1802 Rmin=1.7151 Rmax=2.2795 5 selected bond angles (degree) -------------------- Mo8-N1-C2=121.06 C25-N1-C2=115.05 C25-N1-Mo8=123.47 C3-C2-N1=109.98 H20-C2-N1=111.57 H20-C2-C3=107.81 H21-C2-N1=110.69 H21-C2-C3=109.90 H21-C2-H20=106.80 N4-C3-C2=109.84 H22-C3-C2=108.11 H22-C3-N4=108.27 H23-C3-C2=110.57 H23-C3-N4=111.73 H23-C3-H22=108.20 C5-N4-C3=112.75 Mo8-N4-C3=105.35 Mo8-N4-C5=107.03 C11-N4-C3=113.03 C11-N4-C5=112.61 C11-N4-Mo8=105.30 C6-C5-N4=109.53 H18-C5-N4=108.20 H18-C5-C6=108.12 H19-C5-N4=111.70 H19-C5-C6=110.86 H19-C5-H18=108.32 N7-C6-C5=109.61 H16-C6-C5=107.99 H16-C6-N7=111.51 H17-C6-C5=109.93 H17-C6-N7=110.97 H17-C6-H16=106.74 Mo8-N7-C6=120.87 C36-N7-C6=114.28 C36-N7-Mo8=124.40 N4-Mo8-N1= 78.14 N7-Mo8-N1=109.99 N7-Mo8-N4= 78.32 N9-Mo8-N1=116.49 N9-Mo8-N4= 78.48 N9-Mo8-N7=121.46 N93-Mo8-N1=101.55 N93-Mo8-N4=179.31 N93-Mo8-N7=101.24 N93-Mo8-N9=102.21 C10-N9-Mo8=120.66 C47-N9-Mo8=124.08 C47-N9-C10=114.91 C11-C10-N9=110.21 H12-C10-N9=111.71 H12-C10-C11=107.50 H13-C10-N9=110.80 H13-C10-C11=109.75 H13-C10-H12=106.76 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=345.56 C3-C2-N1-C25=158.37 H20-C2-N1-Mo8=225.98 H20-C2-N1-C25= 38.79 H21-C2-N1-Mo8=107.20 H21-C2-N1-C25=280.00 N4-C3-C2-N1= 38.53 N4-C3-C2-H20=160.37 N4-C3-C2-H21=276.42 H22-C3-C2-N1=280.58 H22-C3-C2-H20= 42.43 H22-C3-C2-H21=158.48 H23-C3-C2-N1=162.30 H23-C3-C2-H20=284.15 H23-C3-C2-H21= 40.20 C5-N4-C3-C2= 74.97 C5-N4-C3-H22=192.82 C5-N4-C3-H23=311.88 Mo8-N4-C3-C2=318.58 Mo8-N4-C3-H22= 76.43 Mo8-N4-C3-H23=195.49 C11-N4-C3-C2=204.12 C11-N4-C3-H22=321.97 C11-N4-C3-H23= 81.02 C6-C5-N4-C3=206.99 C6-C5-N4-Mo8=322.37 C6-C5-N4-C11= 77.62 H18-C5-N4-C3=324.64 H18-C5-N4-Mo8= 80.02 H18-C5-N4-C11=195.27 H19-C5-N4-C3= 83.77 H19-C5-N4-Mo8=199.16 H19-C5-N4-C11=314.41 N7-C6-C5-N4= 40.95 N7-C6-C5-H18=283.26 N7-C6-C5-H19=164.66 H16-C6-C5-N4=162.63 H16-C6-C5-H18= 44.93 H16-C6-C5-H19=286.33 H17-C6-C5-N4=278.72 H17-C6-C5-H18=161.03 H17-C6-C5-H19= 42.43 Mo8-N7-C6-C5=335.83 Mo8-N7-C6-H16=216.30 Mo8-N7-C6-H17= 97.44 C36-N7-C6-C5=148.43 C36-N7-C6-H16= 28.90 C36-N7-C6-H17=270.04 N4-Mo8-N1-C2=353.34 N4-Mo8-N1-C25=181.16 N7-Mo8-N1-C2=280.59 N7-Mo8-N1-C25=108.41 N9-Mo8-N1-C2= 63.91 N9-Mo8-N1-C25=251.72 N93-Mo8-N1-C2=173.97 N93-Mo8-N1-C25= 1.78 N1-Mo8-N4-C3= 26.99 N1-Mo8-N4-C5=266.76 N1-Mo8-N4-C11=146.71 N7-Mo8-N4-C3=140.58 N7-Mo8-N4-C5= 20.35 N7-Mo8-N4-C11=260.30 N9-Mo8-N4-C3=266.46 N9-Mo8-N4-C5=146.23 N9-Mo8-N4-C11= 26.18 N93-Mo8-N4-C3= 89.73 N93-Mo8-N4-C5=329.49 N93-Mo8-N4-C11=209.45 N1-Mo8-N7-C6= 75.21 N1-Mo8-N7-C36=263.39 N4-Mo8-N7-C6= 2.59 N4-Mo8-N7-C36=190.77 N9-Mo8-N7-C6=294.03 N9-Mo8-N7-C36=122.21 N93-Mo8-N7-C6=182.04 N93-Mo8-N7-C36= 10.22 C10-N9-Mo8-N1=283.56 C10-N9-Mo8-N4=353.92 C10-N9-Mo8-N7= 62.40 C10-N9-Mo8-N93=173.88 C47-N9-Mo8-N1=110.66 C47-N9-Mo8-N4=181.03 C47-N9-Mo8-N7=249.51 C47-N9-Mo8-N93= 0.99 C11-C10-N9-Mo8=345.29 C11-C10-N9-C47=158.80 H12-C10-N9-Mo8=225.86 H12-C10-N9-C47= 39.37 H13-C10-N9-Mo8=106.96 H13-C10-N9-C47=280.48 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 252 : : # atomic orbitals 248 : : # shells 142 : : # electrons 244 : : 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 -133.8605779 -0.133861E+03 0.101E-04 0.86 0.0 T 2 -133.8605779 0.932801E-10 0.150E-04 0.86 68.9 T 3 -133.8605779 -0.211230E-09 0.640E-05 0.86 162.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0605218 -28.8583 ... ... ... ... 116 2.0000 -0.3919663 -10.6659 117 2.0000 -0.3536908 -9.6244 118 2.0000 -0.3478587 -9.4657 119 2.0000 -0.3308360 -9.0025 120 2.0000 -0.3225697 -8.7776 121 2.0000 -0.3199855 -8.7072 122 2.0000 -0.2717466 -7.3946 (HOMO) 123 0.0000 -0.2402827 -6.5384 (LUMO) 124 -0.2385141 -6.4903 125 -0.2322092 -6.3187 126 -0.2300660 -6.2604 127 -0.2282917 -6.2121 ... ... ... 248 1.6229500 44.1627 ------------------------------------------------------------- HL-Gap 0.0314639 Eh 0.8562 eV Fermi-level -0.2560834 Eh -6.9684 eV SCC (total) 0 d, 0 h, 0 min, 0.072 sec SCC setup ... 