----------------------------------------------------------- | ===================== | | 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 09:49:59.043 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121112111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 116 7 fragment masses (1/2) : 692.98 20.05 CMA distance (Bohr) : 4.114 constraining FC (au) : 0.0500 ######################################################################## [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 264 : : # atomic orbitals 263 : : # shells 169 : : # electrons 264 : : 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 -141.6671155 -0.141667E+03 0.107E-04 2.53 0.0 T 2 -141.6671155 0.398245E-09 0.166E-04 2.53 54.3 T 3 -141.6671155 -0.831790E-09 0.501E-05 2.53 180.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6957950 -18.9335 ... ... ... ... 127 2.0000 -0.4116538 -11.2017 128 2.0000 -0.4086775 -11.1207 129 2.0000 -0.3722320 -10.1289 130 2.0000 -0.3660420 -9.9605 131 2.0000 -0.3517840 -9.5725 132 1.0000 -0.3180136 -8.6536 133 1.0000 -0.3119298 -8.4880 (HOMO) 134 -0.2189187 -5.9571 (LUMO) 135 -0.2025139 -5.5107 136 -0.1545400 -4.2052 137 -0.0950129 -2.5854 138 -0.0643412 -1.7508 ... ... ... 263 2.0577350 55.9938 ------------------------------------------------------------- HL-Gap 0.0930110 Eh 2.5310 eV Fermi-level -0.3001619 Eh -8.1678 eV transition dipole moment (au) for excitation: 132 133 X Y Z 0.2051 -0.0173 0.0104 total (au/Debye): 0.206 0.524 dE (eV) : 0.166 oscillator strength : 0.24366E-03 SCC (total) 0 d, 0 h, 0 min, 0.235 sec SCC setup ... 0 min, 0.005 sec ( 1.991%) Dispersion ... 0 min, 0.004 sec ( 1.784%) classical contributions ... 0 min, 0.001 sec ( 0.297%) integral evaluation ... 0 min, 0.016 sec ( 6.976%) iterations ... 0 min, 0.051 sec ( 21.556%) molecular gradient ... 0 min, 0.100 sec ( 42.482%) printout ... 0 min, 0.059 sec ( 24.897%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.888552415350 Eh :: :: total w/o Gsasa/hb -139.850837134792 Eh :: :: gradient norm 0.085650237577 Eh/a0 :: :: HOMO-LUMO gap 2.530958854232 eV :: ::.................................................:: :: SCC energy -141.667115494527 Eh :: :: -> isotropic ES 0.122635886582 Eh :: :: -> anisotropic ES 0.028916502004 Eh :: :: -> anisotropic XC 0.080921370082 Eh :: :: -> dispersion -0.148362074769 Eh :: :: -> Gsolv -0.081189125735 Eh :: :: -> Gelec -0.043473845176 Eh :: :: -> Gsasa -0.042239160430 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.769630748444 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999991578717 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 369 : : ANC micro-cycles 20 : : degrees of freedom 363 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1715280083910238E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011731 0.011732 0.011767 0.011858 0.011940 0.011988 0.012085 0.012177 0.012304 0.012322 0.012382 Highest eigenvalues 1.313811 1.337877 1.347569 1.350321 1.354555 1.362765 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -141.6671155 -0.141667E+03 0.414E-05 2.53 0.0 T 2 -141.6671155 0.484874E-10 0.400E-05 2.53 225.6 T 3 -141.6671155 -0.116671E-09 0.259E-05 2.53 347.8 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.099 sec * total energy : -139.8885524 Eh change -0.2609113E-10 Eh gradient norm : 0.0856501 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3239136 α lambda -0.1570718E-01 maximum displ.: 0.1102749 α in ANC's #150, #87, #231, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -141.7495772 -0.141750E+03 0.176E-01 2.60 0.0 T 2 -141.7496541 -0.768994E-04 0.149E-01 2.61 1.0 T 3 -141.7497268 -0.726933E-04 0.139E-01 2.60 1.0 T 4 -141.7497479 -0.210136E-04 0.303E-02 2.60 1.0 T 5 -141.7498332 -0.853698E-04 0.157E-02 2.60 1.0 T 6 -141.7498460 -0.127867E-04 0.112E-02 2.60 1.0 T 7 -141.7498464 -0.353063E-06 0.508E-03 2.60 1.8 T 8 -141.7498467 -0.310091E-06 0.180E-03 2.60 5.0 T 9 -141.7498467 -0.637365E-07 0.938E-04 2.60 9.6 T 10 -141.7498467 -0.126445E-08 0.460E-04 2.60 19.6 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.099 sec * total energy : -139.8987663 Eh change -0.1021386E-01 Eh gradient norm : 0.0336327 Eh/α predicted -0.8678752E-02 ( -15.03%) displ. norm : 0.2971412 α lambda -0.4036163E-02 maximum displ.: 0.1097563 α in ANC's #87, #38, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -141.7929851 -0.141793E+03 0.747E-02 2.59 0.0 T 2 -141.7930208 -0.356868E-04 0.604E-02 2.58 1.0 T 3 -141.7930613 -0.405043E-04 0.499E-02 2.59 1.0 T 4 -141.7930620 -0.780668E-06 0.230E-02 2.58 1.0 T 5 -141.7930717 -0.961291E-05 0.934E-03 2.58 1.0 T 6 -141.7930773 -0.567908E-05 0.316E-03 2.58 2.9 T 7 -141.7930774 -0.475980E-07 0.177E-03 2.58 5.1 T 8 -141.7930774 -0.535142E-07 0.690E-04 2.58 13.1 T 9 -141.7930774 -0.916427E-08 0.664E-04 2.58 13.6 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.099 sec * total energy : -139.9010904 Eh change -0.2324123E-02 Eh gradient norm : 0.0086799 Eh/α predicted -0.2203557E-02 ( -5.19%) displ. norm : 0.1944096 α lambda -0.6823299E-03 maximum displ.: 0.0648778 α in ANC's #43, #13, #36, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -141.7959409 -0.141796E+03 0.360E-02 2.58 0.0 T 2 -141.7959333 0.758375E-05 0.515E-02 2.57 1.0 T 3 -141.7959516 -0.182898E-04 0.156E-02 2.57 1.0 T 4 -141.7959474 0.422891E-05 0.104E-02 2.57 1.0 T 5 -141.7959520 -0.466940E-05 0.386E-03 2.57 2.3 T 6 -141.7959523 -0.236139E-06 0.167E-03 2.57 5.4 T 7 -141.7959524 -0.115054E-06 0.581E-04 2.57 15.5 T 8 -141.7959524 -0.360833E-08 0.434E-04 2.57 20.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.099 sec * total energy : -139.9016030 Eh change -0.5126255E-03 Eh gradient norm : 0.0054132 Eh/α predicted -0.3541107E-03 ( -30.92%) displ. norm : 0.3314488 α lambda -0.7029242E-03 maximum displ.: 0.1132736 α in ANC's #43, #13, #22, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -141.7927081 -0.141793E+03 0.531E-02 2.55 0.0 T 2 -141.7926779 0.301164E-04 0.849E-02 2.54 1.0 T 3 -141.7927349 -0.569432E-04 0.183E-02 2.54 1.0 T 4 -141.7927262 0.864238E-05 0.147E-02 2.54 1.0 T 5 -141.7927361 -0.987241E-05 0.478E-03 2.54 1.9 T 6 -141.7927363 -0.214487E-06 0.269E-03 2.54 3.3 T 7 -141.7927366 -0.226007E-06 0.615E-04 2.54 14.7 T 8 -141.7927366 -0.608964E-08 0.449E-04 2.54 20.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.099 sec * total energy : -139.9020915 Eh change -0.4885219E-03 Eh gradient norm : 0.0063679 Eh/α predicted -0.3900819E-03 ( -20.15%) displ. norm : 0.3005756 α lambda -0.3952863E-03 maximum displ.: 0.0960774 α in ANC's #13, #22, #43, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -141.7900439 -0.141790E+03 0.399E-02 2.53 0.0 T 2 -141.7900252 0.187402E-04 0.682E-02 2.52 1.0 T 3 -141.7900546 -0.294402E-04 0.131E-02 2.52 1.0 T 4 -141.7900500 0.457230E-05 0.107E-02 2.52 1.0 T 5 -141.7900551 -0.510614E-05 0.322E-03 2.52 2.8 T 6 -141.7900551 0.525631E-07 0.178E-03 2.52 5.1 T 7 -141.7900552 -0.137833E-06 0.340E-04 2.52 26.5 T 8 -141.7900552 0.384262E-09 0.517E-04 2.52 17.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.099 sec * total energy : -139.9023837 Eh change -0.2921661E-03 Eh gradient norm : 0.0066340 Eh/α predicted -0.2155083E-03 ( -26.24%) displ. norm : 0.3215766 α lambda -0.3459419E-03 maximum displ.: 0.1171750 α in ANC's #15, #13, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -141.7893807 -0.141789E+03 0.342E-02 2.51 0.0 T 2 -141.7893688 0.119563E-04 0.550E-02 2.50 1.0 T 3 -141.7893867 -0.179670E-04 0.130E-02 2.51 1.0 T 4 -141.7893845 0.220839E-05 0.861E-03 2.51 1.0 T 5 -141.7893871 -0.253948E-05 0.254E-03 2.51 3.6 T 6 -141.7893870 0.502020E-07 0.148E-03 2.51 6.1 T 7 -141.7893871 -0.941459E-07 0.360E-04 2.51 25.1 T 8 -141.7893871 -0.141478E-08 0.487E-04 2.51 18.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.099 sec * total energy : -139.9026368 Eh change -0.2531250E-03 Eh gradient norm : 0.0048607 Eh/α predicted -0.1908598E-03 ( -24.60%) displ. norm : 0.2934228 α lambda -0.2570819E-03 maximum displ.: 0.1215350 α in ANC's #15, #6, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -141.7911836 -0.141791E+03 0.238E-02 2.50 0.0 T 2 -141.7911801 0.348764E-05 0.329E-02 2.50 1.0 T 3 -141.7911859 -0.580220E-05 0.115E-02 2.50 1.0 T 4 -141.7911858 0.102170E-06 0.505E-03 2.50 1.8 T 5 -141.7911861 -0.330385E-06 0.262E-03 2.50 3.4 T 6 -141.7911862 -0.469556E-07 0.661E-04 2.50 13.6 T 7 -141.7911862 -0.119192E-08 0.457E-04 2.50 19.