----------------------------------------------------------- | ===================== | | 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 09:49:59.012 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222 # atoms in fragment 1/2: 117 5 fragment masses (1/2) : 693.98 31.04 CMA distance (Bohr) : 4.793 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 266 : : # atomic orbitals 265 : : # shells 169 : : # electrons 267 : : 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 -143.6087039 -0.143609E+03 0.544E-05 1.76 0.0 T 2 -143.6087039 0.656826E-10 0.976E-05 1.76 92.8 T 3 -143.6087039 -0.910063E-10 0.199E-05 1.76 454.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7130207 -19.4023 ... ... ... ... 128 2.0000 -0.4138928 -11.2626 129 2.0000 -0.4136946 -11.2572 130 2.0000 -0.4010394 -10.9128 131 2.0000 -0.3926114 -10.6835 132 2.0000 -0.3798322 -10.3358 133 2.0000 -0.3765043 -10.2452 134 1.0000 -0.3567970 -9.7089 (HOMO) 135 -0.2919535 -7.9445 (LUMO) 136 -0.2629625 -7.1556 137 -0.2272665 -6.1842 138 -0.2137783 -5.8172 139 -0.1229205 -3.3448 ... ... ... 265 1.6646277 45.2968 ------------------------------------------------------------- HL-Gap 0.0648435 Eh 1.7645 eV Fermi-level -0.3455059 Eh -9.4017 eV SCC (total) 0 d, 0 h, 0 min, 0.113 sec SCC setup ... 0 min, 0.003 sec ( 2.452%) Dispersion ... 0 min, 0.002 sec ( 1.867%) classical contributions ... 0 min, 0.000 sec ( 0.234%) integral evaluation ... 0 min, 0.011 sec ( 9.874%) iterations ... 0 min, 0.031 sec ( 27.517%) molecular gradient ... 0 min, 0.065 sec ( 57.309%) printout ... 0 min, 0.001 sec ( 0.725%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.815191183761 Eh :: :: total w/o Gsasa/hb -141.776994601765 Eh :: :: gradient norm 0.092891612506 Eh/a0 :: :: HOMO-LUMO gap 1.764480137254 eV :: ::.................................................:: :: SCC energy -143.608703907014 Eh :: :: -> isotropic ES 0.111763118681 Eh :: :: -> anisotropic ES 0.030300618287 Eh :: :: -> anisotropic XC 0.088757672246 Eh :: :: -> dispersion -0.149578328003 Eh :: :: -> Gsolv -0.078830607018 Eh :: :: -> Gelec -0.040634025023 Eh :: :: -> Gsasa -0.042720461867 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.784344544684 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000045991 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 366 : : ANC micro-cycles 20 : : degrees of freedom 360 : :.................................................: : 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 9.9914261613696584E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010017 0.010037 0.010109 0.010241 0.010271 0.010380 0.010471 0.010566 0.010583 0.010671 0.010728 Highest eigenvalues 1.332277 1.338472 1.355366 1.375955 1.389950 2.139574 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.6087039 -0.143609E+03 0.238E-05 1.76 0.0 T 2 -143.6087039 0.248122E-10 0.531E-05 1.76 170.6 T 3 -143.6087039 -0.321734E-10 0.513E-06 1.76 1764.5 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.065 sec * total energy : -141.8151912 Eh change -0.2330580E-11 Eh gradient norm : 0.0928913 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3440016 α lambda -0.1805799E-01 maximum displ.: 0.1367619 α in ANC's #86, #149, #228, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.6958890 -0.143696E+03 0.167E-01 1.94 0.0 T 2 -143.6954945 0.394542E-03 0.250E-01 1.94 1.0 T 3 -143.6961718 -0.677313E-03 0.681E-02 1.94 1.0 T 4 -143.6961653 0.644368E-05 0.500E-02 1.94 1.0 T 5 -143.6961880 -0.226954E-04 0.221E-02 1.94 1.0 T 6 -143.6961923 -0.424705E-05 0.497E-03 1.94 1.8 T 7 -143.6961924 -0.165798E-06 0.419E-03 1.94 2.2 T 8 -143.6961928 -0.393319E-06 0.233E-03 1.94 3.9 T 9 -143.6961929 -0.448390E-07 0.110E-03 1.94 8.2 T 10 -143.6961929 -0.372587E-07 0.417E-04 1.94 21.7 T 11 -143.6961929 -0.880476E-09 0.323E-04 1.94 28.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.063 sec * total energy : -141.8272576 Eh change -0.1206638E-01 Eh gradient norm : 0.0359454 Eh/α predicted -0.1009899E-01 ( -16.30%) displ. norm : 0.3181331 α lambda -0.5150251E-02 maximum displ.: 0.1390772 α in ANC's #86, #17, #53, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.7456189 -0.143746E+03 0.155E-01 2.07 0.0 T 2 -143.7455245 0.944802E-04 0.253E-01 2.09 1.0 T 3 -143.7457772 -0.252730E-03 0.510E-02 2.07 1.0 T 4 -143.7457722 0.494260E-05 0.492E-02 2.08 1.0 T 5 -143.7457849 -0.126202E-04 0.171E-02 2.08 1.0 T 6 -143.7457873 -0.246533E-05 0.437E-03 2.08 2.1 T 7 -143.7457872 0.101905E-06 0.518E-03 2.08 1.7 T 8 -143.7457877 -0.442779E-06 0.190E-03 2.08 4.8 T 9 -143.7457877 0.338304E-08 0.109E-03 2.08 8.3 T 10 -143.7457877 -0.322604E-07 0.351E-04 2.08 25.8 T 11 -143.7457877 0.209022E-08 0.374E-04 2.08 24.2 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.065 sec * total energy : -141.8298849 Eh change -0.2627353E-02 Eh gradient norm : 0.0148585 Eh/α predicted -0.2841464E-02 ( 8.15%) displ. norm : 0.2936774 α lambda -0.1709235E-02 maximum displ.: 0.1101701 α in ANC's #17, #52, #86, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.7536931 -0.143754E+03 0.150E-01 2.05 0.0 T 2 -143.7536478 0.452940E-04 0.200E-01 2.05 1.0 T 3 -143.7538228 -0.174976E-03 0.547E-02 2.05 1.0 T 4 -143.7538305 -0.779040E-05 0.315E-02 2.05 1.0 T 5 -143.7538394 -0.882095E-05 0.111E-02 2.05 1.0 T 6 -143.7538403 -0.975757E-06 0.435E-03 2.05 2.1 T 7 -143.7538402 0.953316E-07 0.464E-03 2.05 2.0 T 8 -143.7538405 -0.282167E-06 0.103E-03 2.05 8.8 T 9 -143.7538405 -0.553933E-08 0.848E-04 2.05 10.7 T 10 -143.7538405 -0.190618E-07 0.490E-04 2.05 18.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.064 sec * total energy : -141.8299445 Eh change -0.5955587E-04 Eh gradient norm : 0.0185199 Eh/α predicted -0.9283271E-03 (1458.75%) displ. norm : 0.1638982 α lambda -0.1487238E-02 maximum displ.: 0.0665753 α in ANC's #17, #18, #13, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.7470274 -0.143747E+03 0.996E-02 2.05 0.0 T 2 -143.7467079 0.319408E-03 0.176E-01 2.06 1.0 T 3 -143.7471691 -0.461147E-03 0.349E-02 2.05 1.0 T 4 -143.7471611 0.803212E-05 0.394E-02 2.05 1.0 T 5 -143.7471753 -0.142557E-04 0.943E-03 2.05 1.0 T 6 -143.7471771 -0.175780E-05 0.333E-03 2.05 2.7 T 7 -143.7471767 0.384846E-06 0.324E-03 2.05 2.8 T 8 -143.7471772 -0.500544E-06 0.856E-04 2.05 10.6 T 9 -143.7471772 -0.363075E-07 0.487E-04 2.05 18.6 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.065 sec * total energy : -141.8308301 Eh change -0.8856219E-03 Eh gradient norm : 0.0053330 Eh/α predicted -0.7635983E-03 ( -13.78%) displ. norm : 0.2031616 α lambda -0.3784313E-03 maximum displ.: 0.1019424 α in ANC's #17, #13, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.7443301 -0.143744E+03 0.305E-02 2.05 0.0 T 2 -143.7443171 0.130156E-04 0.470E-02 2.05 1.0 T 3 -143.7443363 -0.191604E-04 0.134E-02 2.05 1.0 T 4 -143.7443360 0.297406E-06 0.122E-02 2.05 1.0 T 5 -143.7443369 -0.911713E-06 0.307E-03 2.05 3.0 T 6 -143.7443369 -0.451510E-07 0.212E-03 2.05 4.3 T 7 -143.7443370 -0.545608E-07 0.729E-04 2.05 12.4 T 8 -143.7443370 -0.165313E-07 0.448E-04 2.05 20.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.063 sec * total energy : -141.8311272 Eh change -0.2971208E-03 Eh gradient norm : 0.0038837 Eh/α predicted -0.1970273E-03 ( -33.69%) displ. norm : 0.3858083 α lambda -0.4777019E-03 maximum displ.: 0.1744461 α in ANC's #17, #13, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.7426077 -0.143743E+03 0.503E-02 2.04 0.0 T 2 -143.7425897 0.179427E-04 0.812E-02 2.04 1.0 T 3 -143.7426238 -0.340912E-04 0.202E-02 2.04 1.0 T 4 -143.7426240 -0.198114E-06 0.175E-02 2.04 1.0 T 5 -143.7426252 -0.121852E-05 0.550E-03 2.04 1.6 T 6 -143.7426253 -0.820781E-07 0.334E-03 2.04 2.7 T 7 -143.7426255 -0.134189E-06 0.189E-03 2.04 4.8 T 8 -143.7426255 -0.646608E-07 0.707E-04 2.04 12.8 T 9 -143.7426255 -0.631937E-08 0.219E-04 2.04 41.4 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.063 sec * total energy : -141.8314743 Eh change -0.3470767E-03 Eh gradient norm : 0.0050596 Eh/α predicted -0.2744308E-03 ( -20.93%) displ. norm : 0.3534988 α lambda -0.3003319E-03 maximum displ.: 0.1586439 α in ANC's #13, #17, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.7435865 -0.143744E+03 0.460E-02 2.03 0.0 T 2 -143.7435783 0.817730E-05 0.721E-02 2.04 1.0 T 3 -143.7436019 -0.236370E-04 0.179E-02 2.04 1.0 T 4 -143.7436013 0.640103E-06 0.150E-02 2.04 1.0 T 5 -143.7436031 -0.179534E-05 0.581E-03 2.04 1.6 T 6 -143.7436034 -0.279473E-06 0.272E-03 2.04 3.3 T 7 -143.7436034 -0.532444E-07 0.179E-03 2.04 5.0 T 8 -143.7436035 -0.579110E-07 0.830E-04 2.04 10.9 T 9 -143.7436035 -0.177472E-07 0.241E-04 2.04 37.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.064 sec * total energy : -141.8317025 Eh change -0.2281730E-03 Eh gradient norm : 0.0047480 Eh/α predicted -0.1689349E-03 ( -25.96%) displ. norm : 0.3448936 α lambda -0.2510413E-03 maximum displ.: 0.1618331 α in ANC's #13, #8, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.7460921 -0.143746E+03 0.536E-02 2.03 0.0 T 2 -143.7460810 0.111251E-04 0.689E-02 2.03 1.0 T 3 -143.7461175 -0.365076E-04 0.229E-02 2.03 1.0 T 4 -143.7461187 -0.119741E-05 0.117E-02 2.03 1.0 T 5 -143.7461203 -0.161898E-05 0.544E-03 2.03 1.7 T 6 -143.7461205 -0.124466E-06 0.359E-03 2.03 2.5 T 7 -143.7461207 -0.211486E-06 0.167E-03 2.03 5.4 T 8 -143.7461207 -0.507370E-07 0.760E-04 2.03 11.9 T 9 -143.7461207 -0.887138E-08 0.392E-04 2.03 23.