0 min, 0.001 sec ( 1.984%) Dispersion ... 0 min, 0.001 sec ( 1.400%) classical contributions ... 0 min, 0.000 sec ( 0.212%) integral evaluation ... 0 min, 0.008 sec ( 11.697%) iterations ... 0 min, 0.023 sec ( 32.221%) molecular gradient ... 0 min, 0.037 sec ( 51.724%) printout ... 0 min, 0.001 sec ( 0.735%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.060505006613 Eh :: :: total w/o Gsasa/hb -132.017891526979 Eh :: :: gradient norm 0.000192375594 Eh/a0 :: :: HOMO-LUMO gap 0.856177036648 eV :: ::.................................................:: :: SCC energy -133.860577905974 Eh :: :: -> isotropic ES 0.124128451793 Eh :: :: -> anisotropic ES 0.013822035412 Eh :: :: -> anisotropic XC 0.087848190474 Eh :: :: -> dispersion -0.133980379906 Eh :: :: -> Gsolv -0.054270047679 Eh :: :: -> Gelec -0.011656568045 Eh :: :: -> Gsasa -0.047137359506 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.795036803573 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000035 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00019 estimated CPU time 24.96 min estimated wall time 3.12 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -1.64 12.14 12.26 16.83 19.56 21.63 eigval : 26.71 28.94 35.58 40.02 40.15 44.47 eigval : 49.03 55.02 64.14 68.64 82.07 86.21 eigval : 96.62 102.84 107.03 120.28 127.67 130.63 eigval : 147.67 158.95 165.12 174.61 185.23 192.56 eigval : 198.75 204.78 214.16 217.27 233.32 238.40 eigval : 248.19 257.78 263.07 267.96 271.33 279.41 eigval : 288.47 291.23 299.57 314.31 318.64 341.41 eigval : 354.27 358.25 361.16 363.99 368.60 374.90 eigval : 376.44 378.80 381.50 385.11 385.95 401.98 eigval : 413.24 417.70 431.20 438.56 449.56 469.31 eigval : 480.60 498.78 519.01 537.81 542.36 551.53 eigval : 579.67 586.98 609.93 610.14 610.92 637.40 eigval : 640.78 649.89 659.39 664.82 678.70 710.79 eigval : 713.59 713.67 763.08 770.58 784.33 797.43 eigval : 816.04 816.88 826.42 837.63 842.11 856.30 eigval : 862.66 870.70 874.03 875.09 876.07 880.87 eigval : 885.97 887.86 897.86 899.04 899.62 906.24 eigval : 911.42 914.10 915.74 917.54 918.66 923.56 eigval : 925.86 930.56 933.72 969.17 972.86 983.52 eigval : 986.46 988.56 1019.42 1020.38 1020.54 1036.05 eigval : 1044.62 1046.95 1054.79 1058.52 1062.75 1072.54 eigval : 1077.00 1082.38 1087.47 1091.18 1095.36 1097.36 eigval : 1101.61 1103.75 1105.40 1109.15 1137.60 1140.11 eigval : 1142.54 1144.51 1145.49 1152.02 1163.08 1170.86 eigval : 1185.11 1192.97 1194.77 1195.60 1197.09 1198.35 eigval : 1203.31 1205.21 1207.11 1211.54 1215.00 1215.98 eigval : 1217.27 1222.33 1223.97 1246.66 1249.83 1251.46 eigval : 1254.32 1256.96 1259.48 1265.83 1267.75 1272.35 eigval : 1282.37 1285.07 1285.51 1296.58 1298.55 1299.64 eigval : 1313.12 1325.80 1327.33 1327.67 1328.09 1328.49 eigval : 1332.96 1336.13 1338.96 1343.46 1353.78 1357.83 eigval : 1397.96 1398.98 1399.37 1415.64 1416.49 1418.20 eigval : 1425.49 1428.14 1428.27 1456.57 1456.76 1459.89 eigval : 1460.84 1468.34 1469.13 1489.26 1489.90 1490.23 eigval : 1491.62 1492.37 1492.62 1493.58 1498.58 1498.68 eigval : 1506.28 1512.12 1512.62 1573.96 1574.12 1580.16 eigval : 1597.57 1598.38 1603.21 2773.25 2774.16 2787.55 eigval : 2832.84 2835.36 2841.86 2883.05 2886.24 2888.72 eigval : 2892.65 2893.38 2908.74 2925.65 2954.44 2954.80 eigval : 2961.13 2963.12 2963.44 2968.30 2983.60 2984.78 eigval : 2988.16 2989.50 2989.65 2994.43 2995.10 2996.33 eigval : 2999.37 3021.35 3021.74 3023.33 3023.48 3026.83 eigval : 3033.66 3035.52 3040.44 3041.24 3041.82 3062.11 eigval : 3063.43 3066.93 3072.11 3072.77 3073.23 3078.39 eigval : 3084.03 3084.75 3085.29 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0605219 -28.8583 ... ... ... ... 