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.099 sec * total energy : -139.9028219 Eh change -0.1850798E-03 Eh gradient norm : 0.0030307 Eh/α predicted -0.1396085E-03 ( -24.57%) displ. norm : 0.2593609 α lambda -0.1709819E-03 maximum displ.: 0.1117002 α in ANC's #15, #6, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -141.7933435 -0.141793E+03 0.178E-02 2.49 0.0 T 2 -141.7933434 0.183272E-06 0.179E-02 2.49 1.0 T 3 -141.7933442 -0.842570E-06 0.124E-02 2.49 1.0 T 4 -141.7933444 -0.159019E-06 0.340E-03 2.49 2.6 T 5 -141.7933446 -0.268735E-06 0.122E-03 2.49 7.4 T 6 -141.7933446 -0.507362E-08 0.782E-04 2.49 11.5 T 7 -141.7933446 -0.181475E-08 0.310E-04 2.49 29.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.099 sec * total energy : -139.9029456 Eh change -0.1236459E-03 Eh gradient norm : 0.0030065 Eh/α predicted -0.9124244E-04 ( -26.21%) displ. norm : 0.2311585 α lambda -0.1218922E-03 maximum displ.: 0.1051576 α in ANC's #6, #15, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -141.7947377 -0.141795E+03 0.172E-02 2.49 0.0 T 2 -141.7947375 0.176390E-06 0.194E-02 2.49 1.0 T 3 -141.7947387 -0.120583E-05 0.103E-02 2.49 1.0 T 4 -141.7947387 0.104498E-07 0.402E-03 2.49 2.2 T 5 -141.7947390 -0.234295E-06 0.173E-03 2.49 5.2 T 6 -141.7947390 -0.250009E-07 0.567E-04 2.49 15.9 T 7 -141.7947390 0.145971E-08 0.458E-04 2.49 19.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.099 sec * total energy : -139.9030325 Eh change -0.8693515E-04 Eh gradient norm : 0.0030347 Eh/α predicted -0.6420404E-04 ( -26.15%) displ. norm : 0.1869128 α lambda -0.8108734E-04 maximum displ.: 0.0953978 α in ANC's #6, #15, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -141.7949342 -0.141795E+03 0.165E-02 2.47 0.0 T 2 -141.7949330 0.123017E-05 0.241E-02 2.47 1.0 T 3 -141.7949358 -0.279197E-05 0.735E-03 2.47 1.2 T 4 -141.7949356 0.120752E-06 0.401E-03 2.47 2.2 T 5 -141.7949358 -0.210546E-06 0.233E-03 2.47 3.9 T 6 -141.7949359 -0.516251E-07 0.514E-04 2.47 17.5 T 7 -141.7949359 0.118936E-08 0.451E-04 2.47 20.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.099 sec * total energy : -139.9030897 Eh change -0.5718541E-04 Eh gradient norm : 0.0022169 Eh/α predicted -0.4196066E-04 ( -26.62%) displ. norm : 0.1259065 α lambda -0.4854905E-04 maximum displ.: 0.0700339 α in ANC's #6, #11, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -141.7944258 -0.141794E+03 0.116E-02 2.46 0.0 T 2 -141.7944253 0.525380E-06 0.159E-02 2.46 1.0 T 3 -141.7944269 -0.160947E-05 0.545E-03 2.46 1.7 T 4 -141.7944269 0.259895E-07 0.301E-03 2.46 3.0 T 5 -141.7944269 -0.983358E-07 0.189E-03 2.46 4.8 T 6 -141.7944270 -0.453062E-07 0.415E-04 2.46 21.7 T 7 -141.7944270 0.504485E-09 0.340E-04 2.46 26.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.099 sec * total energy : -139.9031249 Eh change -0.3521044E-04 Eh gradient norm : 0.0013628 Eh/α predicted -0.2466242E-04 ( -29.96%) displ. norm : 0.1525779 α lambda -0.3420133E-04 maximum displ.: 0.0884275 α in ANC's #6, #11, #22, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -141.7932985 -0.141793E+03 0.128E-02 2.45 0.0 T 2 -141.7932984 0.886173E-07 0.142E-02 2.45 1.0 T 3 -141.7932997 -0.133010E-05 0.700E-03 2.45 1.3 T 4 -141.7932998 -0.171453E-07 0.390E-03 2.45 2.3 T 5 -141.7932999 -0.161330E-06 0.199E-03 2.45 4.5 T 6 -141.7933000 -0.677602E-07 0.458E-04 2.45 19.7 T 7 -141.7933000 0.197522E-08 0.377E-04 2.45 23.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.099 sec * total energy : -139.9031561 Eh change -0.3121087E-04 Eh gradient norm : 0.0018001 Eh/α predicted -0.1728909E-04 ( -44.61%) displ. norm : 0.0803472 α lambda -0.1747890E-04 maximum displ.: 0.0491423 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -141.7932093 -0.141793E+03 0.783E-03 2.44 0.0 T 2 -141.7932091 0.237556E-06 0.125E-02 2.44 1.0 T 3 -141.7932096 -0.542664E-06 0.280E-03 2.44 3.2 T 4 -141.7932096 0.225040E-07 0.200E-03 2.44 4.5 T 5 -141.7932097 -0.474226E-07 0.776E-04 2.44 11.6 T 6 -141.7932097 -0.321691E-08 0.196E-04 2.44 46.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.099 sec * total energy : -139.9031775 Eh change -0.2136849E-04 Eh gradient norm : 0.0013503 Eh/α predicted -0.8765530E-05 ( -58.98%) displ. norm : 0.1420698 α lambda -0.2588425E-04 maximum displ.: 0.0844296 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -141.7937342 -0.141794E+03 0.113E-02 2.43 0.0 T 2 -141.7937339 0.313640E-06 0.154E-02 2.43 1.0 T 3 -141.7937348 -0.887089E-06 0.517E-03 2.43 1.7 T 4 -141.7937347 0.703461E-07 0.295E-03 2.43 3.1 T 5 -141.7937348 -0.130068E-06 0.975E-04 2.43 9.3 T 6 -141.7937348 -0.153117E-07 0.381E-04 2.43 23.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032046 Eh change -0.2715570E-04 Eh gradient norm : 0.0008160 Eh/α predicted -0.1306101E-04 ( -51.90%) displ. norm : 0.1445386 α lambda -0.1629309E-04 maximum displ.: 0.0892378 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -141.7935940 -0.141794E+03 0.121E-02 2.43 0.0 T 2 -141.7935932 0.747103E-06 0.196E-02 2.43 1.0 T 3 -141.7935945 -0.130658E-05 0.443E-03 2.43 2.0 T 4 -141.7935944 0.790473E-07 0.293E-03 2.43 3.1 T 5 -141.7935946 -0.119045E-06 0.113E-03 2.43 8.0 T 6 -141.7935946 -0.886237E-08 0.249E-04 2.43 36.2 T 7 -141.7935946 0.420982E-09 0.200E-04 2.43 45.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032218 Eh change -0.1715255E-04 Eh gradient norm : 0.0011484 Eh/α predicted -0.8224458E-05 ( -52.05%) displ. norm : 0.1688193 α lambda -0.1647835E-04 maximum displ.: 0.1030856 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -141.7940415 -0.141794E+03 0.103E-02 2.42 0.0 T 2 -141.7940413 0.209162E-06 0.116E-02 2.42 1.0 T 3 -141.7940416 -0.355153E-06 0.598E-03 2.42 1.5 T 4 -141.7940416 -0.274085E-07 0.218E-03 2.42 4.1 T 5 -141.7940417 -0.425436E-07 0.922E-04 2.42 9.8 T 6 -141.7940417 -0.628017E-08 0.188E-04 2.42 48.1 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032394 Eh change -0.1760849E-04 Eh gradient norm : 0.0010856 Eh/α predicted -0.8344359E-05 ( -52.61%) displ. norm : 0.2009347 α lambda -0.1694965E-04 maximum displ.: 0.1201009 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -141.7937180 -0.141794E+03 0.116E-02 2.42 0.0 T 2 -141.7937177 0.297738E-06 0.126E-02 2.42 1.0 T 3 -141.7937181 -0.440000E-06 0.679E-03 2.42 1.3 T 4 -141.7937181 -0.338454E-08 0.168E-03 2.42 5.4 T 5 -141.7937182 -0.894147E-07 0.610E-04 2.42 14.8 T 6 -141.7937182 -0.350980E-09 0.288E-04 2.42 31.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032563 Eh change -0.1694270E-04 Eh gradient norm : 0.0010161 Eh/α predicted -0.8629073E-05 ( -49.07%) displ. norm : 0.1976720 α lambda -0.1513649E-04 maximum displ.: 0.1153028 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -141.7941565 -0.141794E+03 0.118E-02 2.42 0.0 T 2 -141.7941564 0.131855E-06 0.116E-02 2.42 1.0 T 3 -141.7941567 -0.298780E-06 0.784E-03 2.42 1.1 T 4 -141.7941568 -0.146276E-06 0.179E-03 2.42 5.0 T 5 -141.7941568 -0.317164E-07 0.109E-03 2.42 8.2 T 6 -141.7941569 -0.762549E-08 0.242E-04 2.42 37.2 T 7 -141.7941569 0.112607E-09 0.195E-04 2.42 46.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032673 Eh change -0.1095475E-04 Eh gradient norm : 0.0010688 Eh/α predicted -0.7701547E-05 ( -29.70%) displ. norm : 0.0794866 α lambda -0.8016118E-05 maximum displ.: 0.0388779 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -141.7938329 -0.141794E+03 0.561E-03 2.42 0.0 T 2 -141.7938329 0.273907E-07 0.577E-03 2.42 1.6 T 3 -141.7938330 -0.110462E-06 0.361E-03 2.42 2.5 T 4 -141.7938330 -0.869247E-08 0.123E-03 2.42 7.3 T 5 -141.7938330 -0.342327E-07 0.465E-04 2.42 19.4 T 6 -141.7938330 -0.130319E-08 0.145E-04 2.42 62.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032761 Eh change -0.8804219E-05 Eh gradient norm : 0.0005520 Eh/α predicted -0.4023198E-05 ( -54.30%) displ. norm : 0.1087069 α lambda -0.9790135E-05 maximum displ.: 0.0436108 α in ANC's #2, #6, #4, ... * RMSD in coord.: 0.2587497 α energy gain -0.1472367E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9781238412962811E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010019 0.010041 0.010106 0.010201 0.010237 0.010349 0.010490 0.010581 0.010614 0.010646 0.010911 Highest eigenvalues 1.311165 1.414793 1.422518 1.434911 1.438108 1.448148 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -141.7938393 -0.141794E+03 0.748E-03 2.43 0.0 T 2 -141.7938392 0.887212E-07 0.700E-03 2.43 1.3 T 3 -141.7938394 -0.147523E-06 0.533E-03 2.43 1.7 T 4 -141.7938394 -0.710976E-07 0.157E-03 2.43 5.7 T 5 -141.7938395 -0.567312E-07 0.665E-04 2.43 13.6 T 6 -141.7938395 -0.477434E-08 0.162E-04 2.43 55.