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.064 sec * total energy : -141.8318927 Eh change -0.1902661E-03 Eh gradient norm : 0.0031043 Eh/α predicted -0.1404564E-03 ( -26.18%) displ. norm : 0.3094212 α lambda -0.1886959E-03 maximum displ.: 0.1487835 α in ANC's #13, #8, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.7484095 -0.143748E+03 0.488E-02 2.02 0.0 T 2 -143.7483990 0.105068E-04 0.510E-02 2.02 1.0 T 3 -143.7484291 -0.300942E-04 0.241E-02 2.02 1.0 T 4 -143.7484349 -0.580062E-05 0.837E-03 2.02 1.1 T 5 -143.7484357 -0.870779E-06 0.661E-03 2.02 1.4 T 6 -143.7484361 -0.316718E-06 0.246E-03 2.02 3.7 T 7 -143.7484361 0.993609E-08 0.151E-03 2.02 6.0 T 8 -143.7484361 -0.193035E-07 0.995E-04 2.02 9.1 T 9 -143.7484361 -0.205325E-07 0.375E-04 2.02 24.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.064 sec * total energy : -141.8320294 Eh change -0.1366894E-03 Eh gradient norm : 0.0025667 Eh/α predicted -0.1033922E-03 ( -24.36%) displ. norm : 0.2414718 α lambda -0.1193295E-03 maximum displ.: 0.1141291 α in ANC's #13, #8, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.7494981 -0.143749E+03 0.338E-02 2.01 0.0 T 2 -143.7494976 0.487444E-06 0.293E-02 2.00 1.0 T 3 -143.7495048 -0.712789E-05 0.195E-02 2.01 1.0 T 4 -143.7495090 -0.426401E-05 0.970E-03 2.01 1.0 T 5 -143.7495104 -0.135089E-05 0.590E-03 2.01 1.5 T 6 -143.7495106 -0.195256E-06 0.174E-03 2.01 5.2 T 7 -143.7495106 0.773358E-08 0.123E-03 2.01 7.4 T 8 -143.7495106 -0.132862E-07 0.804E-04 2.01 11.3 T 9 -143.7495106 -0.117563E-07 0.264E-04 2.01 34.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.064 sec * total energy : -141.8321186 Eh change -0.8921804E-04 Eh gradient norm : 0.0029869 Eh/α predicted -0.6314735E-04 ( -29.22%) displ. norm : 0.2402118 α lambda -0.1056338E-03 maximum displ.: 0.1046320 α in ANC's #8, #13, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.7491641 -0.143749E+03 0.371E-02 2.00 0.0 T 2 -143.7491691 -0.497238E-05 0.348E-02 1.99 1.0 T 3 -143.7491753 -0.617542E-05 0.197E-02 1.99 1.0 T 4 -143.7491767 -0.145918E-05 0.102E-02 1.99 1.0 T 5 -143.7491779 -0.120790E-05 0.506E-03 1.99 1.8 T 6 -143.7491781 -0.134545E-06 0.203E-03 1.99 4.4 T 7 -143.7491781 0.248798E-08 0.111E-03 1.99 8.2 T 8 -143.7491781 -0.197960E-07 0.628E-04 1.99 14.4 T 9 -143.7491781 -0.686458E-08 0.294E-04 1.99 30.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.066 sec * total energy : -141.8321969 Eh change -0.7828498E-04 Eh gradient norm : 0.0037553 Eh/α predicted -0.5586872E-04 ( -28.63%) displ. norm : 0.2330991 α lambda -0.1007962E-03 maximum displ.: 0.1005106 α in ANC's #8, #13, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.7489772 -0.143749E+03 0.246E-02 1.99 0.0 T 2 -143.7489667 0.105056E-04 0.258E-02 1.99 1.0 T 3 -143.7489818 -0.150713E-04 0.193E-02 1.99 1.0 T 4 -143.7489842 -0.240843E-05 0.971E-03 1.99 1.0 T 5 -143.7489858 -0.162784E-05 0.541E-03 1.99 1.7 T 6 -143.7489862 -0.420237E-06 0.111E-03 1.99 8.1 T 7 -143.7489862 -0.569850E-08 0.755E-04 1.99 12.0 T 8 -143.7489862 -0.836835E-08 0.600E-04 1.99 15.1 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.064 sec * total energy : -141.8322572 Eh change -0.6029221E-04 Eh gradient norm : 0.0028965 Eh/α predicted -0.5313770E-04 ( -11.87%) displ. norm : 0.2430496 α lambda -0.9377640E-04 maximum displ.: 0.1017257 α in ANC's #8, #13, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.7462715 -0.143746E+03 0.568E-02 1.98 0.0 T 2 -143.7462839 -0.124028E-04 0.647E-02 1.98 1.0 T 3 -143.7463031 -0.191483E-04 0.245E-02 1.97 1.0 T 4 -143.7463050 -0.194302E-05 0.120E-02 1.98 1.0 T 5 -143.7463074 -0.234520E-05 0.402E-03 1.97 2.3 T 6 -143.7463074 -0.384080E-08 0.342E-03 1.97 2.6 T 7 -143.7463074 -0.729661E-07 0.121E-03 1.97 7.5 T 8 -143.7463075 -0.465421E-07 0.560E-04 1.97 16.2 T 9 -143.7463075 -0.411552E-08 0.419E-04 1.97 21.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.064 sec * total energy : -141.8322827 Eh change -0.2549359E-04 Eh gradient norm : 0.0062791 Eh/α predicted -0.4966241E-04 ( 94.80%) displ. norm : 0.0643114 α lambda -0.6688804E-04 maximum displ.: 0.0254983 α in ANC's #13, #22, #11, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.7475675 -0.143748E+03 0.197E-02 1.98 0.0 T 2 -143.7475566 0.108845E-04 0.266E-02 1.99 1.0 T 3 -143.7475742 -0.175886E-04 0.115E-02 1.98 1.0 T 4 -143.7475730 0.118553E-05 0.877E-03 1.98 1.0 T 5 -143.7475753 -0.223587E-05 0.231E-03 1.98 3.9 T 6 -143.7475754 -0.121563E-06 0.980E-04 1.98 9.2 T 7 -143.7475754 -0.183462E-09 0.751E-04 1.98 12.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.064 sec * total energy : -141.8323254 Eh change -0.4273770E-04 Eh gradient norm : 0.0021501 Eh/α predicted -0.3358419E-04 ( -21.42%) displ. norm : 0.0720647 α lambda -0.3676336E-04 maximum displ.: 0.0273445 α in ANC's #3, #8, #19, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.7480179 -0.143748E+03 0.150E-02 1.99 0.0 T 2 -143.7480087 0.922764E-05 0.294E-02 1.99 1.0 T 3 -143.7480212 -0.125392E-04 0.536E-03 1.99 1.7 T 4 -143.7480209 0.330582E-06 0.519E-03 1.99 1.7 T 5 -143.7480213 -0.449867E-06 0.160E-03 1.99 5.7 T 6 -143.7480214 -0.659683E-07 0.647E-04 1.99 14.0 T 7 -143.7480214 0.682880E-08 0.648E-04 1.99 14.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.065 sec * total energy : -141.8323538 Eh change -0.2832263E-04 Eh gradient norm : 0.0012082 Eh/α predicted -0.1848014E-04 ( -34.75%) displ. norm : 0.2075741 α lambda -0.4592706E-04 maximum displ.: 0.0875230 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.7486237 -0.143749E+03 0.454E-02 2.00 0.0 T 2 -143.7486106 0.131393E-04 0.695E-02 2.00 1.0 T 3 -143.7486429 -0.323037E-04 0.181E-02 2.00 1.0 T 4 -143.7486435 -0.578914E-06 0.186E-02 2.00 1.0 T 5 -143.7486454 -0.198744E-05 0.457E-03 2.00 2.0 T 6 -143.7486457 -0.223888E-06 0.200E-03 2.00 4.5 T 7 -143.7486457 0.282284E-09 0.163E-03 2.00 5.6 T 8 -143.7486457 -0.390197E-07 0.530E-04 2.00 17.1 T 9 -143.7486457 -0.286158E-08 0.213E-04 2.00 42.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.064 sec * total energy : -141.8323920 Eh change -0.3825592E-04 Eh gradient norm : 0.0017651 Eh/α predicted -0.2340361E-04 ( -38.82%) displ. norm : 0.2080040 α lambda 0.3051613E-04 maximum displ.: 0.0877346 α in ANC's #3, #8, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.7486754 -0.143749E+03 0.440E-02 2.01 0.0 T 2 -143.7486693 0.604443E-05 0.641E-02 2.01 1.0 T 3 -143.7486935 -0.242003E-04 0.181E-02 2.01 1.0 T 4 -143.7486939 -0.399024E-06 0.179E-02 2.01 1.0 T 5 -143.7486961 -0.214487E-05 0.473E-03 2.01 1.9 T 6 -143.7486963 -0.215843E-06 0.197E-03 2.01 4.6 T 7 -143.7486963 0.840279E-08 0.157E-03 2.01 5.8 T 8 -143.7486963 -0.431333E-07 0.477E-04 2.01 19.0 T 9 -143.7486963 -0.219495E-08 0.208E-04 2.01 43.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.065 sec * total energy : -141.8323684 Eh change 0.2360087E-04 Eh gradient norm : 0.0037407 Eh/α predicted 0.1555138E-04 ( -34.11%) displ. norm : 0.0773888 α lambda -0.5031812E-04 maximum displ.: 0.0258484 α in ANC's #19, #3, #27, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.7485713 -0.143749E+03 0.176E-02 2.00 0.0 T 2 -143.7485627 0.856995E-05 0.341E-02 2.00 1.0 T 3 -143.7485747 -0.119785E-04 0.595E-03 2.00 1.5 T 4 -143.7485745 0.167807E-06 0.626E-03 2.00 1.4 T 5 -143.7485749 -0.338226E-06 0.176E-03 2.00 5.2 T 6 -143.7485749 -0.581441E-07 0.805E-04 2.00 11.2 T 7 -143.7485749 0.188328E-08 0.757E-04 2.00 12.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.064 sec * total energy : -141.8324052 Eh change -0.3678463E-04 Eh gradient norm : 0.0022859 Eh/α predicted -0.2531028E-04 ( -31.19%) displ. norm : 0.0543005 α lambda -0.3001348E-04 maximum displ.: 0.0202594 α in ANC's #19, #27, #37, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.7485375 -0.143749E+03 0.125E-02 2.00 0.0 T 2 -143.7485310 0.646235E-05 0.256E-02 1.99 1.0 T 3 -143.7485396 -0.856076E-05 0.418E-03 2.00 2.2 T 4 -143.7485391 0.504396E-06 0.429E-03 2.00 2.1 T 5 -143.7485396 -0.560646E-06 0.140E-03 2.00 6.5 T 6 -143.7485397 -0.534235E-07 0.510E-04 2.00 17.7 T 7 -143.7485397 0.901338E-09 0.484E-04 2.00 18.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -141.8324243 Eh change -0.1912583E-04 Eh gradient norm : 0.0010153 Eh/α predicted -0.1505394E-04 ( -21.29%) displ. norm : 0.0748905 α lambda -0.1189076E-04 maximum displ.: 0.0392896 α in ANC's #3, #12, #1, ... * RMSD in coord.: 0.2653778 α energy gain -0.1723315E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9679841292803929E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010050 0.010137 0.010230 0.010257 0.010396 0.010528 0.010593 0.010606 0.010628 0.010712 Highest eigenvalues 1.397863 1.414052 1.426343 1.436003 1.446577 2.286604 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.7484766 -0.143748E+03 0.127E-02 2.00 0.0 T 2 -143.7484762 0.350724E-06 0.129E-02 2.00 1.0 T 3 -143.7484782 -0.194065E-05 0.900E-03 2.00 1.0 T 4 -143.7484786 -0.458467E-06 0.493E-03 2.00 1.8 T 5 -143.7484790 -0.331142E-06 0.199E-03 2.00 4.5 T 6 -143.7484790 -0.427993E-07 0.628E-04 2.00 14.4 T 7 -143.7484790 0.996437E-09 0.538E-04 2.00 16.