110 2.0000 -0.4026726 -10.9573 111 2.0000 -0.4011334 -10.9154 112 2.0000 -0.3988318 -10.8528 113 2.0000 -0.3972843 -10.8107 114 2.0000 -0.3964826 -10.7888 115 2.0000 -0.3945277 -10.7356 116 2.0000 -0.3919661 -10.6659 117 2.0000 -0.3536910 -9.6244 118 2.0000 -0.3478588 -9.4657 119 2.0000 -0.3308361 -9.0025 120 2.0000 -0.3225697 -8.7776 121 2.0000 -0.3199855 -8.7072 122 2.0000 -0.2717465 -7.3946 (HOMO) 123 0.0000 -0.2402823 -6.5384 (LUMO) 124 -0.2385142 -6.4903 125 -0.2322089 -6.3187 126 -0.2300658 -6.2604 127 -0.2282917 -6.2121 128 -0.2203642 -5.9964 129 -0.2086009 -5.6763 130 -0.2053937 -5.5890 131 -0.1631591 -4.4398 132 -0.1589179 -4.3244 133 -0.1539223 -4.1884 ... ... ... 248 1.6229499 44.1627 ------------------------------------------------------------- HL-Gap 0.0314642 Eh 0.8562 eV Fermi-level -0.2560832 Eh -6.9684 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.275 27.115 7.734 2 6 C 3.838 0.031 20.032 6.367 3 6 C 3.828 0.008 20.424 6.430 4 7 N 3.506 -0.120 23.604 7.216 5 6 C 3.814 0.009 20.412 6.431 6 6 C 3.841 0.032 20.009 6.363 7 7 N 2.675 -0.286 27.369 7.770 8 42 Mo 4.903 0.567 359.821 39.014 9 7 N 2.673 -0.291 27.511 7.790 10 6 C 3.838 0.036 19.945 6.353 11 6 C 3.829 0.011 20.369 6.422 12 1 H 0.923 0.029 2.607 2.525 13 1 H 0.922 0.017 2.785 2.610 14 1 H 0.924 0.054 2.275 2.359 15 1 H 0.923 0.022 2.707 2.573 16 1 H 0.923 0.033 2.551 2.498 17 1 H 0.922 0.020 2.728 2.583 18 1 H 0.924 0.054 2.269 2.355 19 1 H 0.923 0.024 2.668 2.555 20 1 H 0.923 0.033 2.548 2.496 21 1 H 0.922 0.021 2.720 2.579 22 1 H 0.924 0.055 2.259 2.351 23 1 H 0.923 0.024 2.671 2.556 24 6 C 3.751 -0.113 22.714 6.797 25 6 C 3.863 0.056 19.600 6.296 26 6 C 3.807 -0.081 22.038 6.683 27 6 C 2.967 0.024 27.459 8.595 28 6 C 2.923 -0.037 28.908 8.817 29 6 C 2.922 -0.035 28.867 8.811 30 6 C 3.000 0.002 27.959 8.674 31 6 C 3.719 0.027 20.234 6.425 32 17 Cl 0.917 -0.241 106.765 15.808 33 6 C 2.922 -0.036 28.884 8.813 34 6 C 2.922 -0.039 28.971 8.827 35 6 C 3.751 -0.110 22.673 6.790 36 6 C 3.860 0.053 19.656 6.305 37 6 C 3.808 -0.070 21.841 6.653 38 6 C 2.969 0.016 27.657 8.626 39 6 C 2.923 -0.038 28.951 8.824 40 6 C 2.922 -0.035 28.879 8.813 41 6 C 3.001 0.005 27.904 8.665 42 6 C 3.719 0.027 20.233 6.425 43 17 Cl 0.918 -0.241 106.783 15.809 44 6 C 2.922 -0.033 28.812 8.802 45 6 C 2.923 -0.038 28.935 8.821 46 6 C 3.751 -0.111 22.686 6.793 47 6 C 3.854 0.060 19.539 6.287 48 6 C 3.807 -0.081 22.044 6.684 49 6 C 2.968 0.026 27.430 8.591 50 6 C 2.921 -0.039 28.958 8.825 51 6 C 2.922 -0.036 28.899 8.816 52 6 C 3.003 0.002 27.957 8.673 53 6 C 3.719 0.029 20.202 6.420 54 17 Cl 0.921 -0.242 106.802 15.810 55 6 C 2.922 -0.034 28.846 8.808 56 6 C 2.922 -0.035 28.880 8.813 57 1 H 0.925 0.040 2.446 2.446 58 1 H 0.925 0.047 2.355 2.400 59 1 H 0.925 0.044 2.393 2.419 60 1 H 0.924 0.066 2.129 2.282 61 1 H 0.924 0.054 2.269 2.355 62 1 H 0.924 0.068 2.112 2.273 63 1 H 0.925 0.058 2.221 2.330 64 1 H 0.925 0.031 2.574 2.509 65 1 H 0.925 0.074 2.045 2.237 66 1 H 0.925 0.072 2.068 2.249 67 1 H 0.926 0.041 2.437 2.441 68 1 H 0.926 0.045 2.378 2.412 69 1 H 0.925 0.042 2.417 2.431 70 1 H 0.925 0.040 2.454 2.450 71 1 H 0.925 0.041 2.439 2.442 72 1 H 0.924 0.076 2.023 2.224 73 1 H 0.924 0.057 2.237 2.339 74 1 H 0.924 0.040 2.448 2.447 75 1 H 0.926 0.039 2.463 2.454 76 1 H 0.926 0.040 2.448 2.447 77 1 H 0.925 0.073 2.052 2.240 78 1 H 0.925 0.074 2.045 2.236 79 1 H 0.926 0.041 2.438 2.442 80 1 H 0.926 0.046 2.365 2.405 81 1 H 0.925 0.046 2.375 2.410 82 1 H 0.925 0.039 2.456 2.451 83 1 H 0.925 0.043 2.413 2.429 84 1 H 0.923 0.060 2.196 2.318 85 1 H 0.924 0.067 2.121 2.277 86 1 H 0.924 0.054 2.271 2.357 87 1 H 0.926 0.045 2.381 2.413 88 1 H 0.926 0.041 2.437 2.441 89 1 H 0.925 0.073 2.057 2.243 90 1 H 0.925 0.072 2.064 2.247 91 1 H 0.925 0.033 2.545 2.495 92 1 H 0.925 0.065 2.137 2.286 93 7 N 0.857 -0.595 36.838 8.814 Mol. C6AA /au·bohr⁶ : 107414.975523 Mol. C8AA /au·bohr⁸ : 3020128.777772 Mol. α(0) /au : 515.616417 