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032866 Eh change -0.1052333E-04 Eh gradient norm : 0.0007383 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0239648 α lambda -0.4385725E-05 maximum displ.: 0.0096530 α in ANC's #8, #1, #15, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -141.7940334 -0.141794E+03 0.385E-03 2.43 0.0 T 2 -141.7940333 0.530213E-07 0.575E-03 2.43 1.6 T 3 -141.7940334 -0.145317E-06 0.168E-03 2.43 5.4 T 4 -141.7940334 0.250226E-07 0.796E-04 2.43 11.3 T 5 -141.7940334 -0.285353E-07 0.474E-04 2.43 19.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.099 sec * total energy : -139.9032912 Eh change -0.4584701E-05 Eh gradient norm : 0.0003833 Eh/α predicted -0.2202271E-05 ( -51.96%) displ. norm : 0.0616615 α lambda -0.6870912E-05 maximum displ.: 0.0265350 α in ANC's #8, #1, #15, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 22 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0147388 Eh -9.2487 kcal/mol total RMSD : 0.2586586 a0 0.1369 Å total power (kW/mol): -1.7589395 (step) -6.8639 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.638 sec optimizer setup ... 0 min, 0.001 sec ( 0.020%) model hessian ... 0 min, 0.555 sec ( 9.850%) ANC generation ... 0 min, 0.033 sec ( 0.585%) coordinate transformation ... 0 min, 0.010 sec ( 0.172%) single point calculation ... 0 min, 4.776 sec ( 84.707%) optimization log ... 0 min, 0.245 sec ( 4.337%) hessian update ... 0 min, 0.002 sec ( 0.044%) rational function ... 0 min, 0.009 sec ( 0.166%) ================ final structure: ================ 123 xtb: 6.5.1 (b24c23e) N -3.21577250559199 -3.13370758900312 2.19384655353690 C -3.66695524024233 -3.76182737969967 0.95780569712582 C -3.29606779140108 -5.23850876983112 0.97823147382378 N -3.76185857986544 -5.81318471920518 2.24197266878844 C -5.16815150889598 -6.21780186012487 2.16348209025893 C -5.76709769426265 -6.08313267613217 3.56262331656008 N -5.51486622365869 -4.73572011899726 4.05028983453141 Mo -3.63578063354661 -4.24166477200197 3.79084083979415 N -2.42604556553046 -5.61083500364937 4.57686843891983 C -1.78536339481656 -6.34860597913883 3.50710939962123 C -2.89819035084278 -6.93642784637229 2.63444282305048 H -1.12493500113381 -7.14232786901128 3.86329161195704 H -1.16703160417606 -5.67186645324480 2.90021785020062 H -3.47461504744304 -7.64169129914094 3.23729971368945 H -2.50880258179922 -7.46387639484458 1.75573852600085 H -6.83244690860000 -6.31992783357851 3.51109379150307 H -5.30519395412440 -6.82062831222512 4.23757444395269 H -5.69373275599345 -5.52762856548151 1.49829845481577 H -5.27104437465516 -7.23670633500667 1.76916298316862 H -3.20803498269864 -3.31622588816924 0.07183482205167 H -4.75526070253784 -3.64946892515513 0.83825903184358 H -2.20585368768773 -5.31351667177283 0.94140690812773 H -3.71528750407155 -5.77504172562295 0.11736250916954 C -3.46311953953522 -0.92166643003219 1.09712036614005 C -2.56069287475532 -1.85009158897657 1.93931522533699 C -2.29037351949905 -1.10993792705076 3.25221488537459 C -1.20349446909925 -2.03910532456869 1.20774927974983 C -0.18965381108466 -2.83683325142090 2.02668490716349 C 0.97448367658415 -3.39427097871673 1.19801966744495 C 0.58013279642647 -4.57719005473460 0.31439165936730 C 1.71553322190320 -4.92678238802730 -0.65618173739056 C 3.09195865975446 -4.68254591814696 -0.02378254085019 C 3.02399889889131 -4.88894338995753 1.48539339189721 C 2.11599603752186 -3.83454336055190 2.13137627134523 C -6.31792002424193 -2.69726754727809 5.14699416633157 C -6.70783567480080 -4.05022837768859 4.53908790082915 C -7.39394244836118 -4.86912958452901 5.65389274272462 C -7.74198089725484 -3.79193251001708 3.40930900934817 C -7.25183272752801 -2.78530314118876 2.37024426917327 C -8.06962621938855 -2.73425896142868 1.07085065658055 C -9.55762903812867 -2.49581258689048 1.33065891968602 C -10.27507017814308 -2.12218973185591 0.02718870039223 C -9.66444022661474 -2.84762108001085 -1.17982121053628 C -9.08347923871851 -4.19093444104769 -0.75190741574949 C -7.89466255021987 -3.98591609820678 0.19566294045742 C -3.20080083714908 -5.51352266386699 6.90195458113849 C -2.24920833340508 -6.19015177402177 5.90193333965225 C -2.61475724584680 -7.69262149127850 5.93191232197226 C -0.78078516556122 -6.03584957730734 6.38385189889908 C -0.25181233437436 -4.60463331417633 6.27711051389269 C 1.27765657150480 -4.50616751418053 6.30308215629194 C 1.86433258155149 -4.98342893831344 7.63301581363469 C 3.38676359591479 -4.86582155858835 7.63006008286372 C 3.81945884115480 -3.42759426010690 7.36126693509953 C 3.23573351996180 -2.94047294992718 6.03881957906158 C 1.71489491835811 -3.06045336891801 6.04954936869557 H -4.46404722742371 -0.89781826386276 1.52314390171971 H -3.53713709071612 -1.23862070822383 0.06087015883038 H -3.06030485365331 0.08785577415153 1.10336272439700 H -1.69430052966199 -0.22400157133987 3.04697383650423 H -1.73346337702757 -1.74193067972970 3.93993269577657 H -3.23215924233546 -0.78155898111223 3.68853341839644 H -1.36977938701424 -2.53813208744148 0.25300620694074 H -0.79553455190273 -1.05281189764652 0.98027991936588 H -0.71271122515914 -3.66123888162237 2.52947037560168 H 0.23450630157833 -2.19110053149777 2.79772752374427 H 1.33633245279425 -2.59191327995408 0.54632391780797 H -0.31937392972357 -4.35242593664902 -0.26031570703989 H 0.36607356028987 -5.43663786978814 0.95394594780776 H 1.62441937841141 -5.97465938991126 -0.95082154246158 H 1.62601636597569 -4.32627329797022 -1.56404264540829 H 3.42411461579935 -3.66197162659156 -0.22548226795383 H 3.82908560043707 -5.35627955548271 -0.46515663013064 H 2.64405465834755 -5.89310049563863 1.68577417397753 H 4.02540219724220 -4.82936780043314 1.91644548370062 H 1.69345928937307 -4.24547853957224 3.05049588045754 H 2.70793156108760 -2.95911675419699 2.40586052579397 H -5.89519414066621 -2.83718741755728 6.13899402392487 H -5.61088227599444 -2.18441480290085 4.49336092603198 H -7.20617892466187 -2.08025548354665 5.25486168777417 H -8.13379927998700 -4.25363951355845 6.15890909309921 H -6.65808693359698 -5.19622061794387 6.38623122823095 H -7.90364672177102 -5.74636778241158 5.26484619279410 H -8.65714428535956 -3.42292874939848 3.87369233920408 H -7.99042662220919 -4.73372627434240 2.92025532429287 H -7.27490725162415 -1.78503711339962 2.80529199122762 H -6.20858668602496 -3.01684050502550 2.12962246708158 H -7.70003632430003 -1.87135401286564 0.50462539866992 H -9.68933877953602 -1.69407577106970 2.05969999054853 H -10.00100972841905 -3.39990375815394 1.74957054954691 H -10.21533751010775 -1.04358894530466 -0.13422400025519 H -11.33330733708379 -2.37722607827064 0.11620409765932 H -10.42506940204712 -2.99337681175119 -1.94934922123523 H -8.86928384197504 -2.24248122434485 -1.62087775819275 H -9.86647159763025 -4.76938761482364 -0.25737902046461 H -8.76430333915633 -4.75848701267003 -1.62875454292112 H -6.97840145101676 -3.88362977179144 -0.39116663933439 H -7.79423391808358 -4.87470821454150 0.82023661117965 H -3.39136262492063 -6.18449622049586 7.73587123852229 H -2.76945292511595 -4.60777533878528 7.31423429613224 H -4.15226424374664 -5.30215437292242 6.40765753255773 H -2.01780201369183 -8.29228767651624 5.25122729032302 H -2.44920828408642 -8.08285239205147 6.93321928180681 H -3.66687438355774 -7.82335793652832 5.68574996158363 H -0.72377053389563 -6.38217166165479 7.41582971191345 H -0.14264605782981 -6.68786642116921 5.78419190740843 H -0.64133072553318 -4.00061952404678 7.09983336591118 H -0.60437114110112 -4.18036556471286 5.32701775518795 H 1.68534236113047 -5.13504600664796 5.50319973623810 H 1.45849917782727 -4.37719814087806 8.44689748073197 H 1.58636154811729 -6.02252923355805 7.81659129229416 H 3.78549004743147 -5.20073377165294 8.59061342985636 H 3.79970324194839 -5.51678680053356 6.85495052657804 H 4.90985488251863 -3.36534876513916 7.33440616702707 H 3.47019715203411 -2.78480138696262 8.17340881397728 H 3.52581072576432 -1.90170111842319 5.86416692478291 H 3.64235593806165 -3.54223005420576 5.22267832502658 H 1.31648742325043 -2.71457156883368 5.09323771697965 H 1.31243444505490 -2.41801387688044 6.83697900393497 N -3.29968434563905 -2.74496596327196 5.59191299952682 H -3.53122482093755 -1.76436721501427 