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.063 sec * total energy : -141.8324374 Eh change -0.1301729E-04 Eh gradient norm : 0.0009899 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0426653 α lambda -0.1097039E-04 maximum displ.: 0.0255405 α in ANC's #12, #20, #23, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.7483209 -0.143748E+03 0.306E-02 2.01 0.0 T 2 -143.7483212 -0.305480E-06 0.439E-02 2.01 1.0 T 3 -143.7483301 -0.888815E-05 0.108E-02 2.01 1.0 T 4 -143.7483302 -0.935570E-07 0.107E-02 2.01 1.0 T 5 -143.7483312 -0.103417E-05 0.250E-03 2.01 3.6 T 6 -143.7483313 -0.890950E-07 0.933E-04 2.01 9.7 T 7 -143.7483313 0.136231E-07 0.112E-03 2.01 8.1 T 8 -143.7483313 -0.212349E-07 0.394E-04 2.01 23.0 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.064 sec * total energy : -141.8324478 Eh change -0.1040730E-04 Eh gradient norm : 0.0008465 Eh/α predicted -0.5494434E-05 ( -47.21%) displ. norm : 0.0895433 α lambda -0.1825096E-04 maximum displ.: 0.0557938 α in ANC's #12, #9, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.7479692 -0.143748E+03 0.417E-02 2.03 0.0 T 2 -143.7479617 0.744855E-05 0.608E-02 2.03 1.0 T 3 -143.7479848 -0.230964E-04 0.174E-02 2.03 1.0 T 4 -143.7479858 -0.967120E-06 0.150E-02 2.03 1.0 T 5 -143.7479872 -0.143224E-05 0.288E-03 2.03 3.1 T 6 -143.7479873 -0.701420E-07 0.178E-03 2.03 5.1 T 7 -143.7479873 -0.150679E-07 0.174E-03 2.03 5.2 T 8 -143.7479873 -0.277431E-07 0.496E-04 2.03 18.3 T 9 -143.7479873 -0.236108E-08 0.192E-04 2.03 47.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.064 sec * total energy : -141.8324525 Eh change -0.4693671E-05 Eh gradient norm : 0.0020860 Eh/α predicted -0.9158161E-05 ( 95.12%) displ. norm : 0.0375494 α lambda -0.2023065E-04 maximum displ.: 0.0200697 α in ANC's #12, #3, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.7480554 -0.143748E+03 0.106E-02 2.03 0.0 T 2 -143.7480555 -0.955175E-07 0.124E-02 2.03 1.0 T 3 -143.7480567 -0.119962E-05 0.561E-03 2.03 1.6 T 4 -143.7480568 -0.108196E-06 0.400E-03 2.03 2.3 T 5 -143.7480569 -0.145994E-06 0.146E-03 2.03 6.2 T 6 -143.7480570 -0.191298E-07 0.511E-04 2.03 17.7 T 7 -143.7480570 0.269984E-08 0.489E-04 2.03 18.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -141.8324667 Eh change -0.1420198E-04 Eh gradient norm : 0.0014497 Eh/α predicted -0.1012977E-04 ( -28.67%) displ. norm : 0.0723679 α lambda -0.1280146E-04 maximum displ.: 0.0350846 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -143.7484122 -0.143748E+03 0.151E-02 2.04 0.0 T 2 -143.7484124 -0.198305E-06 0.175E-02 2.04 1.0 T 3 -143.7484147 -0.226163E-05 0.791E-03 2.04 1.1 T 4 -143.7484148 -0.167237E-06 0.595E-03 2.04 1.5 T 5 -143.7484152 -0.310330E-06 0.200E-03 2.04 4.5 T 6 -143.7484152 -0.279828E-07 0.816E-04 2.04 11.1 T 7 -143.7484152 0.227752E-08 0.674E-04 2.04 13.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.063 sec * total energy : -141.8324764 Eh change -0.9705844E-05 Eh gradient norm : 0.0007666 Eh/α predicted -0.6419213E-05 ( -33.86%) displ. norm : 0.0558281 α lambda -0.5170191E-05 maximum displ.: 0.0255634 α in ANC's #12, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -143.7483822 -0.143748E+03 0.164E-02 2.05 0.0 T 2 -143.7483829 -0.779795E-06 0.197E-02 2.05 1.0 T 3 -143.7483849 -0.191884E-05 0.776E-03 2.05 1.2 T 4 -143.7483850 -0.178825E-06 0.471E-03 2.05 1.9 T 5 -143.7483853 -0.246829E-06 0.171E-03 2.05 5.3 T 6 -143.7483853 -0.215636E-07 0.778E-04 2.05 11.6 T 7 -143.7483853 0.486892E-09 0.726E-04 2.05 12.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.064 sec * total energy : -141.8324828 Eh change -0.6420136E-05 Eh gradient norm : 0.0006341 Eh/α predicted -0.2589036E-05 ( -59.67%) displ. norm : 0.1215645 α lambda -0.1047926E-04 maximum displ.: 0.0547046 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -143.7484966 -0.143748E+03 0.219E-02 2.06 0.0 T 2 -143.7484975 -0.919805E-06 0.260E-02 2.06 1.0 T 3 -143.7485005 -0.298421E-05 0.113E-02 2.06 1.0 T 4 -143.7485009 -0.388160E-06 0.547E-03 2.06 1.7 T 5 -143.7485012 -0.345328E-06 0.228E-03 2.06 4.0 T 6 -143.7485012 -0.294953E-07 0.123E-03 2.06 7.4 T 7 -143.7485012 -0.585561E-08 0.929E-04 2.06 9.8 T 8 -143.7485012 -0.787119E-08 0.233E-04 2.06 38.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.063 sec * total energy : -141.8324924 Eh change -0.9584952E-05 Eh gradient norm : 0.0007995 Eh/α predicted -0.5279337E-05 ( -44.92%) displ. norm : 0.1065302 α lambda -0.5245578E-05 maximum displ.: 0.0483855 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -143.7481563 -0.143748E+03 0.245E-02 2.07 0.0 T 2 -143.7481580 -0.172343E-05 0.291E-02 2.07 1.0 T 3 -143.7481627 -0.471733E-05 0.118E-02 2.07 1.0 T 4 -143.7481631 -0.381386E-06 0.647E-03 2.07 1.4 T 5 -143.7481637 -0.568857E-06 0.282E-03 2.07 3.2 T 6 -143.7481637 -0.638638E-07 0.121E-03 2.07 7.5 T 7 -143.7481637 0.462654E-08 0.114E-03 2.07 8.0 T 8 -143.7481637 -0.143944E-07 0.272E-04 2.07 33.2 T 9 -143.7481637 -0.131323E-08 0.117E-04 2.07 77.6 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.065 sec * total energy : -141.8324971 Eh change -0.4777786E-05 Eh gradient norm : 0.0009133 Eh/α predicted -0.2637721E-05 ( -44.79%) displ. norm : 0.0831976 α lambda -0.5972929E-05 maximum displ.: 0.0414672 α in ANC's #3, #2, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 28 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0173060 Eh -10.8597 kcal/mol total RMSD : 0.2737453 a0 0.1449 Å total power (kW/mol): -1.6227426 (step) -9.4352 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.816 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.375 sec ( 7.795%) ANC generation ... 0 min, 0.021 sec ( 0.428%) coordinate transformation ... 0 min, 0.003 sec ( 0.061%) single point calculation ... 0 min, 4.353 sec ( 90.389%) optimization log ... 0 min, 0.025 sec ( 0.519%) hessian update ... 0 min, 0.002 sec ( 0.050%) rational function ... 0 min, 0.007 sec ( 0.149%) ================ final structure: ================ 122 xtb: 6.5.1 (b24c23e) N -3.28973843009026 -3.28845839937762 2.09947646047325 C -3.69036918769643 -3.95656023783242 0.86442759836860 C -3.24530172198310 -5.41031852613904 0.92226488976193 N -3.70427104404275 -5.96525954183211 2.19652796246101 C -5.11697314380350 -6.34793104391251 2.11694620415366 C -5.72474163820224 -6.15511572189570 3.49986460108393 N -5.42563871805659 -4.81125033436736 3.98063009520088 Mo -3.54368338516862 -4.32148146229890 3.75251809794482 N -2.46192669968163 -5.75586181336180 4.50989725431040 C -1.76964192754881 -6.52937916405954 3.49578918251507 C -2.85877271012270 -7.10242673922087 2.58832588514779 H -1.15711147746724 -7.33257806532273 3.91049749795659 H -1.09710358083166 -5.88173525356185 2.91222722950559 H -3.45017536680067 -7.81763023423364 3.16709315362834 H -2.44620946061062 -7.61997897003561 1.71389386531227 H -6.79914618929733 -6.33484630207119 3.42767676658011 H -5.31672607417222 -6.90435426764163 4.19882271649547 H -5.63126705327332 -5.68127926033761 1.41920357980334 H -5.23721155328275 -7.37946042562340 1.76188188227549 H -3.23704272144700 -3.50355294877501 -0.01930416004430 H -4.78053395449394 -3.89274393804691 0.73257145879960 H -2.15134782695711 -5.43716189134338 0.89736521098274 H -3.63021081620670 -5.98615132625623 0.06943660186098 C -3.57661298830585 -1.13161257421234 0.91026266620466 C -2.66460296007108 -1.98551891234321 1.81919340477648 C -2.46362397194478 -1.16339026192689 3.09433802338996 C -1.28332875919986 -2.16905556589922 1.13868026716743 C -0.27687664021712 -2.91795060419496 2.01139934238565 C 0.93238694041182 -3.44985701891719 1.23086998539168 C 0.61641826601612 -4.66946218604990 0.36556025595036 C 1.79224783240841 -4.98290050202432 -0.56912244987312 C 3.13828994399554 -4.65327488675713 0.08928363539560 C 3.04528252345361 -4.83177529513285 1.60084395577093 C 2.06733413687795 -3.81425476725202 2.20323360882352 C -6.19219384186578 -2.88771886048915 5.33299050697732 C -6.59574137382194 -4.15948552904498 4.58169734973921 C -7.28314749572876 -5.07492156273022 5.61882616089553 C -7.63169204258992 -3.77804783001888 3.49069718077022 C -7.12261394772869 -2.70997744663512 2.52341339318074 C -7.95315062044340 -2.54809899719118 1.24031762237212 C -9.43424602057827 -2.30793199592117 1.53576071121278 C -10.16225578508041 -1.83519140513860 0.27102412800764 C -9.59028472642277 -2.49829680731820 -0.98989797918400 C -9.01808188893626 -3.87138012279345 -0.65437425019251 C -7.80341733395755 -3.73292731987907 0.27159406448411 C -3.23158577251239 -5.48168054073171 6.81457330989841 C -2.27312971927492 -6.22724826601621 5.87752920526503 C -2.62264844800968 -7.72644980179246 6.00763432300796 C -0.80911395235640 -6.01075521439735 6.33632397494408 C -0.33611300226334 -4.56065102785516 6.21930323237824 C 1.18835671925377 -4.40988749574847 6.28086119061013 C 1.75979026954877 -4.87051723417366 7.62371063642008 C 3.27570923669607 -4.68910184850564 7.66433068752177 C 3.65412316939410 -3.23231499697420 7.41637053671018 C 3.09061459321081 -2.76477417703592 6.07827802784896 C 1.57619906337599 -2.94790172409475 6.04419956546338 H -4.58651739929086 -1.11939360529384 1.31400478044993 H -3.61430625008709 -1.49142986799702 -0.11367713389469 H -3.20708079908485 -0.11035444043307 0.88262668946696 H -1.98764987136470 -0.22066993775373 2.83511290835959 H -1.82579846124558 -1.67226464507739 3.81273626217013 H -3.42619118192787 -0.93742326386113 3.55097767032590 H -1.40513286565030 -2.69730621967653 0.19237646897154 H -0.88935835535170 -1.18031672770014 0.89985946600304 H -0.79129784757803 -3.74902779015355 2.52258441185444 H 0.09819354778891 -2.24338135213935 2.78275499778868 H 1.27586190461321 -2.64811635459029 0.56907645906763 H -0.27686054790446 -4.50064487931851 -0.23753551860964 H 0.42939420831513 -5.52551767172897 1.01847006038094 H 1.76210196298121 -6.04053000724582 -0.84016332210720 H 1.69449776271912 -4.40856946903810 -1.49268458997979 H 3.42206550497034 -3.62132339254766 -0.12711010552136 H 3.91948802014281 -5.29661962757864 -0.31998777719754 H 2.71593024313676 -5.85086684232079 1.81485624948035 H 4.03124261354753 -4.70878613865581 2.05284432787928 H 1.64128841739108 -4.22760563355142 3.11962369309716 H 2.60558336623382 -2.90461095428128 2.47600024781808 H -5.62616071314951 -3.14773133572833 6.22595199787242 H -5.60846241699846 -2.22663706432205 4.69493097854043 H -7.08993937131416 -2.35975569744689 5.64569418442185 H -7.98253043418670 -4.48976191545584 6.20951352868064 H -6.54475051679234 -5.50222203907720 6.29391165065063 H -7.84345741296161 -5.88386594814663 5.15889066530283 H -8.52906134594136 -3.41841641337379 3.99427822321940 H -7.91367530952595 -4.67124018011907 2.93274271843327 H -7.11893071869287 -1.74437177691675 3.03148972088429 H -6.08611393508367 -2.94808608747782 2.25460938765084 H -7.57765377744354 -1.64993931904825 0.73664727230883 H -9.54405577047187 -1.55621951453872 2.31949069411035 H -9.88688199199393 -3.23155913952298 1.89770974387545 H -10.07668142980171 -0.75051588695807 0.17693075512682 H -11.22506806899772 -2.06832296873154 0.36367635692653 H -10.37038775076210 -2.58984480447572 -1.74798538161949 H -8.79707219986772 -1.87897395917829 -1.41440239926489 H -9.79583081646899 -4.46835977759577 -0.17428472268361 H -8.72751246741370 -4.39066499917388 -1.57016196818555 H -6.90661943083359 -3.58372332901915 -0.33479474823801 H -7.68195307393301 -4.66431732703057 0.82683690293255 H -3.27254825003541 -5.99022901359363 7.77480527112831 H -2.90343813822678 -4.46276109629461 6.99224169213805 H -4.23430805326242 -5.46976835398382 6.38282652992369 H -1.97744281112189 -8.36988418226077 5.41638628792107 H -2.51368758121809 -8.02903787443424 7.04558761233972 H -3.65670875273640 -7.89539601781893 5.71246123237625 H -0.73212390373370 -6.34294913463506 7.37145986463344 H -0.14939094060003 -6.64412338467033 5.73891195774654 H -0.77100190650163 -3.95922190659972 7.01844969535911 H -0.68998667872827 -4.14496291348311 5.26529772312773 H 1.64000555985039 -5.02113094585427 5.49015701452072 H 1.30526589969796 -4.28686864393219 8.42771453576297 H 1.52341305116108 -5.92185662921970 7.79510327317126 H 3.66059106736443 -5.01370112339809 8.63399456422347 H 3.73772851970970 -5.31640465910470 6.89735124328185 H 4.74110955738194 -3.12216382465675 7.42456596886472 H 3.25056525368991 -2.61015116383402 8.21907394529452 H 3.34125099168104 -1.71403152453222 5.91527684628123 H 3.54707206908211 -3.34606349058442 5.27353826376422 H 1.18791289505869 -2.61314009608171 5.08009682538047 H 1.12120321853622 -2.32719454653755 6.81948589215043 N -3.35109818598040 -3.08820817263231 5.00137017786931 N -3.04497697497502 -2.32666221357174 5.89364350894433 H -3.76551964789055 -1.74834113727575 6.33629395874474 Bond Distances (Angstroems) --------------------------- N1-C2=1.4602 N1-Mo8=1.9657 N1-C25=1.4721 C2-N1=1.4602 C2-C3=1.5215 C2-H20=1.0917 C2-H21=1.1000 C3-C2=1.5215 C3-N4=1.4637 C3-H22=1.0946 C3-H23=1.0987 N4-C3=1.4637 N4-C5=1.4658 N4-Mo8=2.2691 N4-C11=1.4702 C5-N4=1.4658 C5-C6=1.5228 C5-H18=1.0935 C5-H19=1.0975 C6-C5=1.5228 C6-N7=1.4583 C6-Mo8=2.8606 C6-H16=1.0917 C6-H17=1.1029 N7-C6=1.4583 N7-Mo8=1.9580 N7-C36=1.4681 Mo8-N1=1.9657 Mo8-N4=2.2691 Mo8-C6=2.8606 Mo8-N7=1.9580 Mo8-N9=1.9497 Mo8-C10=2.8439 Mo8-N120=1.7657 N9-Mo8=1.9497 N9-C10=1.4512 N9-C47=1.4589 C10-Mo8=2.8439 C10-N9=1.4512 C10-C11=1.5291 C10-H12=1.0919 C10-H13=1.1010 C11-N4=1.4702 C11-C10=1.5291 C11-H14=1.0937 C11-H15=1.0967 H12-C10=1.0919 H13-C10=1.1010 H14-C11=1.0937 H15-C11=1.0967 H16-C6=1.0917 H17-C6=1.1029 H18-C5=1.0935 H19-C5=1.0975 H20-C2=1.0917 H21-C2=1.1000 H22-C3=1.0946 H23-C3=1.0987 C24-C25=1.5450 C24-H57=1.0877 C24-H58=1.0860 C24-H59=1.0864 C25-N1=1.4721 C25-C24=1.5450 C25-C26=1.5305 C25-C27=1.5507 C26-C25=1.5305 C26-H60=1.0874 C26-H61=1.0871 C26-H62=1.0891 C27-C25=1.5507 C27-C28=1.5282 C27-H63=1.0906 C27-H64=1.0908 C28-C27=1.5282 C28-C29=1.5344 C28-H65=1.1030 C28-H66=1.0912 C29-C28=1.5344 C29-C30=1.5284 C29-C34=1.5383 C29-H67=1.0949 C30-C29=1.5284 C30-C31=1.5344 C30-H68=1.0909 C30-H69=1.0927 C31-C30=1.5344 C31-C32=1.5343 C31-H70=1.0922 C31-H71=1.0920 C32-C31=1.5343 C32-C33=1.5249 C32-H72=1.0919 C32-H73=1.0916 C33-C32=1.5249 C33-C34=1.5345 C33-H74=1.0922 C33-H75=1.0916 C34-C29=1.5383 C34-C33=1.5345 C34-H76=1.0919 C34-H77=1.0916 C35-C36=1.5312 C35-H78=1.0888 C35-H79=1.0885 C35-H80=1.0874 C36-N7=1.4681 C36-C35=1.5312 C36-C37=1.5447 C36-C38=1.5521 C37-C36=1.5447 C37-H81=1.0865 C37-H82=1.0879 C37-H83=1.0862 C38-C36=1.5521 C38-C39=1.5283 C38-H84=1.0900 C38-H85=1.0902 C39-C38=1.5283 C39-C40=1.5370 C39-H86=1.0911 C39-H87=1.0969 C40-C39=1.5370 C40-C41=1.5293 C40-C45=1.5377 C40-H88=1.0961 C41-C40=1.5293 C41-C42=1.5340 C41-H89=1.0915 C41-H90=1.0904 C42-C41=1.5340 C42-C43=1.5352 C42-H91=1.0921 C42-H92=1.0920 C43-C42=1.5352 C43-C44=1.5249 C43-H93=1.0916 C43-H94=1.0922 C44-C43=1.5249 C44-C45=1.5336 C44-H95=1.0917 C44-H96=1.0921 C45-C40=1.5377 C45-C44=1.5336 C45-H97=1.0928 C45-H98=1.0911 C46-C47=1.5338 C46-H99=1.0874 C46-H100=1.0851 C46-H101=1.0918 C47-N9=1.4589 C47-C46=1.5338 C47-C48=1.5449 C47-C49=1.5494 C48-C47=1.5449 C48-H102=1.0862 C48-H103=1.0866 C48-H104=1.0886 C49-C47=1.5494 C49-C50=1.5298 C49-H105=1.0899 C49-H106=1.0924 C50-C49=1.5298 C50-C51=1.5331 C50-H107=1.0906 C50-H108=1.0992 C51-C50=1.5331 C51-C52=1.5303 C51-C56=1.5310 C51-H109=1.0967 C52-C51=1.5303 C52-C53=1.5273 C52-H110=1.0925 C52-H111=1.0911 C53-C52=1.5273 C53-C54=1.5254 C53-H112=1.0926 C53-H113=1.0933 C54-C53=1.5254 C54-C55=1.5253 C54-H114=1.0926 C54-H115=1.0928 C55-C54=1.5253 C55-C56=1.5258 C55-H116=1.0925 C55-H117=1.0926 C56-C51=1.5310 C56-C55=1.5258 C56-H118=1.0919 C56-H119=1.0924 H57-C24=1.0877 H58-C24=1.0860 H59-C24=1.0864 H60-C26=1.0874 H61-C26=1.0871 H62-C26=1.0891 H63-C27=1.0906 H64-C27=1.0908 H65-C28=1.1030 H66-C28=1.0912 H67-C29=1.0949 H68-C30=1.0909 H69-C30=1.0927 H70-C31=1.0922 H71-C31=1.0920 H72-C32=1.0919 H73-C32=1.0916 H74-C33=1.0922 H75-C33=1.0916 H76-C34=1.0919 H77-C34=1.0916 H78-C35=1.0888 H79-C35=1.0885 H80-C35=1.0874 H81-C37=1.0865 H82-C37=1.0879 H83-C37=1.0862 H84-C38=1.0900 H85-C38=1.0902 H86-C39=1.0911 H87-C39=1.0969 H88-C40=1.0961 H89-C41=1.0915 H90-C41=1.0904 H91-C42=1.0921 H92-C42=1.0920 H93-C43=1.0916 H94-C43=1.0922 H95-C44=1.0917 H96-C44=1.0921 H97-C45=1.0928 H98-C45=1.0911 H99-C46=1.0874 H100-C46=1.0851 H101-C46=1.0918 H102-C48=1.0862 H103-C48=1.0866 H104-C48=1.0886 H105-C49=1.0899 H106-C49=1.0924 H107-C50=1.0906 H108-C50=1.0992 H109-C51=1.0967 H110-C52=1.0925 H111-C52=1.0911 H112-C53=1.0926 H113-C53=1.0933 H114-C54=1.0926 H115-C54=1.0928 H116-C55=1.0925 H117-C55=1.0926 H118-C56=1.0919 H119-C56=1.0924 N120-Mo8=1.7657 N120-N121=1.2124 N121-N120=1.2124 N121-H122=1.0245 H122-N121=1.0245 C H Rav=1.0919 sigma=0.0037 Rmin=1.0851 Rmax=1.1030 75 C C Rav=1.5334 sigma=0.0077 Rmin=1.5215 Rmax=1.5521 36 N H Rav=1.0245 sigma=0.0000 Rmin=1.0245 Rmax=1.0245 1 N C Rav=1.4632 sigma=0.0063 Rmin=1.4512 Rmax=1.4721 9 N N Rav=1.2124 sigma=0.0000 Rmin=1.2124 Rmax=1.2124 1 Mo C Rav=2.8523 sigma=0.0083 Rmin=2.8439 Rmax=2.8606 2 Mo N Rav=1.9816 sigma=0.1619 Rmin=1.7657 Rmax=2.2691 5 selected bond angles (degree) -------------------- Mo8-N1-C2=115.81 C25-N1-C2=111.13 C25-N1-Mo8=132.85 C3-C2-N1=108.95 H20-C2-N1=112.39 H20-C2-C3=107.81 H21-C2-N1=110.29 H21-C2-C3=110.48 H21-C2-H20=106.88 N4-C3-C2=107.68 H22-C3-C2=108.36 H22-C3-N4=108.90 H23-C3-C2=111.64 H23-C3-N4=111.54 H23-C3-H22=108.64 C5-N4-C3=110.73 Mo8-N4-C3=107.47 Mo8-N4-C5=107.13 C11-N4-C3=110.18 C11-N4-C5=111.52 C11-N4-Mo8=109.69 C6-C5-N4=107.60 H18-C5-N4=109.19 H18-C5-C6=108.33 H19-C5-N4=111.62 H19-C5-C6=111.66 H19-C5-H18=108.36 N7-C6-C5=109.52 Mo8-C6-C5= 81.78 Mo8-C6-N7= 39.09 H16-C6-C5=108.17 H16-C6-N7=112.05 H16-C6-Mo8=149.51 H17-C6-C5=109.99 H17-C6-N7=109.95 H17-C6-Mo8= 95.59 H17-C6-H16=107.11 Mo8-N7-C6=112.91 C36-N7-C6=112.37 C36-N7-Mo8=134.65 