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 3.303 -- 8 Mo 1.055 2 C 1.006 25 C 0.999 2 6 C 3.993 -- 1 N 1.006 3 C 0.987 20 H 0.955 21 H 0.949 3 6 C 3.981 -- 4 N 0.987 2 C 0.987 23 H 0.967 22 H 0.954 4 7 N 3.373 -- 11 C 0.988 3 C 0.987 5 C 0.986 8 Mo 0.255 5 6 C 3.981 -- 4 N 0.986 6 C 0.986 19 H 0.967 18 H 0.957 6 6 C 3.993 -- 7 N 1.005 5 C 0.986 16 H 0.958 17 H 0.948 7 7 N 3.294 -- 8 Mo 1.039 6 C 1.005 36 C 0.999 8 42 Mo 7.130 -- 93 N 2.754 1 N 1.055 7 N 1.039 9 N 1.021 4 N 0.255 9 7 N 3.282 -- 8 Mo 1.021 10 C 1.006 47 C 0.998 10 6 C 3.994 -- 9 N 1.006 11 C 0.986 12 H 0.955 13 H 0.950 11 6 C 3.981 -- 4 N 0.988 10 C 0.986 15 H 0.966 14 H 0.953 12 1 H 0.999 -- 10 C 0.955 13 1 H 0.999 -- 10 C 0.950 14 1 H 0.997 -- 11 C 0.953 15 1 H 0.998 -- 11 C 0.966 16 1 H 0.998 -- 6 C 0.958 17 1 H 0.999 -- 6 C 0.948 18 1 H 0.997 -- 5 C 0.957 19 1 H 0.998 -- 5 C 0.967 20 1 H 0.998 -- 2 C 0.955 21 1 H 0.999 -- 2 C 0.949 22 1 H 0.997 -- 3 C 0.954 23 1 H 0.998 -- 3 C 0.967 24 6 C 3.995 -- 25 C 0.998 58 H 0.985 57 H 0.982 59 H 0.981 25 6 C 3.982 -- 1 N 0.999 24 C 0.998 26 C 0.936 60 H 0.931 26 6 C 3.993 -- 27 C 1.027 61 H 0.969 62 H 0.946 25 C 0.936 27 6 C 3.988 -- 34 C 1.399 28 C 1.386 26 C 1.027 30 C 0.103 28 6 C 3.990 -- 29 C 1.459 27 C 1.386 63 H 0.929 33 C 0.105 29 6 C 3.992 -- 28 C 1.459 30 C 1.396 64 H 0.968 34 C 0.105 30 6 C 3.982 -- 33 C 1.402 29 C 1.396 31 C 1.029 27 C 0.103 31 6 C 3.924 -- 30 C 1.029 65 H 0.976 66 H 0.976 32 Cl 0.908 32 17 Cl 0.973 -- 31 C 0.908 33 6 C 3.991 -- 34 C 1.454 30 C 1.402 67 H 0.968 28 C 0.105 34 6 C 3.987 -- 33 C 1.454 27 C 1.399 68 H 0.967 29 C 0.105 35 6 C 3.994 -- 36 C 0.995 69 H 0.984 70 H 0.983 71 H 0.980 36 6 C 3.981 -- 7 N 0.999 35 C 0.995 37 C 0.947 72 H 0.924 37 6 C 3.993 -- 38 C 1.020 74 H 0.970 36 C 0.947 73 H 0.943 38 6 C 3.988 -- 39 C 1.409 45 C 1.396 37 C 1.020 41 C 0.103 39 6 C 3.989 -- 40 C 1.448 38 C 1.409 75 H 0.968 44 C 0.105 40 6 C 3.991 -- 39 C 1.448 41 C 1.407 76 H 0.969 45 C 0.108 41 6 C 3.983 -- 40 C 1.407 44 C 1.397 42 C 1.028 38 C 0.103 42 6 C 3.923 -- 41 C 1.028 77 H 0.976 78 H 0.976 43 Cl 0.908 43 17 Cl 0.973 -- 42 C 0.908 44 6 C 3.991 -- 45 C 1.461 41 C 1.397 79 H 0.968 39 C 0.105 45 6 C 3.991 -- 44 C 1.461 38 C 1.396 80 H 0.966 40 C 0.108 46 6 C 3.994 -- 47 C 0.999 81 H 0.985 82 H 0.981 83 H 0.981 47 6 C 3.983 -- 46 C 0.999 9 N 0.998 48 C 0.935 84 H 0.933 48 6 C 3.991 -- 49 C 1.027 86 H 0.969 85 H 0.949 47 C 0.935 49 6 C 3.988 -- 50 C 1.400 56 C 1.383 48 C 1.027 52 C 0.102 50 6 C 3.987 -- 51 C 1.452 49 C 1.400 87 H 0.967 55 C 0.105 51 6 C 3.991 -- 50 C 1.452 52 C 1.402 88 H 0.968 56 C 0.104 52 6 C 3.981 -- 51 C 1.402 55 C 1.396 53 C 1.029 49 C 0.102 53 6 C 3.923 -- 52 C 1.029 90 H 0.977 89 H 0.975 54 Cl 0.907 54 17 Cl 0.972 -- 53 C 0.907 55 6 C 3.991 -- 56 C 1.457 52 C 1.396 91 H 0.967 50 C 0.105 56 6 C 3.989 -- 55 C 1.457 49 C 1.383 92 H 0.918 51 C 0.104 57 1 H 0.998 -- 24 C 0.982 58 1 H 0.998 -- 24 C 0.985 59 1 H 0.998 -- 24 C 0.981 60 1 H 0.993 -- 25 C 0.931 61 1 H 0.996 -- 26 C 0.969 62 1 H 0.994 -- 26 C 0.946 63 1 H 0.995 -- 28 C 0.929 64 1 H 0.999 -- 29 C 0.968 65 1 H 0.994 -- 31 C 0.976 66 1 H 0.994 -- 31 C 0.976 67 1 H 0.998 -- 33 C 0.968 68 1 H 0.998 -- 34 C 0.967 69 1 H 0.998 -- 35 C 0.984 70 1 H 0.998 -- 35 C 0.983 71 1 H 0.998 -- 35 C 0.980 72 1 H 0.993 -- 36 C 0.924 73 1 H 0.995 -- 37 C 0.943 74 1 H 0.998 -- 37 C 0.970 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 42 C 0.976 78 1 H 0.994 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.968 80 1 H 0.997 -- 45 C 0.966 81 1 H 0.998 -- 46 C 0.985 82 1 H 0.998 -- 46 C 0.981 83 1 H 0.998 -- 46 C 0.981 84 1 H 0.994 -- 47 C 0.933 85 1 H 0.995 -- 48 C 0.949 86 1 H 0.996 -- 48 C 0.969 87 1 H 0.997 -- 50 C 0.967 88 1 H 0.998 -- 51 C 0.968 89 1 H 0.994 -- 53 C 0.975 90 1 H 0.994 -- 53 C 0.977 91 1 H 0.999 -- 55 C 0.967 92 1 H 0.994 -- 56 C 0.918 93 7 