5.43387258305361 H -2.31769216286805 -2.77216827446625 5.87267143628629 H -3.83987726792608 -3.03873479404765 6.40540015716938 Bond Distances (Angstroems) --------------------------- N1-C2=1.4580 N1-Mo8=1.9886 N1-C25=1.4634 C2-N1=1.4580 C2-C3=1.5227 C2-H20=1.0928 C2-H21=1.1006 C3-C2=1.5227 C3-N4=1.4643 C3-H22=1.0934 C3-H23=1.0976 N4-C3=1.4643 N4-C5=1.4654 N4-Mo8=2.2101 N4-C11=1.4702 C5-N4=1.4654 C5-C6=1.5279 C5-H18=1.0932 C5-H19=1.0974 C6-C5=1.5279 C6-N7=1.4550 C6-Mo8=2.8259 C6-H16=1.0926 C6-H17=1.1013 N7-C6=1.4550 N7-Mo8=1.9602 N7-C36=1.4601 Mo8-N1=1.9886 Mo8-N4=2.2101 Mo8-C6=2.8259 Mo8-N7=1.9602 Mo8-N9=1.9890 Mo8-C10=2.8185 Mo8-N120=2.3658 N9-Mo8=1.9890 N9-C10=1.4488 N9-C47=1.4569 C10-Mo8=2.8185 C10-N9=1.4488 C10-C11=1.5315 C10-H12=1.0923 C10-H13=1.0994 C11-N4=1.4702 C11-C10=1.5315 C11-H14=1.0923 C11-H15=1.0963 H12-C10=1.0923 H13-C10=1.0994 H14-C11=1.0923 H15-C11=1.0963 H16-C6=1.0926 H17-C6=1.1013 H18-C5=1.0932 H19-C5=1.0974 H20-C2=1.0928 H21-C2=1.1006 H22-C3=1.0934 H23-C3=1.0976 C24-C25=1.5446 C24-H57=1.0881 C24-H58=1.0862 C24-H59=1.0869 C25-N1=1.4634 C25-C24=1.5446 C25-C26=1.5312 C25-C27=1.5534 C26-C25=1.5312 C26-H60=1.0873 C26-H61=1.0874 C26-H62=1.0887 C27-C25=1.5534 C27-C28=1.5280 C27-H63=1.0901 C27-H64=1.0913 C28-C27=1.5280 C28-C29=1.5338 C28-H65=1.0982 C28-H66=1.0915 C29-C28=1.5338 C29-C30=1.5283 C29-C34=1.5388 C29-H67=1.0952 C30-C29=1.5283 C30-C31=1.5341 C30-H68=1.0908 C30-H69=1.0925 C31-C30=1.5341 C31-C32=1.5343 C31-H70=1.0923 C31-H71=1.0922 C32-C31=1.5343 C32-C33=1.5247 C32-H72=1.0921 C32-H73=1.0918 C33-C32=1.5247 C33-C34=1.5341 C33-H74=1.0922 C33-H75=1.0919 C34-C29=1.5388 C34-C33=1.5341 C34-H76=1.0919 C34-H77=1.0918 C35-C36=1.5337 C35-H78=1.0874 C35-H79=1.0909 C35-H80=1.0869 C36-N7=1.4601 C36-C35=1.5337 C36-C37=1.5441 C36-C38=1.5532 C37-C36=1.5441 C37-H81=1.0869 C37-H82=1.0885 C37-H83=1.0866 C38-C36=1.5532 C38-C39=1.5275 C38-H84=1.0906 C38-H85=1.0899 C39-C38=1.5275 C39-C40=1.5362 C39-H86=1.0910 C39-H87=1.0954 C40-C39=1.5362 C40-C41=1.5292 C40-C45=1.5373 C40-H88=1.0963 C41-C40=1.5292 C41-C42=1.5341 C41-H89=1.0916 C41-H90=1.0906 C42-C41=1.5341 C42-C43=1.5349 C42-H91=1.0922 C42-H92=1.0922 C43-C42=1.5349 C43-C44=1.5248 C43-H93=1.0918 C43-H94=1.0922 C44-C43=1.5248 C44-C45=1.5340 C44-H95=1.0919 C44-H96=1.0922 C45-C40=1.5373 C45-C44=1.5340 C45-H97=1.0929 C45-H98=1.0909 C46-C47=1.5373 C46-H99=1.0872 C46-H100=1.0846 C46-H101=1.0928 C47-N9=1.4569 C47-C46=1.5373 C47-C48=1.5466 C47-C49=1.5532 C48-C47=1.5466 C48-H102=1.0860 C48-H103=1.0873 C48-H104=1.0884 C49-C47=1.5532 C49-C50=1.5296 C49-H105=1.0900 C49-H106=1.0918 C50-C49=1.5296 C50-C51=1.5329 C50-H107=1.0924 C50-H108=1.0986 C51-C50=1.5329 C51-C52=1.5299 C51-C56=1.5315 C51-H109=1.0961 C52-C51=1.5299 C52-C53=1.5270 C52-H110=1.0930 C52-H111=1.0912 C53-C52=1.5270 C53-C54=1.5258 C53-H112=1.0926 C53-H113=1.0932 C54-C53=1.5258 C54-C55=1.5254 C54-H114=1.0925 C54-H115=1.0930 C55-C54=1.5254 C55-C56=1.5256 C55-H116=1.0926 C55-H117=1.0925 C56-C51=1.5315 C56-C55=1.5256 C56-H118=1.0922 C56-H119=1.0930 H57-C24=1.0881 H58-C24=1.0862 H59-C24=1.0869 H60-C26=1.0873 H61-C26=1.0874 H62-C26=1.0887 H63-C27=1.0901 H64-C27=1.0913 H65-C28=1.0982 H66-C28=1.0915 H67-C29=1.0952 H68-C30=1.0908 H69-C30=1.0925 H70-C31=1.0923 H71-C31=1.0922 H72-C32=1.0921 H73-C32=1.0918 H74-C33=1.0922 H75-C33=1.0919 H76-C34=1.0919 H77-C34=1.0918 H78-C35=1.0874 H79-C35=1.0909 H80-C35=1.0869 H81-C37=1.0869 H82-C37=1.0885 H83-C37=1.0866 H84-C38=1.0906 H85-C38=1.0899 H86-C39=1.0910 H87-C39=1.0954 H88-C40=1.0963 H89-C41=1.0916 H90-C41=1.0906 H91-C42=1.0922 H92-C42=1.0922 H93-C43=1.0918 H94-C43=1.0922 H95-C44=1.0919 H96-C44=1.0922 H97-C45=1.0929 H98-C45=1.0909 H99-C46=1.0872 H100-C46=1.0846 H101-C46=1.0928 H102-C48=1.0860 H103-C48=1.0873 H104-C48=1.0884 H105-C49=1.0900 H106-C49=1.0918 H107-C50=1.0924 H108-C50=1.0986 H109-C51=1.0961 H110-C52=1.0930 H111-C52=1.0912 H112-C53=1.0926 H113-C53=1.0932 H114-C54=1.0925 H115-C54=1.0930 H116-C55=1.0926 H117-C55=1.0925 H118-C56=1.0922 H119-C56=1.0930 N120-Mo8=2.3658 N120-H121=1.0199 N120-H122=1.0217 N120-H123=1.0197 H121-N120=1.0199 H122-N120=1.0217 H123-N120=1.0197 C H Rav=1.0919 sigma=0.0034 Rmin=1.0846 Rmax=1.1013 75 C C Rav=1.5339 sigma=0.0080 Rmin=1.5227 Rmax=1.5534 36 N H Rav=1.0204 sigma=0.0009 Rmin=1.0197 Rmax=1.0217 3 N C Rav=1.4603 sigma=0.0060 Rmin=1.4488 Rmax=1.4702 9 Mo C Rav=2.8222 sigma=0.0037 Rmin=2.8185 Rmax=2.8259 2 Mo N Rav=2.1027 sigma=0.1594 Rmin=1.9602 Rmax=2.3658 5 selected bond angles (degree) -------------------- Mo8-N1-C2=112.05 C25-N1-C2=111.65 C25-N1-Mo8=136.30 C3-C2-N1=109.33 H20-C2-N1=112.44 H20-C2-C3=107.70 H21-C2-N1=110.74 H21-C2-C3=109.96 H21-C2-H20=106.59 N4-C3-C2=108.34 H22-C3-C2=108.00 H22-C3-N4=108.62 H23-C3-C2=111.75 H23-C3-N4=111.32 H23-C3-H22=108.72 C5-N4-C3=111.55 Mo8-N4-C3=107.92 Mo8-N4-C5=106.77 C11-N4-C3=110.08 C11-N4-C5=111.54 C11-N4-Mo8=108.82 C6-C5-N4=107.63 H18-C5-N4=108.64 H18-C5-C6=108.25 H19-C5-N4=111.44 H19-C5-C6=111.97 H19-C5-H18=108.81 N7-C6-C5=108.70 Mo8-C6-C5= 80.55 Mo8-C6-N7= 40.42 H16-C6-C5=108.66 H16-C6-N7=112.68 H16-C6-Mo8=151.70 H17-C6-C5=109.74 H17-C6-N7=110.00 H17-C6-Mo8= 94.05 H17-C6-H16=107.02 Mo8-N7-C6=110.81 C36-N7-C6=113.91 C36-N7-Mo8=135.17 N4-Mo8-N1= 81.11 C6-Mo8-N1=117.23 C6-Mo8-N4= 55.74 N7-Mo8-N1=116.69 N7-Mo8-N4= 81.89 N7-Mo8-C6= 28.77 N9-Mo8-N1=124.92 N9-Mo8-N4= 79.76 N9-Mo8-C6= 92.41 N9-Mo8-N7=110.93 C10-Mo8-N1=101.36 C10-Mo8-N4= 55.62 C10-Mo8-C6= 89.99 C10-Mo8-N7=117.02 C10-Mo8-N9= 29.06 N120-Mo8-N1=103.23 N120-Mo8-N4=172.52 N120-Mo8-C6=125.51 N120-Mo8-N7=101.24 N120-Mo8-N9= 92.76 N120-Mo8-C10=117.15 C10-N9-Mo8=109.13 C47-N9-Mo8=134.99 C47-N9-C10=114.54 N9-C10-Mo8= 41.81 C11-C10-Mo8= 82.37 C11-C10-N9=107.15 H12-C10-Mo8=155.14 H12-C10-N9=113.37 H12-C10-C11=110.26 H13-C10-Mo8= 87.98 H13-C10-N9=110.05 H13-C10-C11=109.29 H13-C10-H12=106.69 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=315.51 C3-C2-N1-C25=135.15 H20-C2-N1-Mo8=195.94 H20-C2-N1-C25= 15.58 H21-C2-N1-Mo8= 76.82 H21-C2-N1-C25=256.46 N4-C3-C2-N1= 50.62 N4-C3-C2-H20=173.07 N4-C3-C2-H21=288.84 H22-C3-C2-N1=293.14 H22-C3-C2-H20= 55.59 H22-C3-C2-H21=171.37 H23-C3-C2-N1=173.62 H23-C3-C2-H20=296.07 H23-C3-C2-H21= 51.84 C5-N4-C3-C2= 84.65 C5-N4-C3-H22=201.73 C5-N4-C3-H23=321.39 Mo8-N4-C3-C2=327.66 Mo8-N4-C3-H22= 84.74 Mo8-N4-C3-H23=204.40 C11-N4-C3-C2=209.03 C11-N4-C3-H22=326.10 C11-N4-C3-H23= 85.77 C6-C5-N4-C3=209.81 C6-C5-N4-Mo8=327.48 C6-C5-N4-C11= 86.25 H18-C5-N4-C3=326.80 H18-C5-N4-Mo8= 84.48 H18-C5-N4-C11=203.24 H19-C5-N4-C3= 86.68 H19-C5-N4-Mo8=204.35 H19-C5-N4-C11=323.12 N7-C6-C5-N4= 53.49 N7-C6-C5-H18=296.24 N7-C6-C5-H19=176.30 Mo8-C6-C5-N4= 24.08 Mo8-C6-C5-H18=266.83 Mo8-C6-C5-H19=146.89 H16-C6-C5-N4=176.44 H16-C6-C5-H18= 59.19 H16-C6-C5-H19=299.25 H17-C6-C5-N4=293.15 H17-C6-C5-H18=175.90 H17-C6-C5-H19= 55.96 Mo8-N7-C6-C5=311.67 Mo8-N7-C6-H16=191.17 Mo8-N7-C6-H17= 71.85 C36-N7-C6-C5=128.43 C36-N7-C6-Mo8=176.77 C36-N7-C6-H16= 7.94 C36-N7-C6-H17=248.61 N4-Mo8-N1-C2= 20.08 N4-Mo8-N1-C25=200.57 C6-Mo8-N1-C2=336.25 C6-Mo8-N1-C25=156.73 N7-Mo8-N1-C2=303.88 N7-Mo8-N1-C25=124.37 N9-Mo8-N1-C2= 90.89 N9-Mo8-N1-C25=271.37 C10-Mo8-N1-C2= 72.17 C10-Mo8-N1-C25=252.66 N120-Mo8-N1-C2=193.87 N120-Mo8-N1-C25= 14.35 N1-Mo8-N4-C3= 7.80 N1-Mo8-N4-C5=247.75 N1-Mo8-N4-C11=127.24 C6-Mo8-N4-C3=139.63 C6-Mo8-N4-C5= 19.58 C6-Mo8-N4-C11=259.06 N7-Mo8-N4-C3=126.59 N7-Mo8-N4-C5= 6.54 N7-Mo8-N4-C11=246.02 N9-Mo8-N4-C3=239.70 N9-Mo8-N4-C5=119.65 N9-Mo8-N4-C11=359.13 C10-Mo8-N4-C3=257.40 C10-Mo8-N4-C5=137.35 C10-Mo8-N4-C11= 16.83 N120-Mo8-N4-C3=241.80 N120-Mo8-N4-C5=121.76 N120-Mo8-N4-C11= 1.24 N1-Mo8-N7-C6= 98.53 N1-Mo8-N7-C36=282.72 N4-Mo8-N7-C6= 22.80 N4-Mo8-N7-C36=206.99 C6-Mo8-N7-C36=184.20 N9-Mo8-N7-C6=307.09 N9-Mo8-N7-C36=131.28 C10-Mo8-N7-C6=338.27 C10-Mo8-N7-C36=162.47 N120-Mo8-N7-C6=209.70 N120-Mo8-N7-C36= 33.89 C10-N9-Mo8-N1=319.64 C10-N9-Mo8-N4= 31.11 C10-N9-Mo8-C6= 85.64 C10-N9-Mo8-N7=108.24 C10-N9-Mo8-N120=211.38 C47-N9-Mo8-N1=154.09 C47-N9-Mo8-N4=225.56 C47-N9-Mo8-C6=280.09 C47-N9-Mo8-N7=302.69 C47-N9-Mo8-C10=194.45 C47-N9-Mo8-N120= 45.84 Mo8-C10-N9-C47=168.81 C11-C10-N9-Mo8=303.60 C11-C10-N9-C47=112.41 H12-C10-N9-Mo8=181.72 H12-C10-N9-C47=350.53 H13-C10-N9-Mo8= 62.33 H13-C10-N9-C47=231.14 CMA Distance (Angstroems) --------------------------- R(CMA): 2.2783 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 264 : : # atomic orbitals 263 : : # shells 169 : : # electrons 264 : : 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 -141.7940335 -0.141794E+03 0.175E-04 2.43 0.0 T 2 -141.7940335 0.398472E-09 0.313E-04 2.43 28.8 T 3 -141.7940335 -0.553172E-09 0.569E-05 2.43 158.