N4-Mo8-N1= 79.23 C6-Mo8-N1=111.17 C6-Mo8-N4= 54.63 N7-Mo8-N1=110.71 N7-Mo8-N4= 80.25 N7-Mo8-C6= 28.01 N9-Mo8-N1=129.91 N9-Mo8-N4= 76.86 N9-Mo8-C6= 89.18 N9-Mo8-N7=107.70 C10-Mo8-N1=104.57 C10-Mo8-N4= 54.54 C10-Mo8-C6= 88.28 C10-Mo8-N7=114.58 C10-Mo8-N9= 28.09 N120-Mo8-N1=102.34 N120-Mo8-N4=177.08 N120-Mo8-C6=126.39 N120-Mo8-N7=101.37 N120-Mo8-N9=100.29 N120-Mo8-C10=122.55 C10-N9-Mo8=112.67 C47-N9-Mo8=132.35 C47-N9-C10=114.91 N9-C10-Mo8= 39.24 C11-C10-Mo8= 84.27 C11-C10-N9=105.94 H12-C10-Mo8=152.46 H12-C10-N9=113.22 H12-C10-C11=110.44 H13-C10-Mo8= 88.41 H13-C10-N9=110.38 H13-C10-C11=109.94 H13-C10-H12=106.94 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=318.50 C3-C2-N1-C25=133.89 H20-C2-N1-Mo8=199.08 H20-C2-N1-C25= 14.48 H21-C2-N1-Mo8= 79.93 H21-C2-N1-C25=255.32 N4-C3-C2-N1= 50.31 N4-C3-C2-H20=172.54 N4-C3-C2-H21=289.01 H22-C3-C2-N1=292.67 H22-C3-C2-H20= 54.90 H22-C3-C2-H21=171.36 H23-C3-C2-N1=173.07 H23-C3-C2-H20=295.30 H23-C3-C2-H21= 51.76 C5-N4-C3-C2= 80.83 C5-N4-C3-H22=198.12 C5-N4-C3-H23=318.01 Mo8-N4-C3-C2=324.14 Mo8-N4-C3-H22= 81.42 Mo8-N4-C3-H23=201.32 C11-N4-C3-C2=204.67 C11-N4-C3-H22=321.96 C11-N4-C3-H23= 81.85 C6-C5-N4-C3=211.42 C6-C5-N4-Mo8=328.33 C6-C5-N4-C11= 88.36 H18-C5-N4-C3=328.80 H18-C5-N4-Mo8= 85.70 H18-C5-N4-C11=205.73 H19-C5-N4-C3= 88.59 H19-C5-N4-Mo8=205.49 H19-C5-N4-C11=325.52 N7-C6-C5-N4= 51.67 N7-C6-C5-H18=293.74 N7-C6-C5-H19=174.48 Mo8-C6-C5-N4= 23.71 Mo8-C6-C5-H18=265.78 Mo8-C6-C5-H19=146.53 H16-C6-C5-N4=174.05 H16-C6-C5-H18= 56.12 H16-C6-C5-H19=296.87 H17-C6-C5-N4=290.72 H17-C6-C5-H18=172.79 H17-C6-C5-H19= 53.53 Mo8-N7-C6-C5=312.62 Mo8-N7-C6-H16=192.58 Mo8-N7-C6-H17= 73.59 C36-N7-C6-C5=135.25 C36-N7-C6-Mo8=182.63 C36-N7-C6-H16= 15.20 C36-N7-C6-H17=256.22 N4-Mo8-N1-C2= 16.15 N4-Mo8-N1-C25=202.01 C6-Mo8-N1-C2=331.02 C6-Mo8-N1-C25=156.88 N7-Mo8-N1-C2=300.99 N7-Mo8-N1-C25=126.85 N9-Mo8-N1-C2= 78.71 N9-Mo8-N1-C25=264.58 C10-Mo8-N1-C2= 64.88 C10-Mo8-N1-C25=250.74 N120-Mo8-N1-C2=193.63 N120-Mo8-N1-C25= 19.49 N1-Mo8-N4-C3= 12.25 N1-Mo8-N4-C5=253.22 N1-Mo8-N4-C11=132.02 C6-Mo8-N4-C3=138.10 C6-Mo8-N4-C5= 19.07 C6-Mo8-N4-C11=257.88 N7-Mo8-N4-C3=125.69 N7-Mo8-N4-C5= 6.66 N7-Mo8-N4-C11=245.47 N9-Mo8-N4-C3=236.60 N9-Mo8-N4-C5=117.57 N9-Mo8-N4-C11=356.38 C10-Mo8-N4-C3=255.52 C10-Mo8-N4-C5=136.49 C10-Mo8-N4-C11= 15.30 N120-Mo8-N4-C3=249.57 N120-Mo8-N4-C5=130.54 N120-Mo8-N4-C11= 9.34 N1-Mo8-N7-C6= 96.39 N1-Mo8-N7-C36=272.97 N4-Mo8-N7-C6= 21.91 N4-Mo8-N7-C36=198.49 C6-Mo8-N7-C36=176.58 N9-Mo8-N7-C6=309.18 N9-Mo8-N7-C36=125.77 C10-Mo8-N7-C6=338.45 C10-Mo8-N7-C36=155.04 N120-Mo8-N7-C6=204.39 N120-Mo8-N7-C36= 20.97 C10-N9-Mo8-N1=330.56 C10-N9-Mo8-N4= 34.12 C10-N9-Mo8-C6= 87.88 C10-N9-Mo8-N7=109.22 C10-N9-Mo8-N120=214.78 C47-N9-Mo8-N1=153.93 C47-N9-Mo8-N4=217.48 C47-N9-Mo8-C6=271.25 C47-N9-Mo8-N7=292.59 C47-N9-Mo8-C10=183.37 C47-N9-Mo8-N120= 38.15 Mo8-C10-N9-C47=177.26 C11-C10-N9-Mo8=300.92 C11-C10-N9-C47=118.17 H12-C10-N9-Mo8=179.73 H12-C10-N9-C47=356.99 H13-C10-N9-Mo8= 59.89 H13-C10-N9-C47=237.15 CMA Distance (Angstroems) --------------------------- R(CMA): 2.4874 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 169 : : # electrons 267 : : 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 -143.7481637 -0.143748E+03 0.810E-05 2.07 0.0 T 2 -143.7481637 0.150180E-09 0.158E-04 2.07 57.5 T 3 -143.7481637 -0.298371E-09 0.272E-05 2.07 333.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7165980 -19.4996 ... ... ... ... 128 2.0000 -0.4133934 -11.2490 129 2.0000 -0.4124097 -11.2222 130 2.0000 -0.4028696 -10.9626 131 2.0000 -0.3907553 -10.6330 132 2.0000 -0.3780018 -10.2860 133 1.9998 -0.3734047 -10.1609 134 1.0002 -0.3570247 -9.7151 (HOMO) 135 -0.2810338 -7.6473 (LUMO) 136 -0.2594841 -7.0609 137 -0.2199668 -5.9856 138 -0.2033027 -5.5321 139 -0.0859845 -2.3398 ... ... ... 265 1.8051957 49.1219 ------------------------------------------------------------- HL-Gap 0.0759909 Eh 2.0678 eV Fermi-level -0.3421201 Eh -9.3096 eV SCC (total) 0 d, 0 h, 0 min, 0.109 sec SCC setup ... 0 min, 0.002 sec ( 2.088%) Dispersion ... 0 min, 0.002 sec ( 1.845%) classical contributions ... 0 min, 0.000 sec ( 0.235%) integral evaluation ... 0 min, 0.011 sec ( 9.770%) iterations ... 0 min, 0.028 sec ( 25.579%) molecular gradient ... 0 min, 0.065 sec ( 59.708%) printout ... 0 min, 0.001 sec ( 0.754%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.832497144135 Eh :: :: total w/o Gsasa/hb -141.794857530878 Eh :: :: gradient norm 0.000913588318 Eh/a0 :: :: HOMO-LUMO gap 2.067818548502 eV :: ::.................................................:: :: SCC energy -143.748163740763 Eh :: :: -> isotropic ES 0.111780705801 Eh :: :: -> anisotropic ES 0.026469300937 Eh :: :: -> anisotropic XC 0.086689441663 Eh :: :: -> dispersion -0.152396946720 Eh :: :: -> Gsolv -0.078734754242 Eh :: :: -> Gelec -0.041095140986 Eh :: :: -> Gsasa -0.042163493128 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.906297539257 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00098 estimated CPU time 45.69 min estimated wall time 5.71 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.06 15.26 18.89 24.52 25.03 30.77 eigval : 36.79 41.85 43.79 47.41 51.55 66.18 eigval : 69.98 76.45 82.73 92.51 97.04 106.37 eigval : 118.27 128.68 132.91 135.14 137.22 148.54 eigval : 158.21 162.66 170.30 171.91 186.06 186.56 eigval : 188.58 197.83 204.62 207.74 210.25 215.52 eigval : 220.42 226.40 231.37 234.72 242.36 249.14 eigval : 256.18 261.23 265.88 269.82 278.87 284.59 eigval : 302.25 313.57 314.63 318.27 320.25 332.45 eigval : 338.34 359.09 365.17 368.82 375.63 382.30 eigval : 389.01 392.87 400.37 409.80 414.47 417.14 eigval : 422.68 425.70 429.44 433.31 438.10 440.68 eigval : 451.80 459.44 466.45 470.17 474.93 481.50 eigval : 487.97 503.91 517.63 523.01 537.50 538.34 eigval : 546.91 552.57 572.22 578.05 583.51 596.12 eigval : 601.02 618.07 643.63 774.45 785.35 793.20 eigval : 794.75 795.84 802.38 806.79 807.46 822.09 eigval : 822.13 826.31 831.40 842.39 872.49 874.17 eigval : 895.65 901.82 907.80 909.30 918.99 920.52 eigval : 922.09 935.01 937.09 937.88 939.84 945.32 eigval : 946.30 950.10 951.35 955.40 955.68 960.66 eigval : 967.26 968.05 971.25 974.30 978.53 980.62 eigval : 983.50 987.29 989.46 994.18 997.73 1000.15 eigval : 1013.31 1020.51 1023.86 1037.34 1042.11 1045.73 eigval : 1051.51 1061.22 1068.20 1071.32 1074.22 1075.76 eigval : 1087.65 1088.26 1088.75 1092.66 1096.68 1097.92 eigval : 1102.63 1104.54 1104.97 1112.58 1113.01 1117.32 eigval : 1122.73 1128.03 1129.72 1135.41 1137.70 1138.53 eigval : 1144.24 1146.78 1153.68 1157.14 1158.65 1159.03 eigval : 1164.01 1170.16 1172.84 1180.35 1184.80 1194.68 eigval : 1195.85 1197.96 1200.95 1205.93 1207.42 1215.64 eigval : 1217.32 1219.87 1226.20 1226.92 1228.25 1231.77 eigval : 1234.31 1242.02 1242.30 1244.89 1251.89 1252.18 eigval : 1252.41 1255.25 1261.01 1263.36 1269.93 1274.73 eigval : 1276.43 1281.46 1286.37 1290.95 1295.86 1302.46 eigval : 1304.51 1313.33 1313.86 1318.15 1320.03 1320.09 eigval : 1321.81 1328.21 1337.93 1338.83 1339.31 1339.75 eigval : 1343.23 1345.01 1345.48 1346.80 1350.75 1351.85 eigval : 1354.76 1355.50 1357.25 1359.48 1361.01 1361.36 eigval : 1363.30 1365.27 1367.31 1368.87 1390.44 1394.21 eigval : 1395.22 1410.91 1414.30 1414.99 1452.54 1458.92 eigval : 1459.82 1461.38 1465.99 1470.24 1471.94 1476.14 eigval : 1478.14 1479.76 1483.06 1483.67 1484.50 1486.04 eigval : 1486.37 1486.93 1487.12 1487.68 1488.82 1489.63 eigval : 1490.58 1491.58 1492.18 1494.44 1495.99 1497.27 eigval : 1497.78 1498.97 1502.15 1503.13 1503.33 1504.49 eigval : 1506.11 1509.43 1509.86 1512.90 1514.47 1515.17 eigval : 1516.03 1727.61 2825.53 2828.75 2852.21 2862.20 eigval : 2882.25 2897.80 2909.30 2910.34 2916.57 2919.42 eigval : 2919.80 2933.02 2949.79 2951.40 2953.48 2954.98 eigval : 2956.55 2958.33 2958.56 2961.20 2961.27 2964.04 eigval : 2964.92 2965.51 2966.19 2967.04 2967.78 2968.81 eigval : 2970.32 2972.19 2972.51 2972.82 2974.17 2974.76 eigval : 2975.07 2975.62 2975.73 2976.10 2976.42 2977.64 eigval : 2978.51 2979.21 2980.21 2980.55 2981.54 2982.83 eigval : 2985.37 2985.58 2986.46 2988.00 2988.86 2989.37 eigval : 2991.07 2991.73 2995.20 2998.10 3000.18 3002.80 eigval : 3004.24 3008.36 3013.06 3017.48 3026.35 3027.21 eigval : 3031.77 3032.01 3033.58 3035.47 3039.17 3039.87 eigval : 3040.87 3052.29 3052.60 3053.13 3061.79 3149.63 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7165980 -19.4996 ... ... ... ... 122 2.0000 -0.4240333 -11.5385 123 2.0000 -0.4226770 -11.5016 124 2.0000 -0.4208827 -11.4528 125 2.0000 -0.4190129 -11.4019 126 2.0000 -0.4172890 -11.3550 127 2.0000 -0.4167092 -11.3392 128 2.0000 -0.4133934 -11.2490 129 2.0000 -0.4124097 -11.2222 130 2.0000 -0.4028696 -10.9626 131 2.0000 -0.3907553 -10.6330 132 2.0000 -0.3780017 -10.2859 133 1.9998 -0.3734049 -10.1609 134 1.0002 -0.3570246 -9.7151 (HOMO) 135 -0.2810336 -7.6473 (LUMO) 136 -0.2594840 -7.0609 137 -0.2199668 -5.9856 138 -0.2033026 -5.5321 139 -0.0859845 -2.3398 140 -0.0555708 -1.5122 141 -0.0099674 -0.2712 142 -0.0067691 -0.1842 143 -0.0004635 -0.0126 144 0.0100958 0.2747 145 0.0138993 0.3782 ... ... ... 