N 2.972 -- 8 Mo 2.754 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.255 -1.076 -1.551 full: 0.328 -2.674 -2.240 8.906 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -29.152 17.051 27.329 43.566 -7.191 1.823 q+dip: -42.270 27.893 67.044 56.952 -16.679 -24.774 full: -43.617 28.840 64.821 55.819 -15.648 -21.204 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 753.1197657 center of mass at/Å : -4.1197790 -4.5218673 4.0106762 moments of inertia/u·Å² : 0.7862469E+04 0.1370459E+05 0.1879833E+05 rotational constants/cm⁻¹ : 0.2144064E-02 0.1230072E-02 0.8967624E-03 * 88 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4492850 2 6 C 3 6 C 1.5307912 3 6 C 4 7 N 1.4524024 4 7 N 5 6 C 1.4533535 5 6 C 6 6 C 1.5307974 6 6 C 7 7 N 1.4505600 1 7 N 8 42 Mo 1.9448471 7 7 N 8 42 Mo 1.9450820 8 42 Mo 9 7 N 1.9492918 (max) 9 7 N 10 6 C 1.4498048 4 7 N 11 6 C 1.4517344 10 6 C 11 6 C 1.5304400 10 6 C 12 1 H 1.0993176 10 6 C 13 1 H 1.1064236 11 6 C 14 1 H 1.0937451 11 6 C 15 1 H 1.1036697 6 6 C 16 1 H 1.0983302 6 6 C 17 1 H 1.1053947 5 6 C 18 1 H 1.0942491 5 6 C 19 1 H 1.1030746 2 6 C 20 1 H 1.0988903 2 6 C 21 1 H 1.1063313 3 6 C 22 1 H 1.0932598 3 6 C 23 1 H 1.1033680 1 7 N 25 6 C 1.4521909 24 6 C 25 6 C 1.5330917 27 6 C 28 6 C 1.3934503 28 6 C 29 6 C 1.3820556 29 6 C 30 6 C 1.3919884 31 6 C 32 17 Cl 1.8137334 30 6 C 33 6 C 1.3908148 27 6 C 34 6 C 1.3920377 33 6 C 34 6 C 1.3827980 7 7 N 36 6 C 1.4499716 35 6 C 36 6 C 1.5341563 38 6 C 39 6 C 1.3897551 39 6 C 40 6 C 1.3828897 40 6 C 41 6 C 1.3898475 42 6 C 43 17 Cl 1.8122483 41 6 C 44 6 C 1.3918761 38 6 C 45 6 C 1.3916484 44 6 C 45 6 C 1.3812658 9 7 N 47 6 C 1.4552598 46 6 C 47 6 C 1.5341210 49 6 C 50 6 C 1.3917765 50 6 C 51 6 C 1.3831048 51 6 C 52 6 C 1.3905457 53 6 C 54 17 Cl 1.8122122 52 6 C 55 6 C 1.3919289 49 6 C 56 6 C 1.3937193 55 6 C 56 6 C 1.3823605 24 6 C 57 1 H 1.0884164 24 6 C 58 1 H 1.0871028 24 6 C 59 1 H 1.0869675 25 6 C 60 1 H 1.0973843 26 6 C 61 1 H 1.0907722 26 6 C 62 1 H 1.0940262 28 6 C 63 1 H 1.0855682 29 6 C 64 1 H 1.0816008 31 6 C 65 1 H 1.0886270 31 6 C 66 1 H 1.0888755 33 6 C 67 1 H 1.0805386 34 6 C 68 1 H 1.0802806 (min) 35 6 C 69 1 H 1.0871346 35 6 C 70 1 H 1.0880464 35 6 C 71 1 H 1.0881277 36 6 C 72 1 H 1.0955915 37 6 C 73 1 H 1.0971121 37 6 C 74 1 H 1.0925269 39 6 C 75 1 H 1.0807914 40 6 C 76 1 H 1.0806315 42 6 C 77 1 H 1.0885955 42 6 C 78 1 H 1.0887562 44 6 C 79 1 H 1.0804414 45 6 C 80 1 H 1.0805786 46 6 C 81 1 H 1.0872657 46 6 C 82 1 H 1.0881651 46 6 C 83 1 H 1.0869913 47 6 C 84 1 H 1.0982301 48 6 C 85 1 H 1.0934417 48 6 C 86 1 H 1.0906120 50 6 C 87 1 H 1.0803807 51 6 C 88 1 H 1.0805861 53 6 C 89 1 H 1.0889218 53 6 C 90 1 H 1.0885234 55 6 C 91 1 H 1.0816830 56 6 C 92 1 H 1.0875205 8 42 Mo 93 7 N 1.7150629 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0907681 1.1064236 1.0802806 6 C 6 C 24 1.4244692 1.5341563 1.3812658 6 C 7 N 9 1.4516180 1.4552598 1.4492850 6 C 17 Cl 3 1.8127313 1.8137334 1.8122122 7 N 42 Mo 4 1.8885709 1.9492918 1.7150629 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -1.64 12.14 12.26 16.83 19.56 21.63 eigval : 26.71 28.94 35.58 40.02 40.15 44.47 eigval : 49.03 55.02 64.14 68.64 82.07 86.21 eigval : 96.62 102.84 107.03 120.28 127.67 130.63 eigval : 147.67 158.95 165.12 174.61 185.23 192.56 eigval : 198.75 204.78 214.16 217.27 233.32 238.40 eigval : 248.19 257.78 263.07 267.96 271.33 279.41 eigval : 288.47 291.23 299.57 314.31 318.64 341.41 eigval : 354.27 358.25 361.16 363.99 368.60 374.90 eigval : 376.44 378.80 381.50 385.11 385.95 401.98 eigval : 413.24 417.70 431.20 438.56 449.56 469.31 eigval : 480.60 498.78 519.01 537.81 542.36 551.53 eigval : 579.67 586.98 609.93 610.14 610.92 637.40 eigval : 640.78 649.89 659.39 664.82 678.70 710.79 eigval : 713.59 713.67 763.08 770.58 784.33 797.43 eigval : 816.04 816.88 826.42 837.63 842.11 856.30 eigval : 862.66 870.70 