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7017742 -19.0962 ... ... ... ... 127 2.0000 -0.4125529 -11.2261 128 2.0000 -0.4091848 -11.1345 129 2.0000 -0.3735527 -10.1649 130 2.0000 -0.3674103 -9.9977 131 2.0000 -0.3534941 -9.6191 132 1.0000 -0.3193782 -8.6907 133 1.0000 -0.3109198 -8.4606 (HOMO) 134 -0.2216988 -6.0327 (LUMO) 135 -0.1997893 -5.4365 136 -0.1697914 -4.6203 137 -0.0798690 -2.1733 138 -0.0420918 -1.1454 ... ... ... 263 2.0904149 56.8831 ------------------------------------------------------------- HL-Gap 0.0892210 Eh 2.4278 eV Fermi-level -0.3013728 Eh -8.2008 eV transition dipole moment (au) for excitation: 132 133 X Y Z 0.1990 0.0121 -0.0276 total (au/Debye): 0.201 0.511 dE (eV) : 0.230 oscillator strength : 0.32289E-03 SCC (total) 0 d, 0 h, 0 min, 0.223 sec SCC setup ... 0 min, 0.004 sec ( 1.609%) Dispersion ... 0 min, 0.004 sec ( 1.616%) classical contributions ... 0 min, 0.000 sec ( 0.188%) integral evaluation ... 0 min, 0.015 sec ( 6.604%) iterations ... 0 min, 0.043 sec ( 19.100%) molecular gradient ... 0 min, 0.099 sec ( 44.541%) printout ... 0 min, 0.059 sec ( 26.325%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -139.903291202929 Eh :: :: total w/o Gsasa/hb -139.865799391444 Eh :: :: gradient norm 0.000382896156 Eh/a0 :: :: HOMO-LUMO gap 2.427826469089 eV :: ::.................................................:: :: SCC energy -141.794033453287 Eh :: :: -> isotropic ES 0.121633321330 Eh :: :: -> anisotropic ES 0.023931450742 Eh :: :: -> anisotropic XC 0.079198672028 Eh :: :: -> dispersion -0.149604832861 Eh :: :: -> Gsolv -0.081068253868 Eh :: :: -> Gelec -0.043576442382 Eh :: :: -> Gsasa -0.042015691357 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.881740740823 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999998 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00038 estimated CPU time 59.63 min estimated wall time 7.46 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 11.17 14.53 18.26 24.53 25.66 26.58 eigval : 36.42 36.94 44.71 47.31 51.34 66.34 eigval : 74.15 80.25 84.12 92.51 95.76 112.16 eigval : 123.14 130.20 132.82 135.11 144.01 152.71 eigval : 158.40 161.63 170.12 180.26 184.94 193.33 eigval : 198.68 203.22 205.70 213.07 221.49 228.43 eigval : 231.38 233.13 237.75 244.38 247.52 249.50 eigval : 250.88 265.07 266.96 272.93 285.44 291.05 eigval : 303.25 306.13 312.94 316.55 327.30 331.36 eigval : 338.36 342.15 357.38 360.85 376.74 379.54 eigval : 384.25 391.46 396.38 402.92 412.11 417.65 eigval : 422.94 423.85 432.18 435.02 440.00 442.19 eigval : 458.30 460.11 465.84 474.36 481.32 487.92 eigval : 503.81 514.63 522.74 524.81 531.76 534.74 eigval : 537.86 549.49 551.79 570.83 576.58 579.22 eigval : 591.94 600.73 618.32 772.53 785.22 791.97 eigval : 793.85 797.80 802.46 807.52 814.48 821.42 eigval : 821.96 824.51 831.39 841.42 868.94 875.39 eigval : 895.93 901.96 907.51 908.21 919.64 920.44 eigval : 921.71 932.47 935.19 935.34 940.64 944.78 eigval : 946.90 949.51 952.40 953.34 956.06 957.93 eigval : 962.90 964.90 970.37 971.28 977.58 979.33 eigval : 982.28 984.27 986.13 994.43 997.23 999.52 eigval : 1015.69 1019.52 1021.05 1037.57 1040.12 1043.63 eigval : 1047.45 1057.23 1066.86 1073.66 1074.57 1081.85 eigval : 1087.18 1088.40 1090.92 1091.76 1094.35 1102.03 eigval : 1104.68 1106.50 1111.95 1113.78 1117.68 1124.57 eigval : 1127.83 1129.82 1133.22 1137.16 1138.40 1144.51 eigval : 1147.81 1154.58 1154.75 1158.19 1159.40 1167.48 eigval : 1168.21 1174.69 1179.87 1186.51 1192.38 1195.76 eigval : 1196.29 1200.80 1205.53 1206.77 1217.46 1218.66 eigval : 1219.70 1226.58 1226.76 1227.87 1232.91 1234.81 eigval : 1238.87 1242.07 1242.61 1251.99 1252.24 1252.95 eigval : 1255.52 1260.26 1263.19 1263.69 1267.38 1274.58 eigval : 1275.82 1283.86 1286.01 1296.94 1297.75 1301.77 eigval : 1305.71 1310.56 1313.76 1315.06 1318.85 1320.99 eigval : 1321.28 1325.98 1333.83 1338.89 1339.09 1340.31 eigval : 1343.37 1344.87 1345.59 1347.46 1350.38 1350.82 eigval : 1355.08 1355.43 1357.57 1360.35 1361.02 1361.55 eigval : 1362.21 1365.35 1367.01 1369.61 1379.88 1382.43 eigval : 1388.91 1407.61 1409.75 1411.39 1449.85 1456.65 eigval : 1458.57 1460.14 1468.42 1468.94 1473.18 1474.55 eigval : 1475.69 1476.87 1480.09 1483.39 1484.29 1486.75 eigval : 1487.91 1488.13 1488.29 1488.40 1489.51 1490.11 eigval : 1490.33 1491.40 1493.42 1494.38 1495.99 1496.91 eigval : 1498.76 1499.60 1499.75 1502.42 1502.98 1503.65 eigval : 1505.01 1505.61 1505.97 1511.59 1514.99 1515.32 eigval : 1519.34 1532.43 1542.15 2839.26 2843.13 2862.60 eigval : 2883.06 2894.75 2905.37 2908.87 2914.15 2917.97 eigval : 2918.30 2928.32 2936.31 2950.53 2950.83 2952.15 eigval : 2952.99 2954.58 2955.10 2956.45 2957.20 2957.30 eigval : 2958.29 2960.32 2960.70 2961.55 2963.39 2964.37 eigval : 2965.34 2966.79 2967.47 2968.25 2969.43 2970.03 eigval : 2970.65 2971.98 2972.55 2972.98 2973.81 2975.23 eigval : 2976.43 2976.68 2976.76 2977.68 2978.59 2978.91 eigval : 2980.43 2980.59 2980.94 2983.95 2985.39 2985.59 eigval : 2985.94 2987.37 2988.25 2989.55 2993.16 2996.65 eigval : 2999.18 2999.43 3002.25 3016.74 3017.26 3019.56 eigval : 3021.46 3026.01 3027.73 3032.09 3034.43 3036.75 eigval : 3037.78 3041.78 3046.85 3048.60 3049.70 3057.59 eigval : 3339.72 3360.87 3364.62 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7017738 -19.0962 ... ... ... ... 121 2.0000 -0.4189517 -11.4003 122 2.0000 -0.4173468 -11.3566 123 2.0000 -0.4171160 -11.3503 124 2.0000 -0.4161143 -11.3230 125 2.0000 -0.4153618 -11.3026 126 2.0000 -0.4141082 -11.2685 127 2.0000 -0.4125529 -11.2261 128 2.0000 -0.4091847 -11.1345 129 2.0000 -0.3735525 -10.1649 130 2.0000 -0.3674102 -9.9977 131 2.0000 -0.3534941 -9.6191 132 1.0000 -0.3193781 -8.6907 133 1.0000 -0.3109197 -8.4606 (HOMO) 134 -0.2216987 -6.0327 (LUMO) 135 -0.1997893 -5.4365 136 -0.1697914 -4.6203 137 -0.0798692 -2.1734 138 -0.0420915 -1.1454 139 0.0062986 0.1714 140 0.0085622 0.2330 141 0.0145524 0.3960 142 0.0162793 0.4430 143 0.0197773 0.5382 144 0.0262804 0.7151 ... ... ... 263 2.0904149 56.8831 ------------------------------------------------------------- HL-Gap 0.0892210 Eh 2.4278 eV Fermi-level -0.3013727 Eh -8.2008 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.278 27.172 7.742 2 6 C 3.922 0.014 20.279 6.400 3 6 C 3.836 -0.011 20.749 6.480 4 7 N 3.543 -0.071 22.617 7.063 5 6 C 3.843 -0.012 20.757 6.481 6 6 C 3.970 0.013 20.278 6.398 7 7 N 2.677 -0.259 26.718 7.677 8 42 Mo 4.989 0.284 378.098 39.993 9 7 N 2.678 -0.274 27.074 7.728 10 6 C 3.979 0.016 20.227 6.390 11 6 C 3.826 -0.013 20.796 6.489 12 1 H 0.924 0.048 2.351 2.398 13 1 H 0.923 0.052 2.293 2.368 14 1 H 0.924 0.076 2.019 2.222 15 1 H 0.924 0.055 2.260 2.351 16 1 H 0.924 0.050 2.324 2.384 17 1 H 0.923 0.048 2.340 2.392 18 1 H 0.924 0.081 1.968 2.194 19 1 H 0.924 0.054 2.270 2.356 20 1 H 0.924 0.045 2.384 2.415 21 1 H 0.923 0.044 2.403 2.424 22 1 H 0.924 0.078 2.004 2.214 23 1 H 0.924 0.053 2.284 2.363 24 6 C 3.759 -0.118 22.808 6.809 25 6 C 3.853 0.088 19.097 6.215 26 6 C 3.763 -0.129 23.019 6.839 27 6 C 3.805 -0.071 21.846 6.654 28 6 C 3.803 -0.060 21.656 6.625 29 6 C 3.853 -0.019 20.886 6.500 30 6 C 3.806 -0.056 21.585 6.614 31 6 C 3.803 -0.056 21.580 6.614 32 6 C 3.803 -0.055 21.566 6.611 33 6 C 3.803 -0.054 21.547 6.609 34 6 C 3.807 -0.061 21.667 6.626 35 6 C 3.763 -0.131 23.071 6.847 36 6 C 3.855 0.087 19.111 6.218 37 6 C 3.758 -0.118 22.807 6.809 38 6 C 3.805 -0.071 21.855 6.655 39 6 C 3.802 -0.064 21.737 6.638 40 6 C 3.852 -0.019 20.877 6.499 41 6 C 3.805 -0.060 21.654 6.625 42 6 C 3.803 -0.056 21.578 6.613 43 6 C 3.803 -0.055 21.566 6.611 44 6 C 3.803 -0.055 21.568 6.612 45 6 C 3.805 -0.058 21.621 6.620 46 6 C 3.762 -0.130 23.045 6.843 47 6 C 3.851 0.088 19.092 6.215 48 6 C 3.760 -0.114 22.732 6.797 49 6 C 3.804 -0.070 21.842 6.653 50 6 C 3.803 -0.062 21.685 6.630 51 6 C 3.854 -0.018 20.861 6.496 52 6 C 3.807 -0.061 21.661 6.625 53 6 C 3.805 -0.055 21.555 6.609 54 6 C 3.805 -0.056 21.571 6.612 55 6 C 3.805 -0.055 21.567 6.611 56 6 C 3.809 -0.062 21.681 6.628 57 1 H 0.925 0.049 2.339 2.391 58 1 H 0.925 0.035 2.518 2.481 59 1 H 0.925 0.043 2.415 2.430 60 1 H 0.925 0.060 2.198 2.319 61 1 H 0.925 0.067 2.114 2.274 62 1 H 0.925 0.057 2.229 2.335 63 1 H 0.925 0.035 2.520 2.482 64 1 H 0.924 0.036 2.498 