265 1.8051958 49.1219 ------------------------------------------------------------- HL-Gap 0.0759910 Eh 2.0678 eV Fermi-level -0.3421201 Eh -9.3096 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.266 26.897 7.703 2 6 C 3.885 0.010 20.363 6.415 3 6 C 3.817 -0.007 20.690 6.474 4 7 N 3.517 -0.114 23.478 7.196 5 6 C 3.814 -0.010 20.741 6.482 6 6 C 3.934 0.009 20.359 6.412 7 7 N 2.675 -0.250 26.499 7.645 8 42 Mo 5.005 0.489 364.754 39.281 9 7 N 2.683 -0.249 26.474 7.642 10 6 C 3.950 0.014 20.270 6.398 11 6 C 3.801 -0.008 20.721 6.481 12 1 H 0.924 0.062 2.176 2.307 13 1 H 0.923 0.061 2.193 2.316 14 1 H 0.924 0.077 2.015 2.220 15 1 H 0.924 0.061 2.188 2.313 16 1 H 0.924 0.064 2.156 2.296 17 1 H 0.923 0.053 2.281 2.362 18 1 H 0.924 0.079 1.989 2.206 19 1 H 0.924 0.058 2.220 2.330 20 1 H 0.924 0.057 2.233 2.337 21 1 H 0.923 0.054 2.271 2.357 22 1 H 0.924 0.076 2.022 2.224 23 1 H 0.923 0.056 2.249 2.345 24 6 C 3.760 -0.121 22.860 6.816 25 6 C 3.861 0.088 19.087 6.213 26 6 C 3.764 -0.125 22.942 6.827 27 6 C 3.806 -0.073 21.885 6.660 28 6 C 3.802 -0.056 21.588 6.615 29 6 C 3.853 -0.020 20.897 6.502 30 6 C 3.806 -0.056 21.580 6.613 31 6 C 3.803 -0.057 21.598 6.616 32 6 C 3.803 -0.057 21.588 6.615 33 6 C 3.803 -0.055 21.556 6.610 34 6 C 3.807 -0.062 21.680 6.628 35 6 C 3.763 -0.125 22.933 6.826 36 6 C 3.857 0.087 19.110 6.217 37 6 C 3.759 -0.121 22.878 6.819 38 6 C 3.805 -0.073 21.889 6.660 39 6 C 3.801 -0.064 21.729 6.637 40 6 C 3.852 -0.019 20.876 6.499 41 6 C 3.805 -0.061 21.678 6.628 42 6 C 3.803 -0.057 21.591 6.615 43 6 C 3.803 -0.056 21.582 6.614 44 6 C 3.803 -0.056 21.582 6.614 45 6 C 3.805 -0.059 21.625 6.620 46 6 C 3.766 -0.127 22.981 6.832 47 6 C 3.864 0.090 19.055 6.208 48 6 C 3.759 -0.117 22.783 6.805 49 6 C 3.805 -0.070 21.834 6.652 50 6 C 3.803 -0.063 21.700 6.632 51 6 C 3.854 -0.018 20.853 6.495 52 6 C 3.808 -0.062 21.685 6.629 53 6 C 3.805 -0.055 21.564 6.611 54 6 C 3.805 -0.056 21.584 6.614 55 6 C 3.805 -0.056 21.571 6.612 56 6 C 3.809 -0.062 21.679 6.628 57 1 H 0.925 0.053 2.279 2.361 58 1 H 0.925 0.043 2.412 2.429 59 1 H 0.925 0.051 2.311 2.377 60 1 H 0.925 0.062 2.178 2.308 61 1 H 0.925 0.069 2.095 2.263 62 1 H 0.925 0.055 2.254 2.348 63 1 H 0.924 0.042 2.429 2.437 64 1 H 0.924 0.047 2.361 2.403 65 1 H 0.923 0.046 2.367 2.406 66 1 H 0.924 0.043 2.405 2.425 67 1 H 0.924 0.037 2.485 2.465 68 1 H 0.924 0.029 2.605 2.524 69 1 H 0.924 0.030 2.591 2.517 70 1 H 0.924 0.028 2.617 2.530 71 1 H 0.924 0.027 2.635 2.539 72 1 H 0.924 0.030 2.591 2.517 73 1 H 0.924 0.024 2.678 2.559 74 1 H 0.924 0.032 2.554 2.499 75 1 H 0.924 0.025 2.657 2.549 76 1 H 0.924 0.036 2.505 2.475 77 1 H 0.924 0.029 2.598 2.521 78 1 H 0.925 0.057 2.233 2.337 79 1 H 0.925 0.065 2.137 2.286 80 1 H 0.925 0.064 2.155 2.296 81 1 H 0.925 0.053 2.285 2.364 82 1 H 0.925 0.049 2.334 2.389 83 1 H 0.925 0.045 2.389 2.417 84 1 H 0.925 0.048 2.340 2.392 85 1 H 0.924 0.043 2.408 2.427 86 1 H 0.924 0.040 2.445 2.445 87 1 H 0.924 0.052 2.290 2.367 88 1 H 0.924 0.033 2.543 2.494 89 1 H 0.924 0.030 2.585 2.514 90 1 H 0.924 0.037 2.490 2.468 91 1 H 0.924 0.025 2.657 2.549 92 1 H 0.924 0.025 2.663 2.552 93 1 H 0.924 0.023 2.694 2.567 94 1 H 0.924 0.030 2.587 2.515 95 1 H 0.924 0.033 2.547 2.496 96 1 H 0.924 0.026 2.648 2.545 97 1 H 0.924 0.025 2.654 2.548 98 1 H 0.924 0.032 2.563 2.504 99 1 H 0.925 0.063 2.167 2.302 100 1 H 0.925 0.066 2.131 2.283 101 1 H 0.924 0.070 2.088 2.260 102 1 H 0.925 0.044 2.390 2.418 103 1 H 0.925 0.052 2.300 2.372 104 1 H 0.925 0.049 2.337 2.391 105 1 H 0.925 0.049 2.333 2.389 106 1 H 0.924 0.041 2.435 2.440 107 1 H 0.924 0.044 2.390 2.418 108 1 H 0.923 0.050 2.319 2.381 109 1 H 0.924 0.030 2.590 2.517 110 1 H 0.924 0.034 2.536 2.490 111 1 H 0.924 0.031 2.568 2.506 112 1 H 0.924 0.024 2.679 2.560 113 1 H 0.924 0.029 2.604 2.523 114 1 H 0.924 0.022 2.705 2.572 115 1 H 0.924 0.030 2.589 2.516 116 1 H 0.924 0.026 2.650 2.546 117 1 H 0.924 0.032 2.564 2.504 118 1 H 0.924 0.030 2.580 2.512 119 1 H 0.924 0.035 2.520 2.482 120 7 N 1.837 -0.114 24.262 7.300 121 7 N 1.897 -0.159 25.245 7.449 122 1 H 0.859 0.171 1.265 1.762 Mol. C6AA /au·bohr⁶ : 119929.220084 Mol. C8AA /au·bohr⁸ : 2954916.793458 Mol. α(0) /au : 524.737375 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 3.308 -- 8 Mo 1.074 2 C 0.996 25 C 0.969 2 6 C 3.983 -- 1 N 0.996 3 C 0.985 20 H 0.952 21 H 0.933 3 6 C 3.967 -- 2 C 0.985 4 N 0.971 23 H 0.964 22 H 0.946 4 7 N 3.442 -- 11 C 0.971 3 C 0.971 5 C 0.970 8 Mo 0.373 5 6 C 3.969 -- 6 C 0.987 4 N 0.970 19 H 0.965 18 H 0.946 6 6 C 3.985 -- 7 N 0.994 5 C 0.987 16 H 0.953 17 H 0.933 7 7 N 3.345 -- 8 Mo 1.126 6 C 0.994 36 C 0.972 8 42 Mo 6.905 -- 120 N 1.586 7 N 1.126 1 N 1.074 9 N 1.049 4 N 0.373 121 N 0.369 9 7 N 3.267 -- 8 Mo 1.049 10 C 1.004 47 C 0.980 10 6 C 3.983 -- 9 N 1.004 11 C 0.977 12 H 0.953 13 H 0.920 11 6 C 3.961 -- 10 C 0.977 4 N 0.971 15 H 0.964 14 H 0.954 12 1 H 0.995 -- 10 C 0.953 13 1 H 0.990 -- 10 C 0.920 14 1 H 0.993 -- 11 C 0.954 15 1 H 0.994 -- 11 C 0.964 16 1 H 0.995 -- 6 C 0.953 17 1 H 0.995 -- 6 C 0.933 18 1 H 0.993 -- 5 C 0.946 19 1 H 0.995 -- 5 C 0.965 20 1 H 0.996 -- 2 C 0.952 21 1 H 0.995 -- 2 C 0.933 22 1 H 0.993 -- 3 C 0.946 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.986 -- 59 H 0.982 58 H 0.980 57 H 0.979 25 C 0.978 25 6 C 3.969 -- 26 C 0.987 24 C 0.978 1 N 0.969 27 C 0.962 26 6 C 3.991 -- 25 C 0.987 60 H 0.980 62 H 0.965 61 H 0.949 27 6 C 3.991 -- 28 C 1.008 64 H 0.973 25 C 0.962 63 H 0.962 28 6 C 3.991 -- 27 C 1.008 29 C 0.994 66 H 0.971 65 H 0.919 29 6 C 3.994 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.967 30 6 C 3.997 -- 31 C 1.004 29 C 1.000 69 H 0.974 68 H 0.971 31 6 C 3.997 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.997 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.997 -- 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 0.975 35 6 C 3.991 -- 36 C 0.985 80 H 0.980 78 H 0.966 79 H 0.947 36 6 C 3.973 -- 35 C 0.985 37 C 0.980 7 N 0.972 38 C 0.960 37 6 C 3.990 -- 81 H 0.983 83 H 0.980 36 C 0.980 82 H 0.977 38 6 C 3.990 -- 39 C 1.008 84 H 0.972 85 H 0.962 36 C 0.960 39 6 C 3.994 -- 38 C 1.008 40 C 0.993 86 H 0.974 87 H 0.938 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 89 H 0.978 90 H 0.978 42 6 C 3.997 -- 41 C 1.004 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.997 -- 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 0.979 98 H 0.970 46 6 C 3.988 -- 47 C 0.984 99 H 0.980 100 H 0.959 101 H 0.939 47 6 C 3.971 -- 46 C 0.984 9 N 0.980 48 C 0.975 49 C 0.956 48 6 C 3.986 -- 103 H 0.982 102 H 0.977 104 H 0.977 47 C 0.975 49 6 C 3.980 -- 50 C 1.007 105 H 0.972 106 H 0.970 47 C 0.956 50 6 C 3.992 -- 49 C 1.007 51 C 0.994 107 H 0.971 108 H 0.938 51 6 C 3.994 -- 52 C 0.997 56 C 0.996 50 C 0.994 109 H 0.965 52 6 C 3.996 -- 53 C 1.008 51 C 0.997 110 H 0.976 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 112 H 0.978 113 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 0.978 117 H 0.977 56 6 C 3.996 -- 55 C 1.008 51 C 0.996 119 H 0.976 118 H 0.973 57 1 H 0.997 -- 24 C 0.979 58 1 H 0.998 -- 24 C 0.980 59 1 H 0.996 -- 24 C 0.982 60 1 H 0.995 -- 26 C 0.980 61 1 H 0.995 -- 26 C 0.949 62 1 H 0.996 -- 26 C 0.965 63 1 H 0.998 -- 27 C 0.962 64 1 H 0.997 -- 27 C 0.973 65 1 H 0.997 -- 28 C 0.919 66 1 H 0.998 -- 28 C 0.971 67 1 H 0.996 -- 29 C 0.967 68 1 H 0.999 -- 30 C 0.971 69 1 H 0.999 -- 30 C 0.974 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 0.999 -- 34 C 0.975 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.996 -- 35 C 0.966 79 1 H 0.995 -- 35 C 0.947 80 1 H 0.995 -- 35 C 0.980 81 1 H 0.997 -- 37 C 0.983 82 1 H 0.997 -- 37 C 0.977 83 1 H 0.998 -- 37 C 0.980 84 1 H 0.996 -- 38 C 0.972 85 1 H 0.998 -- 38 C 0.962 86 1 H 0.998 -- 39 C 0.974 87 1 H 0.996 -- 39 C 0.938 88 1 H 0.998 -- 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 0.981 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 0.979 98 1 H 0.999 -- 45 C 0.970 99 1 H 0.995 -- 46 C 0.980 100 1 H 0.995 -- 46 C 0.959 101 1 H 0.994 -- 46 C 0.939 102 1 H 0.998 -- 48 C 0.977 103 1 H 0.996 -- 48 C 0.982 104 1 H 0.997 -- 48 C 0.977 105 1 H 0.996 -- 49 C 0.972 106 1 H 0.998 -- 49 C 0.970 107 1 H 0.998 -- 50 C 0.971 108 1 H 0.996 -- 50 C 0.938 109 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 0.978 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.973 119 1 H 0.999 -- 56 C 0.976 120 7 N 3.389 -- 121 N 1.676 8 Mo 1.586 121 7 N 2.977 -- 120 N 1.676 122 H 0.883 8 Mo 0.369 122 1 H 0.968 -- 121 N 0.883 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.056 -9.255 6.273 full: -7.097 -9.800 5.706 34.003 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -14.818 96.173 42.826 -70.375 -87.577 -28.008 q+dip: -14.472 100.957 55.699 -67.220 -85.623 -41.227 full: -14.158 100.631 55.236 -66.558 -85.823 -41.078 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 725.0222049 center of mass at/Å : -2.9045889 -4.1350101 3.3325022 moments of inertia/u·Å² : 0.4973256E+04 0.1185156E+05 0.1375204E+05 rotational constants/cm⁻¹ : 0.3389657E-02 