874.03 875.09 876.07 880.87 eigval : 885.97 887.86 897.86 899.04 899.62 906.24 eigval : 911.42 914.10 915.74 917.54 918.66 923.56 eigval : 925.86 930.56 933.72 969.17 972.86 983.52 eigval : 986.46 988.56 1019.42 1020.38 1020.54 1036.05 eigval : 1044.62 1046.95 1054.79 1058.52 1062.75 1072.54 eigval : 1077.00 1082.38 1087.47 1091.18 1095.36 1097.36 eigval : 1101.61 1103.75 1105.40 1109.15 1137.60 1140.11 eigval : 1142.54 1144.51 1145.49 1152.02 1163.08 1170.86 eigval : 1185.11 1192.97 1194.77 1195.60 1197.09 1198.35 eigval : 1203.31 1205.21 1207.11 1211.54 1215.00 1215.98 eigval : 1217.27 1222.33 1223.97 1246.66 1249.83 1251.46 eigval : 1254.32 1256.96 1259.48 1265.83 1267.75 1272.35 eigval : 1282.37 1285.07 1285.51 1296.58 1298.55 1299.64 eigval : 1313.12 1325.80 1327.33 1327.67 1328.09 1328.49 eigval : 1332.96 1336.13 1338.96 1343.46 1353.78 1357.83 eigval : 1397.96 1398.98 1399.37 1415.64 1416.49 1418.20 eigval : 1425.49 1428.14 1428.27 1456.57 1456.76 1459.89 eigval : 1460.84 1468.34 1469.13 1489.26 1489.90 1490.23 eigval : 1491.62 1492.37 1492.62 1493.58 1498.58 1498.68 eigval : 1506.28 1512.12 1512.62 1573.96 1574.12 1580.16 eigval : 1597.57 1598.38 1603.21 2773.25 2774.16 2787.55 eigval : 2832.84 2835.36 2841.86 2883.05 2886.24 2888.72 eigval : 2892.65 2893.38 2908.74 2925.65 2954.44 2954.80 eigval : 2961.13 2963.12 2963.44 2968.30 2983.60 2984.78 eigval : 2988.16 2989.50 2989.65 2994.43 2995.10 2996.33 eigval : 2999.37 3021.35 3021.74 3023.33 3023.48 3026.83 eigval : 3033.66 3035.52 3040.44 3041.24 3041.82 3062.11 eigval : 3063.43 3066.93 3072.11 3072.77 3073.23 3078.39 eigval : 3084.03 3084.75 3085.29 reduced masses (amu) 1: 23.97 2: 23.73 3: 19.79 4: 22.09 5: 21.31 6: 24.53 7: 26.97 8: 28.51 9: 26.11 10: 19.75 11: 23.72 12: 20.23 13: 21.19 14: 24.02 15: 22.16 16: 14.50 17: 21.07 18: 11.93 19: 18.33 20: 14.07 21: 13.36 22: 11.24 23: 19.77 24: 18.92 25: 11.40 26: 12.15 27: 16.81 28: 17.05 29: 15.73 30: 14.90 31: 17.09 32: 12.78 33: 12.41 34: 18.10 35: 19.64 36: 17.43 37: 16.37 38: 30.33 39: 4.94 40: 14.26 41: 8.17 42: 22.05 43: 17.10 44: 10.54 45: 8.51 46: 13.01 47: 13.48 48: 14.03 49: 10.68 50: 10.01 51: 15.63 52: 16.85 53: 14.89 54: 14.92 55: 12.75 56: 16.59 57: 10.81 58: 11.76 59: 13.66 60: 9.24 61: 12.72 62: 9.38 63: 11.06 64: 9.08 65: 9.02 66: 11.82 67: 9.12 68: 8.82 69: 11.78 70: 11.64 71: 10.28 72: 12.82 73: 10.89 74: 12.23 75: 10.56 76: 11.51 77: 10.98 78: 10.40 79: 10.50 80: 10.12 81: 11.16 82: 11.16 83: 11.13 84: 9.96 85: 10.68 86: 10.72 87: 13.41 88: 12.24 89: 13.05 90: 12.52 91: 11.84 92: 11.85 93: 9.78 94: 9.86 95: 10.06 96: 6.70 97: 6.62 98: 5.95 99: 6.81 100: 7.56 101: 7.85 102: 7.75 103: 7.41 104: 3.63 105: 7.38 106: 3.88 107: 4.43 108: 9.64 109: 8.51 110: 8.74 111: 5.50 112: 5.36 113: 5.39 114: 4.85 115: 4.18 116: 5.18 117: 5.04 118: 3.27 119: 4.64 120: 6.23 121: 4.32 122: 3.95 123: 3.88 124: 7.66 125: 7.60 126: 7.47 127: 8.50 128: 8.45 129: 8.69 130: 8.68 131: 8.68 132: 7.42 133: 6.91 134: 7.21 135: 23.51 136: 7.61 137: 6.74 138: 7.01 139: 7.90 140: 7.76 141: 7.61 142: 7.09 143: 7.55 144: 6.76 145: 6.39 146: 2.02 147: 3.01 148: 2.39 149: 7.41 150: 7.18 151: 3.93 152: 3.14 153: 2.75 154: 7.91 155: 7.42 156: 8.37 157: 4.61 158: 3.86 159: 2.55 160: 3.47 161: 2.33 162: 4.23 163: 3.83 164: 3.82 165: 4.50 166: 4.39 167: 4.93 168: 4.83 169: 5.35 170: 4.21 171: 4.04 172: 3.88 173: 6.63 174: 8.18 175: 6.82 176: 7.53 177: 7.55 178: 4.88 179: 4.56 180: 6.92 181: 3.36 182: 3.19 183: 3.18 184: 4.16 185: 4.03 186: 4.05 187: 4.33 188: 4.50 189: 7.27 190: 10.99 191: 6.77 192: 8.55 193: 7.34 194: 4.18 195: 4.06 196: 4.34 197: 4.28 198: 4.17 199: 3.16 200: 3.19 201: 3.14 202: 9.25 203: 9.31 204: 9.49 205: 2.26 206: 2.34 207: 2.24 208: 2.33 209: 2.32 210: 2.13 211: 1.94 212: 1.91 213: 1.91 214: 6.01 215: 6.98 216: 2.12 217: 4.74 218: 4.24 219: 4.21 220: 6.93 221: 