2.472 65 1 H 0.923 0.049 2.329 2.387 66 1 H 0.924 0.039 2.469 2.457 67 1 H 0.924 0.032 2.561 2.503 68 1 H 0.924 0.028 2.611 2.527 69 1 H 0.924 0.031 2.576 2.510 70 1 H 0.924 0.026 2.645 2.543 71 1 H 0.924 0.024 2.669 2.555 72 1 H 0.924 0.028 2.614 2.528 73 1 H 0.924 0.022 2.711 2.575 74 1 H 0.924 0.032 2.562 2.503 75 1 H 0.924 0.023 2.687 2.564 76 1 H 0.924 0.036 2.500 2.473 77 1 H 0.924 0.027 2.629 2.536 78 1 H 0.925 0.058 2.220 2.330 79 1 H 0.924 0.076 2.019 2.222 80 1 H 0.925 0.064 2.156 2.296 81 1 H 0.925 0.046 2.365 2.405 82 1 H 0.925 0.046 2.369 2.407 83 1 H 0.925 0.037 2.483 2.464 84 1 H 0.924 0.041 2.442 2.444 85 1 H 0.925 0.037 2.492 2.468 86 1 H 0.924 0.040 2.449 2.447 87 1 H 0.924 0.053 2.286 2.364 88 1 H 0.924 0.032 2.563 2.504 89 1 H 0.924 0.029 2.597 2.520 90 1 H 0.924 0.035 2.515 2.480 91 1 H 0.924 0.024 2.670 2.555 92 1 H 0.924 0.023 2.684 2.562 93 1 H 0.924 0.021 2.714 2.576 94 1 H 0.924 0.029 2.596 2.520 95 1 H 0.924 0.031 2.570 2.507 96 1 H 0.924 0.024 2.668 2.554 97 1 H 0.924 0.024 2.671 2.556 98 1 H 0.924 0.032 2.558 2.501 99 1 H 0.925 0.059 2.209 2.324 100 1 H 0.925 0.054 2.264 2.353 101 1 H 0.924 0.074 2.042 2.235 102 1 H 0.925 0.037 2.486 2.466 103 1 H 0.925 0.041 2.436 2.441 104 1 H 0.925 0.044 2.400 2.423 105 1 H 0.925 0.040 2.445 2.445 106 1 H 0.924 0.036 2.506 2.476 107 1 H 0.924 0.032 2.560 2.502 108 1 H 0.923 0.048 2.344 2.394 109 1 H 0.924 0.030 2.581 2.512 110 1 H 0.924 0.032 2.554 2.499 111 1 H 0.924 0.031 2.579 2.511 112 1 H 0.924 0.022 2.699 2.569 113 1 H 0.924 0.028 2.620 2.531 114 1 H 0.924 0.021 2.722 2.580 115 1 H 0.924 0.029 2.597 2.520 116 1 H 0.924 0.025 2.653 2.547 117 1 H 0.924 0.031 2.570 2.507 118 1 H 0.924 0.032 2.557 2.501 119 1 H 0.924 0.033 2.550 2.497 120 7 N 3.290 -0.308 27.905 7.846 121 1 H 0.860 0.215 1.034 1.593 122 1 H 0.860 0.212 1.047 1.603 123 1 H 0.860 0.216 1.029 1.589 Mol. C6AA /au·bohr⁶ : 118947.778793 Mol. C8AA /au·bohr⁸ : 2926907.339652 Mol. α(0) /au : 523.096192 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 3.242 -- 8 Mo 1.017 2 C 1.000 25 C 0.983 2 6 C 3.985 -- 1 N 1.000 3 C 0.984 20 H 0.953 21 H 0.932 3 6 C 3.965 -- 2 C 0.984 4 N 0.967 23 H 0.964 22 H 0.948 4 7 N 3.523 -- 5 C 0.967 3 C 0.967 11 C 0.966 8 Mo 0.485 5 6 C 3.965 -- 6 C 0.981 4 N 0.967 19 H 0.965 18 H 0.945 6 6 C 3.984 -- 7 N 1.000 5 C 0.981 16 H 0.955 17 H 0.936 7 7 N 3.285 -- 8 Mo 1.068 6 C 1.000 36 C 0.982 8 42 Mo 5.257 -- 7 N 1.068 1 N 1.017 9 N 0.973 4 N 0.485 120 N 0.482 9 7 N 3.193 -- 10 C 1.009 47 C 0.989 8 Mo 0.973 10 6 C 3.986 -- 9 N 1.009 11 C 0.974 12 H 0.955 13 H 0.925 11 6 C 3.958 -- 10 C 0.974 4 N 0.966 15 H 0.965 14 H 0.953 12 1 H 0.997 -- 10 C 0.955 13 1 H 0.994 -- 10 C 0.925 14 1 H 0.993 -- 11 C 0.953 15 1 H 0.995 -- 11 C 0.965 16 1 H 0.996 -- 6 C 0.955 17 1 H 0.996 -- 6 C 0.936 18 1 H 0.992 -- 5 C 0.945 19 1 H 0.996 -- 5 C 0.965 20 1 H 0.997 -- 2 C 0.953 21 1 H 0.996 -- 2 C 0.932 22 1 H 0.993 -- 3 C 0.948 23 1 H 0.996 -- 3 C 0.964 24 6 C 3.990 -- 59 H 0.984 58 H 0.982 57 H 0.980 25 C 0.979 25 6 C 3.973 -- 26 C 0.986 1 N 0.983 24 C 0.979 27 C 0.961 26 6 C 3.992 -- 25 C 0.986 60 H 0.980 62 H 0.961 61 H 0.946 27 6 C 3.990 -- 28 C 1.008 64 H 0.975 63 H 0.963 25 C 0.961 28 6 C 3.994 -- 27 C 1.008 29 C 0.994 66 H 0.973 65 H 0.935 29 6 C 3.993 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.968 30 6 C 3.997 -- 31 C 1.004 29 C 1.000 69 H 0.975 68 H 0.972 31 6 C 3.997 -- 32 C 1.004 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.004 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.979 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.976 35 6 C 3.988 -- 36 C 0.984 80 H 0.980 78 H 0.966 79 H 0.934 36 6 C 3.973 -- 35 C 0.984 7 N 0.982 37 C 0.978 38 C 0.960 37 6 C 3.990 -- 81 H 0.984 83 H 0.982 82 H 0.979 36 C 0.978 38 6 C 3.991 -- 39 C 1.009 84 H 0.973 85 H 0.962 36 C 0.960 39 6 C 3.994 -- 38 C 1.009 40 C 0.993 86 H 0.975 87 H 0.941 40 6 C 3.994 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.968 41 6 C 3.996 -- 42 C 1.004 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.997 -- 41 C 1.004 43 C 1.004 91 H 0.982 92 H 0.982 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.995 97 H 0.980 98 H 0.970 46 6 C 3.990 -- 47 C 0.984 99 H 0.981 100 H 0.967 101 H 0.935 47 6 C 3.975 -- 9 N 0.989 46 C 0.984 48 C 0.976 49 C 0.959 48 6 C 3.988 -- 103 H 0.983 102 H 0.978 104 H 0.977 47 C 0.976 49 6 C 3.984 -- 50 C 1.007 105 H 0.974 106 H 0.971 47 C 0.959 50 6 C 3.994 -- 49 C 1.007 51 C 0.994 107 H 0.971 108 H 0.944 51 6 C 3.994 -- 52 C 0.998 56 C 0.996 50 C 0.994 109 H 0.965 52 6 C 3.996 -- 53 C 1.008 51 C 0.998 110 H 0.976 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 116 H 0.977 117 H 0.977 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.974 57 1 H 0.997 -- 24 C 0.980 58 1 H 0.999 -- 24 C 0.982 59 1 H 0.997 -- 24 C 0.984 60 1 H 0.996 -- 26 C 0.980 61 1 H 0.995 -- 26 C 0.946 62 1 H 0.996 -- 26 C 0.961 63 1 H 0.999 -- 27 C 0.963 64 1 H 0.997 -- 27 C 0.975 65 1 H 0.997 -- 28 C 0.935 66 1 H 0.998 -- 28 C 0.973 67 1 H 0.997 -- 29 C 0.968 68 1 H 0.999 -- 30 C 0.972 69 1 H 0.999 -- 30 C 0.975 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.979 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.998 -- 34 C 0.976 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.966 79 1 H 0.994 -- 35 C 0.934 80 1 H 0.995 -- 35 C 0.980 81 1 H 0.997 -- 37 C 0.984 82 1 H 0.997 -- 37 C 0.979 83 1 H 0.998 -- 37 C 0.982 84 1 H 0.997 -- 38 C 0.973 85 1 H 0.998 -- 38 C 0.962 86 1 H 0.998 -- 39 C 0.975 87 1 H 0.996 -- 39 C 0.941 88 1 H 0.999 -- 40 C 0.968 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.982 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.980 98 1 H 0.999 -- 45 C 0.970 99 1 H 0.996 -- 46 C 0.981 100 1 H 0.997 -- 46 C 0.967 101 1 H 0.994 -- 46 C 0.935 102 1 H 0.998 -- 48 C 0.978 103 1 H 0.998 -- 48 C 0.983 104 1 H 0.997 -- 48 C 0.977 105 1 H 0.997 -- 49 C 0.974 106 1 H 0.999 -- 49 C 0.971 107 1 H 0.999 -- 50 C 0.971 108 1 H 0.997 -- 50 C 0.944 109 1 H 0.999 -- 51 C 0.965 110 1 H 0.999 -- 52 C 0.976 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.977 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.998 -- 56 C 0.974 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.369 -- 121 H 0.921 122 H 0.919 123 H 0.915 8 Mo 0.482 121 1 H 0.951 -- 120 N 0.921 122 1 H 0.954 -- 120 N 0.919 123 1 H 0.951 -- 120 N 0.915 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.927 -7.721 7.879 full: -6.745 -8.076 7.595 32.984 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -21.707 82.009 10.168 -82.434 -81.091 11.540 q+dip: -23.600 84.152 17.617 -77.113 -81.179 5.983 full: -23.102 83.717 17.048 -76.473 -81.074 6.054 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 713.0313832 center of mass at/Å : -2.9129666 -4.1476693 3.2919630 moments of inertia/u·Å² : 0.4867727E+04 0.1208160E+05 0.1411068E+05 rotational constants/cm⁻¹ : 0.3463142E-02 0.1395314E-02 0.1194672E-02 * 120 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4580459 2 6 C 3 6 C 1.5226829 3 6 C 4 7 N 1.4643277 4 7 N 5 6 C 1.4654474 5 6 C 6 6 C 1.5278969 6 6 C 7 7 N 1.4549778 1 7 N 8 42 Mo 1.9885591 7 7 N 8 42 Mo 1.9601959 8 42 Mo 9 7 N 1.9889510 (max) 9 7 N 10 6 C 1.4488494 4 7 N 11 6 C 1.4702487 10 6 C 11 6 C 1.5314914 10 6 C 12 1 H 1.0922573 10 6 C 13 1 H 1.0993763 11 6 C 14 1 H 1.0922905 11 6 C 15 1 H 1.0963331 6 6 C 16 1 H 1.0925641 6 6 C 17 1 H 1.1012784 5 6 C 18 1 H 1.0931808 5 6 C 19 1 H 1.0973792 2 6 C 20 1 H 1.0927548 2 6 C 21 1 H 1.1006020 3 6 C 22 1 H 1.0934117 3 6 C 23 1 H 1.0975921 1 7 N 25 6 C 1.4634159 25 6 C 26 6 C 1.5312106 27 6 C 28 6 C 1.5280375 28 6 C 29 6 C 1.5338316 29 6 C 30 6 C 1.5282700 30 6 C 31 6 C 1.5340672 31 6 C 32 6 C 1.5343167 32 6 C 33 6 C 1.5247396 29 6 C 34 6 C 1.5388454 33 6 C 34 6 C 1.5341196 7 7 N 36 6 C 1.4601366 35 6 C 36 6 C 1.5336517 38 6 C 39 6 C 1.5274829 39 6 C 40 6 C 1.5361692 40 6 C 41 6 C 1.5292187 41 6 C 42 6 C 1.5340635 42 6 C 43 6 C 1.5349244 43 6 C 44 6 C 1.5248335 40 6 C 45 6 C 1.5372742 44 6 C 45 6 C 1.5340168 9 7 N 47 6 C 1.4569409 46 6 C 47 6 C 1.5373348 49 6 C 50 6 C 1.5295707 50 6 C 51 6 C 1.5328554 51 6 C 52 6 C 1.5299318 52 6 C 53 6 C 1.5269698 53 6 C 54 6 C 1.5257697 54 6 C 55 6 C 1.5254147 51 6 C 56 6 C 1.5315176 55 6 C 56 6 C 1.5256018 24 6 C 57 1 H 1.0880815 24 6 C 58 1 H 1.0861645 24 6 C 59 1 H 1.0869379 26 6 C 60 1 H 1.0873410 26 6 C 61 1 H 1.0874372 26 6 C 62 1 H 1.0886538 27 6 C 63 1 H 1.0900518 27 6 C 