0.1422398E-02 0.1225828E-02 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4602093 2 6 C 3 6 C 1.5214611 3 6 C 4 7 N 1.4636800 4 7 N 5 6 C 1.4657757 5 6 C 6 6 C 1.5228342 6 6 C 7 7 N 1.4582773 1 7 N 8 42 Mo 1.9657497 (max) 7 7 N 8 42 Mo 1.9579748 8 42 Mo 9 7 N 1.9496842 9 7 N 10 6 C 1.4512074 4 7 N 11 6 C 1.4702118 10 6 C 11 6 C 1.5290780 10 6 C 12 1 H 1.0919273 10 6 C 13 1 H 1.1010428 11 6 C 14 1 H 1.0937298 11 6 C 15 1 H 1.0966769 6 6 C 16 1 H 1.0917232 6 6 C 17 1 H 1.1028952 5 6 C 18 1 H 1.0935117 5 6 C 19 1 H 1.0975341 2 6 C 20 1 H 1.0916513 2 6 C 21 1 H 1.0999627 3 6 C 22 1 H 1.0945665 3 6 C 23 1 H 1.0986604 1 7 N 25 6 C 1.4720749 25 6 C 26 6 C 1.5304517 27 6 C 28 6 C 1.5282109 28 6 C 29 6 C 1.5344280 29 6 C 30 6 C 1.5284091 30 6 C 31 6 C 1.5344220 31 6 C 32 6 C 1.5342690 32 6 C 33 6 C 1.5249026 29 6 C 34 6 C 1.5383050 33 6 C 34 6 C 1.5344722 7 7 N 36 6 C 1.4680667 35 6 C 36 6 C 1.5312357 38 6 C 39 6 C 1.5282582 39 6 C 40 6 C 1.5369876 40 6 C 41 6 C 1.5292517 41 6 C 42 6 C 1.5339625 42 6 C 43 6 C 1.5351823 43 6 C 44 6 C 1.5249100 40 6 C 45 6 C 1.5377464 44 6 C 45 6 C 1.5336222 9 7 N 47 6 C 1.4588581 46 6 C 47 6 C 1.5338062 49 6 C 50 6 C 1.5297798 50 6 C 51 6 C 1.5331430 51 6 C 52 6 C 1.5303467 52 6 C 53 6 C 1.5272761 53 6 C 54 6 C 1.5254212 54 6 C 55 6 C 1.5253289 51 6 C 56 6 C 1.5309583 55 6 C 56 6 C 1.5258283 24 6 C 57 1 H 1.0876875 24 6 C 58 1 H 1.0859752 24 6 C 59 1 H 1.0864098 26 6 C 60 1 H 1.0874147 26 6 C 61 1 H 1.0871388 26 6 C 62 1 H 1.0890899 27 6 C 63 1 H 1.0905852 27 6 C 64 1 H 1.0908037 28 6 C 65 1 H 1.1030090 28 6 C 66 1 H 1.0911971 29 6 C 67 1 H 1.0948671 30 6 C 68 1 H 1.0909496 30 6 C 69 1 H 1.0927490 31 6 C 70 1 H 1.0922236 31 6 C 71 1 H 1.0919608 32 6 C 72 1 H 1.0919153 32 6 C 73 1 H 1.0916346 33 6 C 74 1 H 1.0921639 33 6 C 75 1 H 1.0915806 34 6 C 76 1 H 1.0918539 34 6 C 77 1 H 1.0915887 35 6 C 78 1 H 1.0887518 35 6 C 79 1 H 1.0885273 35 6 C 80 1 H 1.0874171 37 6 C 81 1 H 1.0864898 37 6 C 82 1 H 1.0879138 37 6 C 83 1 H 1.0862224 38 6 C 84 1 H 1.0900461 38 6 C 85 1 H 1.0902388 39 6 C 86 1 H 1.0911231 39 6 C 87 1 H 1.0969429 40 6 C 88 1 H 1.0960715 41 6 C 89 1 H 1.0914956 41 6 C 90 1 H 1.0904007 42 6 C 91 1 H 1.0921070 42 6 C 92 1 H 1.0920187 43 6 C 93 1 H 1.0916220 43 6 C 94 1 H 1.0922230 44 6 C 95 1 H 1.0916796 44 6 C 96 1 H 1.0921331 45 6 C 97 1 H 1.0928019 45 6 C 98 1 H 1.0911167 46 6 C 99 1 H 1.0873569 46 6 C 100 1 H 1.0851009 (min) 46 6 C 101 1 H 1.0917872 48 6 C 102 1 H 1.0862194 48 6 C 103 1 H 1.0866367 48 6 C 104 1 H 1.0885545 49 6 C 105 1 H 1.0898563 49 6 C 106 1 H 1.0923786 50 6 C 107 1 H 1.0906331 50 6 C 108 1 H 1.0991587 51 6 C 109 1 H 1.0967308 52 6 C 110 1 H 1.0925477 52 6 C 111 1 H 1.0911299 53 6 C 112 1 H 1.0925873 53 6 C 113 1 H 1.0932650 54 6 C 114 1 H 1.0925841 54 6 C 115 1 H 1.0928311 55 6 C 116 1 H 1.0924506 55 6 C 117 1 H 1.0926376 56 6 C 118 1 H 1.0919367 56 6 C 119 1 H 1.0924137 8 42 Mo 120 7 N 1.7656965 120 7 N 121 7 N 1.2123590 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0919043 1.1030090 1.0851009 6 C 6 C 30 1.5304763 1.5383050 1.5214611 6 C 7 N 9 1.4631512 1.4720749 1.4512074 7 N 7 N 1 1.2123590 1.2123590 1.2123590 7 N 42 Mo 4 1.9097763 1.9657497 1.7656965 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 10.06 15.26 18.89 24.52 25.03 30.77 eigval : 36.79 41.85 43.79 47.41 51.55 66.18 eigval : 69.98 76.45 82.73 92.51 97.04 106.37 eigval : 118.27 128.68 132.91 135.14 137.22 148.54 eigval : 158.21 162.66 170.30 171.91 186.06 186.56 eigval : 188.58 197.83 204.62 207.74 210.25 215.52 eigval : 220.42 226.40 231.37 234.72 242.36 249.14 eigval : 256.18 261.23 265.88 269.82 278.87 284.59 eigval : 302.25 313.57 314.63 318.27 320.25 332.45 eigval : 338.34 359.09 365.17 368.82 375.63 382.30 eigval : 389.01 392.87 400.37 409.80 414.47 417.14 eigval : 422.68 425.70 429.44 433.31 438.10 440.68 eigval : 451.80 459.44 466.45 470.17 474.93 481.50 eigval : 487.97 503.91 517.63 523.01 537.50 538.34 eigval : 546.91 552.57 572.22 578.05 583.51 596.12 eigval : 601.02 618.07 643.63 774.45 785.35 793.20 eigval : 794.75 795.84 802.38 806.79 807.46 822.09 eigval : 822.13 826.31 831.40 842.39 872.49 874.17 eigval : 895.65 901.82 907.80 909.30 918.99 920.52 eigval : 922.09 935.01 937.09 937.88 939.84 945.32 eigval : 946.30 950.10 951.35 955.40 955.68 960.66 eigval : 967.26 968.05 971.25 974.30 978.53 980.62 eigval : 983.50 987.29 989.46 994.18 997.73 1000.15 eigval : 1013.31 1020.51 1023.86 1037.34 1042.11 1045.73 eigval : 1051.51 1061.22 1068.20 1071.32 1074.22 1075.76 eigval : 1087.65 1088.26 1088.75 1092.66 1096.68 1097.92 eigval : 1102.63 1104.54 1104.97 1112.58 1113.01 1117.32 eigval : 1122.73 1128.03 1129.72 1135.41 1137.70 1138.53 eigval : 1144.24 1146.78 1153.68 1157.14 1158.65 1159.03 eigval : 1164.01 1170.16 1172.84 1180.35 1184.80 1194.68 eigval : 1195.85 1197.96 1200.95 1205.93 1207.42 1215.64 eigval : 1217.32 1219.87 1226.20 1226.92 1228.25 1231.77 eigval : 1234.31 1242.02 1242.30 1244.89 1251.89 1252.18 eigval : 1252.41 1255.25 1261.01 1263.36 1269.93 1274.73 eigval : 1276.43 1281.46 1286.37 1290.95 1295.86 1302.46 eigval : 1304.51 1313.33 1313.86 1318.15 1320.03 1320.09 eigval : 1321.81 1328.21 1337.93 1338.83 1339.31 1339.75 eigval : 1343.23 1345.01 1345.48 1346.80 1350.75 1351.85 eigval : 1354.76 1355.50 1357.25 1359.48 1361.01 1361.36 eigval : 1363.30 1365.27 1367.31 1368.87 1390.44 1394.21 eigval : 1395.22 1410.91 1414.30 1414.99 1452.54 1458.92 eigval : 1459.82 1461.38 1465.99 1470.24 1471.94 1476.14 eigval : 1478.14 1479.76 1483.06 1483.67 1484.50 1486.04 eigval : 1486.37 1486.93 1487.12 1487.68 1488.82 1489.63 eigval : 1490.58 1491.58 1492.18 1494.44 1495.99 1497.27 eigval : 1497.78 1498.97 1502.15 1503.13 1503.33 1504.49 eigval : 1506.11 1509.43 1509.86 1512.90 1514.47 1515.17 eigval : 1516.03 1727.61 2825.53 2828.75 2852.21 2862.20 eigval : 2882.25 2897.80 2909.30 2910.34 2916.57 2919.42 eigval : 2919.80 2933.02 2949.79 2951.40 2953.48 2954.98 eigval : 2956.55 2958.33 2958.56 2961.20 2961.27 2964.04 eigval : 2964.92 2965.51 2966.19 2967.04 2967.78 2968.81 eigval : 2970.32 2972.19 2972.51 2972.82 2974.17 2974.76 eigval : 2975.07 2975.62 2975.73 2976.10 2976.42 2977.64 eigval : 2978.51 2979.21 2980.21 2980.55 2981.54 2982.83 eigval : 2985.37 2985.58 2986.46 2988.00 2988.86 2989.37 eigval : 2991.07 2991.73 2995.20 2998.10 3000.18 3002.80 eigval : 3004.24 3008.36 3013.06 3017.48 3026.35 3027.21 eigval : 3031.77 3032.01 3033.58 3035.47 3039.17 3039.87 eigval : 3040.87 3052.29 3052.60 3053.13 3061.79 3149.63 reduced masses (amu) 1: 16.36 2: 20.49 3: 14.75 4: 19.20 5: 17.12 6: 10.96 7: 14.81 8: 12.95 9: 12.51 10: 11.01 11: 10.02 12: 12.24 13: 9.77 14: 11.46 15: 12.43 16: 15.58 17: 9.06 18: 11.66 19: 9.58 20: 9.88 21: 11.17 22: 9.57 23: 13.32 24: 11.56 25: 11.24 26: 14.49 27: 15.90 28: 13.77 29: 12.96 30: 11.23 31: 14.17 32: 15.22 33: 16.72 34: 10.24 35: 12.02 36: 6.48 37: 7.87 38: 7.90 39: 8.82 40: 9.44 41: 8.71 42: 8.38 43: 9.16 44: 14.16 45: 9.12 46: 17.65 47: 27.19 48: 13.15 49: 9.90 50: 9.09 51: 7.07 52: 7.03 53: 15.85 54: 3.30 55: 13.46 56: 12.89 57: 11.06 58: 8.97 59: 9.41 60: 9.77 61: 7.79 62: 9.32 63: 8.22 64: 7.56 65: 7.14 66: 8.87 67: 10.96 68: 13.31 69: 8.19 70: 9.42 71: 10.47 72: 9.17 73: 9.18 74: 8.36 75: 11.00 76: 9.38 77: 9.15 78: 10.70 79: 10.58 80: 10.04 81: 9.68 82: 10.64 83: 10.00 84: 8.66 85: 9.11 86: 9.60 87: 8.83 88: 9.12 89: 8.76 90: 8.60 91: 11.26 92: 11.18 93: 8.90 94: 7.93 95: 9.00 96: 9.44 97: 7.74 98: 8.53 99: 35.13 100: 6.91 101: 3.86 102: 4.34 103: 4.10 104: 4.56 105: 3.85 106: 7.50 107: 8.20 108: 4.70 109: 6.13 110: 8.30 111: 6.49 112: 7.42 113: 6.66 114: 6.47 115: 6.22 116: 7.62 117: 7.90 118: 7.89 119: 7.36 120: 6.60 121: 6.46 122: 4.04 123: 6.38 124: 6.29 125: 5.39 126: 5.86 127: 5.86 128: 5.60 129: 6.44 130: 6.33 131: 7.40 132: 6.65 133: 7.25 134: 7.35 135: 7.12 136: 7.27 137: 6.48 138: 6.64 139: 7.22 140: 6.80 141: 6.03 142: 5.61 143: 5.37 144: 6.49 145: 4.33 146: 5.17 147: 5.58 148: 7.75 149: 7.13 150: 7.52 151: 7.80 152: 8.24 153: 4.93 154: 8.93 155: 2.49 156: 8.31 157: 6.85 158: 7.72 159: 4.90 160: 6.87 161: 9.32 162: 9.18 163: 7.28 164: 6.59 165: 7.36 166: 5.57 167: 3.45 168: 2.13 169: 6.71 170: 6.80 171: 7.02 172: 7.63 173: 7.62 174: 7.24 175: 7.80 176: 8.04 177: 8.82 178: 6.78 179: 4.47 180: 8.61 181: 8.03 182: 8.05 183: 6.72 184: 7.46 185: 4.87 186: 5.59 187: 5.57 188: 5.73 189: 5.53 190: 5.90 191: 6.71 192: 6.85 193: 5.59 194: 5.26 195: 4.30 196: 4.06 197: 6.54 198: 4.53 199: 4.59 200: 4.40 201: 3.72 202: 5.52 203: 3.67 204: 4.39 205: 3.42 206: 3.15 207: 4.46 208: 4.57 209: 3.42 210: 3.61 211: 4.57 212: 3.71 213: 3.70 214: 3.87 215: 3.24 216: 3.73 217: 3.39 218: 3.76 219: 3.76 220: 3.76 221: 3.42 222: 3.45 223: 3.61 224: 3.86 225: 4.26 226: 4.31 227: 4.21 228: 4.31 229: 4.24 230: 4.19 231: 4.08 232: 4.10 233: 4.75 234: 4.20 235: 5.00 236: 4.91 237: 4.80 238: 4.71 239: 4.97 240: 5.32 241: 5.17 242: 4.76 243: 5.44 244: 4.66 245: 3.22 246: 3.19 247: 3.22 248: 2.89 249: 2.88 250: 2.89 251: 1.90 252: 1.79 253: 1.81 254: 1.80 255: 1.85 256: 1.86 257: 1.83 