1.65 222: 1.68 223: 1.73 224: 1.70 225: 1.76 226: 11.55 227: 11.55 228: 11.55 229: 11.49 230: 11.49 231: 11.52 232: 1.78 233: 1.77 234: 1.77 235: 1.72 236: 1.72 237: 1.71 238: 1.71 239: 1.65 240: 1.64 241: 1.69 242: 1.65 243: 1.75 244: 1.74 245: 1.73 246: 1.72 247: 1.73 248: 1.71 249: 1.72 250: 1.71 251: 1.75 252: 1.75 253: 1.51 254: 1.58 255: 1.48 256: 1.82 257: 2.01 258: 2.03 259: 1.93 260: 1.81 261: 1.82 262: 1.88 263: 1.86 264: 1.74 265: 1.95 266: 1.95 267: 1.34 268: 1.50 269: 1.38 270: 1.83 271: 1.84 272: 1.78 273: 1.78 274: 1.78 275: 1.78 276: 1.88 277: 1.88 278: 1.89 279: 1.88 IR intensities (km·mol⁻¹) 1: 0.06 2: 0.19 3: 0.13 4: 0.22 5: 0.33 6: 0.16 7: 0.22 8: 0.05 9: 0.07 10: 0.91 11: 0.57 12: 1.64 13: 3.90 14: 0.53 15: 2.68 16: 0.57 17: 1.17 18: 0.34 19: 0.58 20: 0.81 21: 0.12 22: 0.24 23: 1.65 24: 1.01 25: 0.21 26: 0.73 27: 1.48 28: 2.01 29: 1.50 30: 0.81 31: 1.07 32: 1.70 33: 10.34 34: 5.79 35: 1.61 36: 0.27 37: 1.17 38: 0.09 39: 1.21 40: 2.74 41: 2.43 42: 15.42 43: 6.61 44: 11.65 45: 5.58 46: 12.65 47: 13.87 48: 5.07 49: 13.96 50: 9.30 51: 13.05 52: 14.56 53: 10.22 54: 8.99 55: 7.28 56: 16.75 57: 3.20 58: 22.47 59: 18.86 60: 2.41 61: 11.32 62: 1.99 63: 9.28 64: 0.16 65: 0.40 66: 23.87 67: 9.11 68: 7.21 69: 11.70 70: 10.25 71: 4.00 72: 20.39 73: 22.07 74: 14.04 75: 10.47 76: 12.90 77: 38.50 78: 11.09 79: 6.38 80: 12.33 81: 0.18 82: 0.07 83: 0.08 84: 9.85 85: 2.68 86: 3.88 87: 10.10 88: 8.64 89: 18.63 90: 3.72 91: 5.64 92: 0.79 93: 9.94 94: 14.92 95: 6.88 96: 8.15 97: 4.58 98: 14.06 99: 12.55 100: 32.28 101: 26.64 102: 19.94 103: 15.78 104: 1.30 105: 1.20 106: 0.70 107: 1.05 108: 4.92 109: 5.50 110: 7.54 111: 4.10 112: 4.34 113: 5.16 114: 8.69 115: 2.08 116: 4.93 117: 5.47 118: 1.18 119: 4.11 120: 1.14 121: 0.90 122: 0.63 123: 0.25 124: 9.36 125: 7.01 126: 24.84 127: 67.20 128: 88.22 129: 0.84 130: 1.35 131: 2.13 132: 6.14 133: 16.30 134: 14.87 135: 45.78 136: 4.78 137: 9.63 138: 7.09 139: 39.89 140:114.39 141:139.54 142: 6.60 143: 16.12 144: 0.58 145: 7.20 146: 3.56 147: 4.12 148: 1.61 149: 43.40 150: 68.03 151: 8.42 152: 9.00 153: 5.83 154: 89.90 155: 7.97 156: 45.68 157: 59.38 158: 40.78 159: 27.00 160: 16.57 161: 0.55 162: 47.04 163: 3.77 164: 22.06 165: 21.90 166: 31.33 167: 18.03 168: 4.48 169: 17.61 170: 1.92 171: 3.26 172: 29.36 173: 81.91 174: 56.09 175: 0.72 176: 3.30 177: 11.94 178: 4.49 179: 4.35 180: 39.36 181: 2.13 182: 0.23 183: 1.02 184: 39.88 185: 40.92 186: 4.64 187: 14.01 188: 1.59 189: 1.33 190: 2.66 191: 2.73 192: 2.01 193: 9.70 194: 14.60 195: 22.25 196: 2.56 197: 7.45 198: 7.00 199: 2.19 200: 3.22 201: 5.62 202: 0.87 203: 0.64 204: 0.52 205: 1.30 206: 1.17 207: 0.34 208: 2.93 209: 2.56 210: 1.53 211: 1.21 212: 2.40 213: 0.95 214: 5.10 215: 3.57 216: 3.31 217: 5.17 218: 7.66 219: 7.17 220: 11.69 221: 2.92 222: 2.35 223: 3.67 224: 6.60 225: 7.93 226: 0.56 227: 0.25 228: 0.08 229: 33.10 230: 37.24 231: 34.49 232: 97.61 233:108.60 234: 91.77 235: 28.83 236: 35.38 237:175.59 238: 21.71 239:139.01 240: 44.63 241:121.15 242: 68.66 243: 46.46 244: 16.87 245: 38.15 246: 15.65 247: 19.79 248: 47.33 249: 45.29 250: 35.53 251: 75.05 252: 71.93 253: 14.60 254: 8.74 255: 6.39 256: 32.28 257: 7.70 258: 6.12 259: 6.30 260: 21.31 261: 40.68 262: 47.52 263: 57.95 264: 37.16 265: 34.25 266: 32.93 267: 54.74 268: 45.71 269: 31.45 270: 55.39 271: 62.33 272: 20.19 273: 25.46 274: 26.02 275: 25.47 276:111.82 277: 54.72 278: 14.04 279: 46.83 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: 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142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 1.6437188235262494 ................................................... : SETUP : :.................................................: : # frequencies 273 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 1.64 -3.45824 ( 0.00%) -2.06801 (100.00%) -2.06801 2 