64 1 H 1.0913059 28 6 C 65 1 H 1.0981927 28 6 C 66 1 H 1.0915079 29 6 C 67 1 H 1.0951803 30 6 C 68 1 H 1.0908346 30 6 C 69 1 H 1.0924751 31 6 C 70 1 H 1.0923190 31 6 C 71 1 H 1.0921704 32 6 C 72 1 H 1.0920542 32 6 C 73 1 H 1.0918262 33 6 C 74 1 H 1.0921730 33 6 C 75 1 H 1.0918626 34 6 C 76 1 H 1.0918727 34 6 C 77 1 H 1.0918339 35 6 C 78 1 H 1.0873540 35 6 C 79 1 H 1.0909431 35 6 C 80 1 H 1.0868962 37 6 C 81 1 H 1.0868569 37 6 C 82 1 H 1.0884814 37 6 C 83 1 H 1.0866015 38 6 C 84 1 H 1.0905686 38 6 C 85 1 H 1.0898966 39 6 C 86 1 H 1.0910231 39 6 C 87 1 H 1.0953862 40 6 C 88 1 H 1.0962723 41 6 C 89 1 H 1.0916183 41 6 C 90 1 H 1.0906211 42 6 C 91 1 H 1.0922463 42 6 C 92 1 H 1.0921691 43 6 C 93 1 H 1.0917761 43 6 C 94 1 H 1.0922449 44 6 C 95 1 H 1.0918991 44 6 C 96 1 H 1.0921769 45 6 C 97 1 H 1.0928706 45 6 C 98 1 H 1.0909307 46 6 C 99 1 H 1.0871690 46 6 C 100 1 H 1.0846262 46 6 C 101 1 H 1.0928353 48 6 C 102 1 H 1.0859500 48 6 C 103 1 H 1.0873373 48 6 C 104 1 H 1.0884111 49 6 C 105 1 H 1.0900312 49 6 C 106 1 H 1.0917600 50 6 C 107 1 H 1.0924424 50 6 C 108 1 H 1.0986252 51 6 C 109 1 H 1.0961332 52 6 C 110 1 H 1.0929868 52 6 C 111 1 H 1.0911909 53 6 C 112 1 H 1.0926170 53 6 C 113 1 H 1.0931925 54 6 C 114 1 H 1.0925016 54 6 C 115 1 H 1.0930421 55 6 C 116 1 H 1.0925637 55 6 C 117 1 H 1.0924926 56 6 C 118 1 H 1.0921973 56 6 C 119 1 H 1.0930456 120 7 N 121 1 H 1.0198833 120 7 N 122 1 H 1.0217016 120 7 N 123 1 H 1.0197402 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0918571 1.1012784 1.0846262 6 C 6 C 30 1.5308703 1.5388454 1.5226829 1 H 7 N 3 1.0204417 1.0217016 1.0197402 6 C 7 N 9 1.4602656 1.4702487 1.4488494 7 N 42 Mo 3 1.9792353 1.9889510 1.9601959 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 -0.00 0.00 eigval : 11.17 14.53 18.26 24.53 25.66 26.58 eigval : 36.42 36.94 44.71 47.31 51.34 66.34 eigval : 74.15 80.25 84.12 92.51 95.76 112.16 eigval : 123.14 130.20 132.82 135.11 144.01 152.71 eigval : 158.40 161.63 170.12 180.26 184.94 193.33 eigval : 198.68 203.22 205.70 213.07 221.49 228.43 eigval : 231.38 233.13 237.75 244.38 247.52 249.50 eigval : 250.88 265.07 266.96 272.93 285.44 291.05 eigval : 303.25 306.13 312.94 316.55 327.30 331.36 eigval : 338.36 342.15 357.38 360.85 376.74 379.54 eigval : 384.25 391.46 396.38 402.92 412.11 417.65 eigval : 422.94 423.85 432.18 435.02 440.00 442.19 eigval : 458.30 460.11 465.84 474.36 481.32 487.92 eigval : 503.81 514.63 522.74 524.81 531.76 534.74 eigval : 537.86 549.49 551.79 570.83 576.58 579.22 eigval : 591.94 600.73 618.32 772.53 785.22 791.97 eigval : 793.85 797.80 802.46 807.52 814.48 821.42 eigval : 821.96 824.51 831.39 841.42 868.94 875.39 eigval : 895.93 901.96 907.51 908.21 919.64 920.44 eigval : 921.71 932.47 935.19 935.34 940.64 944.78 eigval : 946.90 949.51 952.40 953.34 956.06 957.93 eigval : 962.90 964.90 970.37 971.28 977.58 979.33 eigval : 982.28 984.27 986.13 994.43 997.23 999.52 eigval : 1015.69 1019.52 1021.05 1037.57 1040.12 1043.63 eigval : 1047.45 1057.23 1066.86 1073.66 1074.57 1081.85 eigval : 1087.18 1088.40 1090.92 1091.76 1094.35 1102.03 eigval : 1104.68 1106.50 1111.95 1113.78 1117.68 1124.57 eigval : 1127.83 1129.82 1133.22 1137.16 1138.40 1144.51 eigval : 1147.81 1154.58 1154.75 1158.19 1159.40 1167.48 eigval : 1168.21 1174.69 1179.87 1186.51 1192.38 1195.76 eigval : 1196.29 1200.80 1205.53 1206.77 1217.46 1218.66 eigval : 1219.70 1226.58 1226.76 1227.87 1232.91 1234.81 eigval : 1238.87 1242.07 1242.61 1251.99 1252.24 1252.95 eigval : 1255.52 1260.26 1263.19 1263.69 1267.38 1274.58 eigval : 1275.82 1283.86 1286.01 1296.94 1297.75 1301.77 eigval : 1305.71 1310.56 1313.76 1315.06 1318.85 1320.99 eigval : 1321.28 1325.98 1333.83 1338.89 1339.09 1340.31 eigval : 1343.37 1344.87 1345.59 1347.46 1350.38 1350.82 eigval : 1355.08 1355.43 1357.57 1360.35 1361.02 1361.55 eigval : 1362.21 1365.35 1367.01 1369.61 1379.88 1382.43 eigval : 1388.91 1407.61 1409.75 1411.39 1449.85 1456.65 eigval : 1458.57 1460.14 1468.42 1468.94 1473.18 1474.55 eigval : 1475.69 1476.87 1480.09 1483.39 1484.29 1486.75 eigval : 1487.91 1488.13 1488.29 1488.40 1489.51 1490.11 eigval : 1490.33 1491.40 1493.42 1494.38 1495.99 1496.91 eigval : 1498.76 1499.60 1499.75 1502.42 1502.98 1503.65 eigval : 1505.01 1505.61 1505.97 1511.59 1514.99 1515.32 eigval : 1519.34 1532.43 1542.15 2839.26 2843.13 2862.60 eigval : 2883.06 2894.75 2905.37 2908.87 2914.15 2917.97 eigval : 2918.30 2928.32 2936.31 2950.53 2950.83 2952.15 eigval : 2952.99 2954.58 2955.10 2956.45 2957.20 2957.30 eigval : 2958.29 2960.32 2960.70 2961.55 2963.39 2964.37 eigval : 2965.34 2966.79 2967.47 2968.25 2969.43 2970.03 eigval : 2970.65 2971.98 2972.55 2972.98 2973.81 2975.23 eigval : 2976.43 2976.68 2976.76 2977.68 2978.59 2978.91 eigval : 2980.43 2980.59 2980.94 2983.95 2985.39 2985.59 eigval : 2985.94 2987.37 2988.25 2989.55 2993.16 2996.65 eigval : 2999.18 2999.43 3002.25 3016.74 3017.26 3019.56 eigval : 3021.46 3026.01 3027.73 3032.09 3034.43 3036.75 eigval : 3037.78 3041.78 3046.85 3048.60 3049.70 3057.59 eigval : 3339.72 3360.87 3364.62 reduced masses (amu) 1: 20.66 2: 14.03 3: 13.69 4: 18.61 5: 20.08 6: 12.28 7: 12.56 8: 15.91 9: 10.60 10: 10.42 11: 11.51 12: 11.99 13: 13.49 14: 9.57 15: 10.39 16: 14.86 17: 8.93 18: 10.58 19: 9.69 20: 10.61 21: 11.36 22: 12.18 23: 12.49 24: 11.37 25: 12.74 26: 15.68 27: 16.85 28: 17.38 29: 12.41 30: 13.84 31: 11.44 32: 10.56 33: 13.40 34: 12.19 35: 13.07 36: 6.54 37: 5.04 38: 7.90 39: 8.41 40: 8.80 41: 7.19 42: 8.88 43: 8.92 44: 13.17 45: 13.44 46: 8.47 47: 16.86 48: 10.32 49: 6.11 50: 8.05 51: 8.80 52: 19.06 53: 15.17 54: 34.02 55: 12.09 56: 17.12 57: 9.87 58: 18.62 59: 8.07 60: 10.02 61: 11.94 62: 7.21 63: 6.47 64: 9.26 65: 6.28 66: 12.04 67: 7.85 68: 8.50 69: 7.65 70: 8.68 71: 8.92 72: 8.71 73: 8.11 74: 8.65 75: 9.12 76: 8.30 77: 8.96 78: 8.92 79: 9.49 80: 9.46 81: 9.58 82: 7.94 83: 8.83 84: 9.00 85: 9.40 86: 7.67 87: 6.20 88: 7.09 89: 5.04 90: 8.48 91: 8.12 92: 11.71 93: 10.74 94: 9.02 95: 9.10 96: 8.49 97: 8.55 98: 7.62 99: 8.53 100: 7.02 101: 3.79 102: 3.76 103: 3.57 104: 8.53 105: 3.76 106: 8.62 107: 4.27 108: 6.31 109: 4.56 110: 8.75 111: 6.18 112: 7.46 113: 6.70 114: 6.59 115: 6.21 116: 7.64 117: 7.93 118: 7.88 119: 7.34 120: 6.57 121: 6.64 122: 6.56 123: 4.70 124: 5.56 125: 5.62 126: 6.24 127: 5.59 128: 5.53 129: 6.50 130: 6.07 131: 7.85 132: 6.58 133: 7.20 134: 7.26 135: 7.16 136: 6.89 137: 6.65 138: 6.76 139: 6.79 140: 6.21 141: 6.80 142: 4.63 143: 5.54 144: 6.43 145: 4.32 146: 5.47 147: 5.30 148: 7.95 149: 7.87 150: 7.13 151: 7.72 152: 8.36 153: 8.76 154: 2.12 155: 8.82 156: 9.45 157: 7.36 158: 6.31 159: 5.56 160: 8.30 161: 8.48 162: 7.10 163: 6.46 164: 7.37 165: 5.66 166: 3.02 167: 2.13 168: 6.95 169: 6.99 170: 7.13 171: 7.79 172: 7.63 173: 7.63 174: 7.82 175: 8.30 176: 8.44 177: 7.40 178: 6.71 179: 5.81 180: 7.73 181: 8.08 182: 6.78 183: 7.11 184: 5.34 185: 6.19 186: 5.67 187: 6.78 188: 4.65 189: 5.14 190: 6.87 191: 6.52 192: 5.20 193: 5.59 194: 6.47 195: 4.52 196: 4.18 197: 4.55 198: 4.58 199: 5.05 200: 3.47 201: 5.15 202: 3.73 203: 4.81 204: 2.99 205: 2.92 206: 3.96 207: 4.37 208: 3.60 209: 3.48 210: 4.62 211: 3.80 212: 3.53 213: 3.82 214: 3.60 215: 3.36 216: 3.73 217: 3.34 218: 3.85 219: 3.66 220: 3.82 221: 3.25 222: 3.53 223: 3.68 224: 3.81 225: 3.88 226: 4.33 227: 4.25 228: 4.31 229: 4.06 230: 4.44 231: 4.13 232: 3.92 233: 4.68 234: 4.13 235: 4.91 236: 5.00 237: 4.97 238: 5.22 239: 4.88 240: 4.83 241: 4.73 242: 5.31 243: 5.51 244: 4.70 245: 3.25 246: 3.27 247: 3.16 248: 2.90 249: 2.93 250: 2.90 251: 1.93 252: 1.68 253: 1.85 254: 1.89 255: 1.75 256: 1.79 257: 1.72 258: 1.80 259: 1.87 260: 1.74 261: 1.80 262: 1.71 263: 1.88 264: 1.91 265: 1.81 266: 1.86 267: 1.72 268: 1.82 269: 1.88 270: 1.83 271: 1.82 272: 1.82 273: 1.79 274: 1.88 275: 1.67 276: 1.71 277: 1.90 278: 1.87 279: 1.66 280: 1.82 281: 1.90 282: 1.95 283: 1.80 284: 1.73 285: 1.83 286: 1.70 287: 1.95 288: 1.94 289: 1.66 290: 1.67 291: 1.65 292: 1.76 293: 1.76 294: 1.77 295: 1.74 296: 1.73 297: 1.74 298: 1.74 299: 1.75 300: 1.75 301: 1.74 302: 1.76 303: 1.77 304: 1.88 305: 1.90 306: 1.90 307: 1.93 308: 1.82 309: 1.73 310: 1.82 311: 1.87 312: 1.74 313: 1.92 314: 1.69 315: 1.91 316: 1.90 317: 1.67 318: 1.95 319: 1.83 320: 1.90 321: 1.78 322: 1.96 323: 1.59 324: 1.72 325: 1.69 326: 1.69 327: 1.63 328: 1.73 329: 1.84 330: 1.59 331: 1.75 332: 1.70 333: 1.63 334: 1.63 335: 1.75 336: 1.73 337: 1.59 338: 