12.14 -2.27342 ( 0.35%) -1.47576 ( 99.65%) -1.47852 3 12.26 -2.26770 ( 0.36%) -1.47290 ( 99.64%) -1.47576 4 16.83 -2.08033 ( 1.27%) -1.37918 ( 98.73%) -1.38805 5 19.56 -1.99109 ( 2.29%) -1.33453 ( 97.71%) -1.34956 6 21.63 -1.93147 ( 3.39%) -1.30470 ( 96.61%) -1.32593 7 26.71 -1.80669 ( 7.53%) -1.24224 ( 92.47%) -1.28477 8 28.94 -1.75935 ( 10.09%) -1.21854 ( 89.91%) -1.27310 9 35.58 -1.63713 ( 20.41%) -1.15731 ( 79.59%) -1.25526 10 40.02 -1.56766 ( 29.11%) -1.12248 ( 70.89%) -1.25205 11 40.15 -1.56578 ( 29.37%) -1.12154 ( 70.63%) -1.25200 12 44.47 -1.50541 ( 38.49%) -1.09125 ( 61.51%) -1.25068 13 49.03 -1.44783 ( 48.05%) -1.06233 ( 51.95%) -1.24755 14 55.02 -1.37990 ( 59.46%) -1.02819 ( 40.54%) -1.23730 15 64.14 -1.28967 ( 73.03%) -0.98277 ( 26.97%) -1.20690 16 68.64 -1.24985 ( 78.03%) -0.96269 ( 21.97%) -1.18676 17 82.07 -1.14513 ( 87.89%) -0.90975 ( 12.11%) -1.11663 18 86.21 -1.11639 ( 89.83%) -0.89518 ( 10.17%) -1.09390 19 96.62 -1.04988 ( 93.31%) -0.86139 ( 6.69%) -1.03727 20 102.84 -1.01361 ( 94.71%) -0.84290 ( 5.29%) -1.00458 21 107.03 -0.99046 ( 95.45%) -0.83107 ( 4.55%) -0.98322 22 120.28 -0.92304 ( 97.10%) -0.79651 ( 2.90%) -0.91937 23 127.67 -0.88873 ( 97.70%) -0.77884 ( 2.30%) -0.88620 24 130.63 -0.87560 ( 97.90%) -0.77206 ( 2.10%) -0.87342 25 147.67 -0.80561 ( 98.70%) -0.73573 ( 1.30%) -0.80470 26 158.95 -0.76395 ( 99.03%) -0.71393 ( 0.97%) -0.76347 27 165.12 -0.74249 ( 99.17%) -0.70264 ( 0.83%) -0.74215 28 174.61 -0.71118 ( 99.33%) -0.68609 ( 0.67%) -0.71101 29 185.23 -0.67831 ( 99.47%) -0.66860 ( 0.53%) -0.67826 30 192.56 -0.65685 ( 99.55%) -0.65711 ( 0.45%) -0.65685 31 198.75 -0.63943 ( 99.60%) -0.64773 ( 0.40%) -0.63946 32 204.78 -0.62306 ( 99.65%) -0.63888 ( 0.35%) -0.62311 33 214.16 -0.59867 ( 99.70%) -0.62561 ( 0.30%) -0.59875 34 217.27 -0.59086 ( 99.72%) -0.62134 ( 0.28%) -0.59095 35 233.32 -0.55255 ( 99.79%) -0.60023 ( 0.21%) -0.55266 36 238.40 -0.54108 ( 99.81%) -0.59384 ( 0.19%) -0.54118 37 248.19 -0.51980 ( 99.84%) -0.58192 ( 0.16%) -0.51990 38 257.78 -0.49993 ( 99.86%) -0.57069 ( 0.14%) -0.50003 39 263.07 -0.48935 ( 99.87%) -0.56467 ( 0.13%) -0.48945 40 267.96 -0.47982 ( 99.88%) -0.55921 ( 0.12%) -0.47991 41 271.33 -0.47339 ( 99.88%) -0.55552 ( 0.12%) -0.47348 42 279.41 -0.45833 ( 99.90%) -0.54681 ( 0.10%) -0.45842 43 288.47 -0.44213 ( 99.91%) -0.53737 ( 0.09%) -0.44222 44 291.23 -0.43732 ( 99.91%) -0.53454 ( 0.09%) -0.43741 45 299.57 -0.42317 ( 99.92%) -0.52618 ( 0.08%) -0.42325 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.317E+25 27750.984 160.973 179.136 ROT 0.109E+09 888.752 2.981 39.754 INT 0.344E+33 28639.737 163.954 218.889 TR 0.200E+29 1481.254 4.968 45.716 TOT 30120.9907 168.9217 264.6049 1107.1068 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.480009E-01 0.808910E+00 0.125722E+00 0.683188E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.377317390344 Eh :: ::.................................................:: :: total energy -132.060505011166 Eh :: :: zero point energy 0.760909083251 Eh :: :: G(RRHO) w/o ZPVE -0.077721462430 Eh :: :: G(RRHO) contrib. 0.683187620822 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.060505011166 Eh | | TOTAL ENTHALPY -131.251595073864 Eh | | TOTAL FREE ENERGY -131.377317390344 Eh | | GRADIENT NORM 0.000193139338 Eh/α | | HOMO-LUMO GAP 0.856183187558 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:03.821 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.941 sec * cpu-time: 0 d, 0 h, 3 min, 44.713 sec * ratio c/w: 7.765 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.076 sec * cpu-time: 0 d, 0 h, 0 min, 0.608 sec * ratio c/w: 7.987 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.108 sec * cpu-time: 0 d, 0 h, 0 min, 40.815 sec * ratio c/w: 7.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.488 sec * cpu-time: 0 d, 0 h, 3 min, 1.584 sec * ratio c/w: 7.731 speedup