1.74 339: 1.65 340: 1.57 341: 1.60 342: 1.58 343: 1.56 344: 1.55 345: 1.83 346: 1.52 347: 1.56 348: 1.58 349: 1.61 350: 1.57 351: 1.51 352: 1.78 353: 1.82 354: 1.90 355: 1.83 356: 1.81 357: 1.86 358: 1.78 359: 1.91 360: 1.84 361: 1.69 362: 1.63 363: 1.42 364: 1.45 365: 1.51 366: 1.59 367: 1.80 368: 1.98 369: 1.54 IR intensities (km·mol⁻¹) 1: 1.26 2: 0.44 3: 0.55 4: 1.10 5: 1.74 6: 0.39 7: 0.26 8: 0.81 9: 0.14 10: 0.05 11: 0.36 12: 0.53 13: 0.54 14: 0.06 15: 0.03 16: 0.71 17: 0.16 18: 0.10 19: 0.28 20: 0.57 21: 1.30 22: 1.28 23: 2.51 24: 0.85 25: 0.26 26: 1.99 27: 0.64 28: 0.79 29: 1.32 30: 2.13 31: 0.92 32: 1.81 33: 2.91 34: 1.50 35: 3.09 36: 5.12 37: 0.86 38: 1.33 39: 3.41 40: 6.31 41: 0.73 42: 1.20 43: 1.76 44: 1.67 45: 7.59 46: 1.38 47: 2.33 48: 4.52 49: 4.75 50: 0.24 51: 0.74 52: 7.80 53: 0.30 54: 34.02 55: 4.21 56: 15.26 57: 3.89 58: 26.75 59: 5.39 60: 4.04 61: 11.60 62: 0.70 63: 1.33 64: 5.60 65: 3.16 66: 12.38 67: 13.07 68: 1.51 69: 1.24 70: 3.69 71: 4.87 72: 0.22 73: 0.16 74: 1.97 75: 1.60 76: 1.41 77: 0.62 78: 1.06 79: 1.40 80: 2.81 81: 2.09 82: 3.19 83: 2.63 84: 0.41 85: 0.78 86: 14.62 87: 57.36 88: 44.31 89: 53.68 90: 25.96 91: 1.55 92: 22.97 93: 40.69 94: 1.77 95: 4.32 96: 16.18 97: 13.19 98: 0.76 99: 4.39 100: 4.63 101: 6.67 102: 6.22 103: 2.16 104: 21.32 105: 14.98 106: 30.15 107: 18.99 108: 5.45 109: 0.20 110: 4.47 111: 1.92 112: 3.99 113: 15.10 114: 5.86 115: 4.02 116: 0.77 117: 3.24 118: 2.73 119: 2.26 120: 2.01 121: 1.83 122: 2.15 123: 4.92 124: 1.41 125: 1.96 126: 1.03 127: 11.26 128: 6.78 129: 1.14 130: 0.30 131: 1.05 132: 2.66 133: 4.17 134: 1.31 135: 0.77 136: 3.54 137: 2.73 138: 11.90 139: 11.23 140: 11.54 141: 8.08 142: 1.41 143: 12.34 144: 24.46 145: 0.97 146: 1.80 147: 4.41 148: 4.74 149: 7.35 150: 2.56 151: 13.32 152: 8.49 153: 11.10 154: 0.26 155: 4.21 156: 6.97 157: 2.71 158: 14.65 159: 21.45 160: 12.19 161: 24.43 162: 17.18 163: 4.93 164: 4.79 165: 5.04 166: 0.59 167: 2.72 168: 5.42 169: 16.47 170: 3.52 171: 12.72 172: 3.08 173: 4.08 174: 0.16 175: 1.74 176: 15.62 177: 20.70 178: 2.36 179: 12.66 180: 17.81 181: 37.12 182: 8.90 183: 19.97 184: 11.80 185: 45.13 186: 28.38 187: 77.81 188: 23.90 189: 4.95 190: 7.96 191: 28.59 192: 18.82 193: 21.84 194: 25.95 195: 14.82 196: 5.21 197: 10.32 198: 25.84 199: 26.42 200: 6.05 201: 19.00 202: 2.97 203: 17.76 204: 4.22 205: 3.31 206:100.96 207: 49.51 208:140.18 209: 37.40 210: 15.67 211: 6.37 212: 27.45 213: 15.45 214: 18.75 215: 2.83 216: 1.29 217: 1.18 218: 6.74 219: 2.15 220: 5.41 221: 1.26 222: 3.12 223: 0.30 224: 9.60 225: 6.25 226: 9.53 227: 8.24 228: 12.31 229: 4.23 230: 6.92 231: 8.93 232: 1.79 233: 1.62 234: 4.45 235: 3.13 236: 3.19 237: 1.52 238: 1.51 239: 2.59 240: 2.05 241: 1.42 242: 0.43 243: 2.19 244: 2.89 245: 2.19 246: 11.09 247: 5.22 248: 3.82 249: 1.54 250: 1.96 251: 3.49 252: 20.06 253: 2.27 254: 0.21 255: 1.26 256: 4.80 257: 1.10 258: 2.98 259: 6.16 260: 4.41 261: 5.49 262: 0.71 263: 3.14 264: 1.76 265: 2.06 266: 0.78 267: 1.01 268: 0.52 269: 0.30 270: 1.39 271: 2.14 272: 3.06 273: 3.64 274: 0.89 275: 4.87 276: 9.51 277: 1.45 278: 1.03 279: 8.86 280: 2.70 281: 0.44 282: 0.13 283: 0.06 284: 2.43 285: 3.62 286: 1.31 287: 0.73 288: 0.48 289: 10.19 290: 42.74 291: 53.47 292: 30.08 293: 44.31 294: 39.21 295: 85.76 296: 61.86 297: 31.05 298: 68.48 299: 55.77 300: 74.85 301: 50.57 302: 52.75 303: 51.70 304: 34.97 305: 6.43 306: 22.45 307: 4.48 308: 6.71 309: 45.20 310: 36.53 311: 3.42 312: 64.10 313: 12.14 314: 45.88 315: 20.75 316: 6.48 317: 36.36 318: 23.89 319: 98.63 320: 93.26 321: 1.65 322: 21.65 323: 20.22 324: 3.11 325: 6.12 326: 56.16 327:154.88 328:177.98 329: 57.09 330: 47.08 331: 38.11 332:175.86 333:161.58 334: 48.48 335: 11.01 336: 32.68 337:222.96 338: 55.68 339:137.99 340:218.36 341: 74.38 342:149.75 343:123.41 344:118.71 345:212.68 346: 56.42 347: 84.23 348:106.52 349:104.88 350: 33.90 351:101.90 352: 47.75 353: 0.41 354: 27.97 355: 96.21 356: 52.32 357: 25.33 358: 8.15 359: 21.37 360: 74.83 361: 83.77 362: 60.53 363: 66.77 364: 68.63 365: 56.88 366: 38.15 367: 58.68 368: 67.62 369: 61.65 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 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: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 363 : : # 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 11.17 -2.32278 ( 0.25%) -1.50043 ( 99.75%) -1.50247 2 14.53 -2.16718 ( 0.71%) -1.42261 ( 99.29%) -1.42788 3 18.26 -2.03194 ( 1.75%) -1.35496 ( 98.25%) -1.36679 4 24.53 -1.85718 ( 5.47%) -1.26752 ( 94.53%) -1.29980 5 25.66 -1.83040 ( 6.49%) -1.25411 ( 93.51%) -1.29151 6 26.58 -1.80960 ( 7.40%) -1.24369 ( 92.60%) -1.28556 7 36.42 -1.62334 ( 21.97%) -1.15039 ( 78.03%) -1.25431 8 36.94 -1.61495 ( 22.96%) -1.14618 ( 77.04%) -1.25382 9 44.71 -1.50232 ( 38.99%) -1.08969 ( 61.01%) -1.25058 10 47.31 -1.46889 ( 44.50%) -1.07291 ( 55.50%) -1.24911 11 51.34 -1.42074 ( 52.64%) -1.04872 ( 47.36%) -1.24454 12 66.34 -1.26984 ( 75.60%) -0.97277 ( 24.40%) -1.19737 13 74.15 -1.20454 ( 82.87%) -0.93980 ( 17.13%) -1.15918 14 80.25 -1.15820 ( 86.91%) -0.91637 ( 13.09%) -1.12654 15 84.12 -1.13072 ( 88.90%) -0.90245 ( 11.10%) -1.10539 16 92.51 -1.07521 ( 92.14%) -0.87427 ( 7.86%) -1.05941 17 95.76 -1.05512 ( 93.08%) -0.86405 ( 6.92%) -1.04190 18 112.16 -0.96340 ( 96.20%) -0.81722 ( 3.80%) -0.95784 19 123.14 -0.90951 ( 97.35%) -0.78955 ( 2.65%) -0.90634 20 130.20 -0.87750 ( 97.87%) -0.77304 ( 2.13%) -0.87527 21 132.82 -0.86606 ( 98.03%) -0.76712 ( 1.97%) -0.86411 22 135.11 -0.85628 ( 98.16%) -0.76206 ( 1.84%) -0.85454 23 144.01 -0.81988 ( 98.57%) -0.74316 ( 1.43%) -0.81878 24 152.71 -0.78656 ( 98.86%) -0.72578 ( 1.14%) -0.78587 25 158.40 -0.76588 ( 99.02%) -0.71495 ( 0.98%) -0.76538 26 161.63 -0.75452 ( 99.09%) -0.70898 ( 0.91%) -0.75410 27 170.12 -0.72575 ( 99.26%) -0.69381 ( 0.74%) -0.72551 28 180.26 -0.69341 ( 99.41%) -0.67665 ( 0.59%) -0.69331 29 184.94 -0.67916 ( 99.47%) -0.66906 ( 0.53%) -0.67911 30 193.33 -0.65465 ( 99.55%) -0.65592 ( 0.45%) -0.65465 31 198.68 -0.63963 ( 99.60%) -0.64784 ( 0.40%) -0.63966 32 203.22 -0.62722 ( 99.63%) -0.64113 ( 0.37%) -0.62727 33 205.70 -0.62061 ( 99.65%) -0.63755 ( 0.35%) -0.62067 34 213.07 -0.60144 ( 99.70%) -0.62712 ( 0.30%) -0.60152 35 221.49 -0.58046 ( 99.74%) -0.61563 ( 0.26%) -0.58055 36 228.43 -0.56389 ( 99.77%) -0.60650 ( 0.23%) -0.56398 37 231.38 -0.55701 ( 99.78%) -0.60269 ( 0.22%) -0.55711 38 233.13 -0.55298 ( 99.79%) -0.60046 ( 0.21%) -0.55308 39 237.75 -0.54254 ( 99.80%) -0.59465 ( 0.20%) -0.54264 40 244.38 -0.52795 ( 99.83%) -0.58650 ( 0.17%) -0.52806 41 247.52 -0.52123 ( 99.83%) -0.58272 ( 0.17%) -0.52133 42 249.50 -0.51702 ( 99.84%) -0.58036 ( 0.16%) -0.51712 43 250.88 -0.51412 ( 99.84%) -0.57872 ( 0.16%) -0.51423 44 265.07 -0.48543 ( 99.87%) -0.56242 ( 0.13%) -0.48552 45 266.96 -0.48175 ( 99.88%) -0.56032 ( 0.12%) -0.48184 46 272.93 -0.47035 ( 99.89%) -0.55377 ( 0.11%) -0.47045 47 285.44 -0.44748 ( 99.91%) -0.54049 ( 0.09%) -0.44756 48 291.05 -0.43764 ( 99.91%) -0.53473 ( 0.09%) -0.43772 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.498E+23 30325.657 188.212 187.320 ROT 0.696E+08 888.752 2.981 38.867 INT 0.346E+31 31214.410 191.193 226.187 TR 0.184E+29 1481.254 4.968 45.553 TOT 32695.6637 196.1608 271.7399 1136.9597 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.521039E-01 0.117383E+01 0.129112E+00 0.104472E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -138.858570604882 Eh :: ::.................................................:: :: total energy -139.903291201075 Eh :: :: zero point energy 1.121729128282 Eh :: :: G(RRHO) w/o ZPVE -0.077008532089 Eh :: :: G(RRHO) contrib. 1.044720596193 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -139.903291201075 Eh | | TOTAL ENTHALPY -138.729458216150 Eh | | TOTAL FREE ENERGY -138.858570604882 Eh | | GRADIENT NORM 0.000382802442 Eh/α | | HOMO-LUMO GAP 2.427827011621 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:51:01.492 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 2.449 sec * cpu-time: 0 d, 0 h, 8 min, 3.276 sec * ratio c/w: 7.739 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.237 sec * cpu-time: 0 d, 0 h, 0 min, 1.884 sec * ratio c/w: 7.956 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.967 sec * cpu-time: 0 d, 0 h, 0 min, 45.386 sec * ratio c/w: 7.606 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 55.921 sec * cpu-time: 0 d, 0 h, 7 min, 13.993 sec * ratio c/w: 7.761 speedup