258: 1.81 259: 1.85 260: 1.76 261: 1.91 262: 1.73 263: 1.72 264: 1.80 265: 1.71 266: 1.90 267: 1.87 268: 1.84 269: 1.83 270: 1.86 271: 1.81 272: 1.80 273: 1.77 274: 1.91 275: 1.71 276: 1.81 277: 1.92 278: 1.90 279: 1.75 280: 1.92 281: 1.91 282: 1.64 283: 2.00 284: 1.61 285: 1.62 286: 1.64 287: 1.86 288: 1.95 289: 1.72 290: 13.78 291: 1.74 292: 1.73 293: 1.74 294: 1.75 295: 1.75 296: 1.74 297: 1.74 298: 1.75 299: 1.73 300: 1.77 301: 1.77 302: 1.75 303: 1.89 304: 1.89 305: 1.91 306: 1.94 307: 1.94 308: 1.78 309: 1.88 310: 1.94 311: 1.93 312: 1.92 313: 1.80 314: 1.72 315: 1.93 316: 1.72 317: 1.79 318: 1.92 319: 1.99 320: 1.71 321: 1.56 322: 1.70 323: 1.66 324: 1.69 325: 1.73 326: 1.68 327: 1.75 328: 1.65 329: 1.71 330: 1.58 331: 1.71 332: 1.61 333: 1.74 334: 1.53 335: 1.69 336: 1.57 337: 1.67 338: 1.63 339: 1.60 340: 1.60 341: 1.68 342: 1.71 343: 1.69 344: 1.53 345: 1.57 346: 1.50 347: 1.66 348: 1.53 349: 1.67 350: 1.67 351: 1.94 352: 1.76 353: 1.94 354: 1.79 355: 1.83 356: 1.64 357: 1.80 358: 1.53 359: 1.89 360: 1.90 361: 1.87 362: 1.42 363: 1.44 364: 1.42 365: 1.65 366: 1.78 IR intensities (km·mol⁻¹) 1: 0.82 2: 2.62 3: 1.16 4: 1.34 5: 1.16 6: 0.29 7: 0.39 8: 0.28 9: 1.16 10: 0.29 11: 0.23 12: 0.20 13: 0.42 14: 0.47 15: 1.08 16: 1.36 17: 0.52 18: 0.51 19: 0.54 20: 2.80 21: 4.28 22: 0.51 23: 2.37 24: 4.46 25: 5.13 26: 0.65 27: 6.88 28: 1.48 29: 3.63 30: 1.15 31: 1.25 32: 0.61 33: 5.11 34: 2.05 35: 1.77 36: 0.09 37: 0.80 38: 1.42 39: 13.32 40: 3.60 41: 1.70 42: 18.60 43: 2.29 44: 1.57 45: 0.17 46: 1.42 47: 7.53 48: 14.21 49: 39.68 50: 52.75 51: 1.05 52: 6.50 53: 6.36 54: 2.12 55: 9.57 56: 8.81 57: 9.58 58: 2.48 59: 5.96 60: 6.88 61: 1.30 62: 7.24 63: 6.17 64: 4.60 65: 5.29 66: 1.84 67: 4.60 68: 5.19 69: 1.24 70: 5.16 71: 4.42 72: 2.91 73: 3.22 74: 6.77 75: 19.18 76: 2.68 77: 1.11 78: 13.52 79: 7.76 80: 0.85 81: 8.59 82: 6.36 83: 4.12 84: 2.71 85: 1.03 86: 0.63 87: 2.45 88: 1.10 89: 4.37 90: 2.54 91: 24.11 92: 20.30 93: 4.07 94: 2.19 95: 5.36 96: 2.91 97: 1.43 98: 4.08 99: 14.52 100: 2.85 101: 6.18 102: 2.09 103: 0.98 104: 12.27 105: 5.51 106: 41.35 107: 14.93 108: 0.51 109: 5.38 110: 7.25 111: 4.04 112: 4.22 113: 9.42 114: 3.85 115: 6.55 116: 0.11 117: 4.63 118: 24.43 119: 3.05 120: 0.87 121: 2.00 122: 7.75 123: 0.91 124: 0.18 125: 0.96 126: 6.19 127: 0.86 128: 3.35 129: 4.09 130: 0.10 131: 1.76 132: 7.01 133: 0.27 134: 1.06 135: 2.00 136: 4.49 137: 12.81 138: 4.22 139: 9.87 140: 9.36 141: 16.08 142: 9.27 143: 5.59 144: 22.64 145: 1.22 146: 1.95 147: 8.43 148: 1.20 149: 17.04 150: 3.53 151: 24.05 152: 4.72 153:475.36 154: 45.43 155: 3.37 156: 54.98 157: 6.92 158: 5.34 159: 9.96 160: 4.07 161: 51.10 162: 6.70 163: 16.12 164: 4.64 165: 3.82 166: 4.34 167: 1.36 168: 1.29 169: 4.64 170: 16.38 171: 4.17 172: 10.23 173: 1.61 174: 4.43 175: 0.27 176: 3.78 177: 3.82 178: 29.45 179: 8.50 180: 6.46 181: 21.51 182: 33.50 183: 6.98 184: 11.25 185: 12.97 186: 5.06 187: 32.53 188: 42.73 189: 42.81 190: 21.17 191: 7.38 192: 32.29 193: 30.70 194: 1.52 195: 18.65 196: 2.96 197: 12.06 198: 20.54 199: 18.04 200: 24.44 201: 9.10 202: 18.82 203: 3.80 204: 13.61 205: 3.53 206: 4.79 207: 11.74 208: 13.75 209: 1.50 210: 4.00 211: 12.54 212: 17.69 213: 7.46 214: 17.16 215: 8.31 216: 1.24 217: 1.09 218: 9.43 219: 2.35 220: 6.45 221: 1.75 222: 2.61 223: 1.26 224: 10.13 225: 16.16 226: 8.88 227: 5.26 228: 13.71 229: 6.08 230: 14.69 231: 4.09 232: 4.31 233: 1.78 234: 5.89 235: 5.34 236: 4.19 237: 2.51 238: 1.84 239: 3.91 240: 0.55 241: 0.06 242: 0.97 243: 4.09 244: 3.48 245: 0.75 246: 5.21 247: 1.15 248: 7.75 249: 2.20 250: 2.91 251: 6.44 252: 6.39 253: 4.53 254: 3.37 255: 5.01 256: 1.23 257: 4.39 258: 3.43 259: 0.35 260: 3.29 261: 0.27 262: 2.59 263: 1.64 264: 2.17 265: 0.12 266: 4.44 267: 0.23 268: 0.29 269: 3.67 270: 3.18 271: 9.27 272: 9.27 273: 3.23 274: 0.32 275: 30.38 276: 1.61 277: 2.50 278: 0.71 279: 13.16 280: 2.19 281: 1.41 282: 7.50 283: 0.74 284: 9.20 285: 32.53 286: 8.79 287: 4.22 288: 4.24 289: 8.54 290:990.53 291: 31.33 292:242.58 293: 6.79 294: 26.77 295: 97.20 296: 39.57 297: 58.68 298: 61.71 299: 59.50 300:104.89 301: 30.80 302: 36.66 303: 20.93 304: 37.77 305: 22.23 306: 3.70 307: 31.35 308: 17.99 309: 12.61 310: 24.04 311: 32.85 312: 12.75 313: 21.09 314: 2.39 315: 32.01 316: 13.75 317: 30.38 318: 91.54 319: 22.75 320: 6.09 321: 65.14 322: 26.03 323: 48.30 324: 51.75 325: 20.97 326: 47.42 327: 67.82 328:145.94 329: 99.63 330:189.50 331: 12.05 332: 55.57 333: 23.59 334:164.26 335: 69.59 336:112.32 337:213.82 338: 21.18 339: 68.66 340:232.52 341:231.22 342:150.75 343: 81.55 344:110.79 345: 84.25 346:106.11 347: 92.54 348: 74.98 349:115.66 350: 13.65 351: 13.40 352: 38.51 353: 66.11 354: 54.92 355: 8.42 356: 18.99 357: 36.09 358: 5.05 359: 48.69 360: 48.09 361: 64.42 362: 63.65 363:107.90 364: 60.83 365: 18.88 366: 22.17 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: 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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 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 360 : : # 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 10.06 -2.38472 ( 0.16%) -1.53140 ( 99.84%) -1.53280 2 15.26 -2.13835 ( 0.86%) -1.40819 ( 99.14%) -1.41446 3 18.89 -2.01165 ( 2.00%) -1.34481 ( 98.00%) -1.35814 4 24.52 -1.85728 ( 5.47%) -1.26756 ( 94.53%) -1.29983 5 25.03 -1.84531 ( 5.90%) -1.26157 ( 94.10%) -1.29604 6 30.77 -1.72301 ( 12.55%) -1.20034 ( 87.45%) -1.26591 7 36.79 -1.61734 ( 22.68%) -1.14738 ( 77.32%) -1.25395 8 41.85 -1.54126 ( 32.93%) -1.10923 ( 67.07%) -1.25149 9 43.79 -1.51449 ( 37.05%) -1.09580 ( 62.95%) -1.25092 10 47.41 -1.46765 ( 44.70%) -1.07229 ( 55.30%) -1.24903 11 51.55 -1.41831 ( 53.05%) -1.04750 ( 46.95%) -1.24421 12 66.18 -1.27131 ( 75.42%) -0.97351 ( 24.58%) -1.19811 13 69.98 -1.23847 ( 79.33%) -0.95694 ( 20.67%) -1.18027 14 76.45 -1.18660 ( 84.54%) -0.93074 ( 15.46%) -1.14704 15 82.73 -1.14046 ( 88.23%) -0.90738 ( 11.77%) -1.11302 16 92.51 -1.07521 ( 92.14%) -0.87427 ( 7.86%) -1.05941 17 97.04 -1.04736 ( 93.42%) -0.86010 ( 6.58%) -1.03503 18 106.37 -0.99406 ( 95.35%) -0.83291 ( 4.65%) -0.98656 19 118.27 -0.93277 ( 96.90%) -0.80151 ( 3.10%) -0.92871 20 128.68 -0.88421 ( 97.77%) -0.77651 ( 2.23%) -0.88181 21 132.91 -0.86566 ( 98.04%) -0.76692 ( 1.96%) -0.86372 22 135.14 -0.85614 ( 98.16%) -0.76199 ( 1.84%) -0.85441 23 137.22 -0.84741 ( 98.27%) -0.75747 ( 1.73%) -0.84586 24 148.54 -0.80226 ( 98.73%) -0.73398 ( 1.27%) -0.80139 25 158.21 -0.76658 ( 99.01%) -0.71532 ( 0.99%) -0.76608 26 162.66 -0.75094 ( 99.12%) -0.70709 ( 0.88%) -0.75055 27 170.30 -0.72515 ( 99.26%) -0.69349 ( 0.74%) -0.72492 28 171.91 -0.71990 ( 99.29%) -0.69071 ( 0.71%) -0.71969 29 186.06 -0.67581 ( 99.48%) -0.66727 ( 0.52%) -0.67577 30 186.56 -0.67435 ( 99.49%) -0.66648 ( 0.51%) -0.67431 31 188.58 -0.66836 ( 99.51%) -0.66328 ( 0.49%) -0.66834 32 197.83 -0.64198 ( 99.59%) -0.64910 ( 0.41%) -0.64201 33 204.62 -0.62346 ( 99.64%) -0.63910 ( 0.36%) -0.62352 34 207.74 -0.61521 ( 99.67%) -0.63462 ( 0.33%) -0.61527 35 210.25 -0.60868 ( 99.68%) -0.63107 ( 0.32%) -0.60876 36 215.52 -0.59522 ( 99.71%) -0.62372 ( 0.29%) -0.59530 37 220.42 -0.58308 ( 99.74%) -0.61707 ( 0.26%) -0.58317 38 226.40 -0.56866 ( 99.76%) -0.60914 ( 0.24%) -0.56875 39 231.37 -0.55703 ( 99.78%) -0.60271 ( 0.22%) -0.55713 40 234.72 -0.54935 ( 99.79%) -0.59844 ( 0.21%) -0.54945 41 242.36 -0.53235 ( 99.82%) -0.58896 ( 0.18%) -0.53245 42 249.14 -0.51778 ( 99.84%) -0.58079 ( 0.16%) -0.51789 43 256.18 -0.50318 ( 99.86%) -0.57254 ( 0.14%) -0.50329 44 261.23 -0.49300 ( 99.87%) -0.56675 ( 0.13%) -0.49310 45 265.88 -0.48385 ( 99.88%) -0.56152 ( 0.12%) -0.48395 46 269.82 -0.47626 ( 99.88%) -0.55717 ( 0.12%) -0.47636 47 278.87 -0.45932 ( 99.90%) -0.54739 ( 0.10%) -0.45941 48 284.59 -0.44900 ( 99.90%) -0.54138 ( 0.10%) -0.44908 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.638E+23 30402.947 188.170 188.387 ROT 0.688E+08 888.752 2.981 38.844 INT 0.439E+31 31291.699 191.151 227.230 TR 0.189E+29 1481.254 4.968 45.602 TOT 32772.9528 196.1194 272.8326 1141.5316 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.522270E-01 0.115519E+01 0.129632E+00 0.102556E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.806937930249 Eh :: ::.................................................:: :: total energy -141.832497143759 Eh :: :: zero point energy 1.102963759856 Eh :: :: G(RRHO) w/o ZPVE -0.077404546346 Eh :: :: G(RRHO) contrib. 1.025559213509 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.832497143759 Eh | | TOTAL ENTHALPY -140.677306359240 Eh | | TOTAL FREE ENERGY -140.806937930249 Eh | | GRADIENT NORM 0.000978372062 Eh/α | | HOMO-LUMO GAP 2.067819202448 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:47.079 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 48.067 sec * cpu-time: 0 d, 0 h, 6 min, 17.714 sec * ratio c/w: 7.858 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.113 sec * cpu-time: 0 d, 0 h, 0 min, 0.906 sec * ratio c/w: 7.986 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.951 sec * cpu-time: 0 d, 0 h, 0 min, 39.541 sec * ratio c/w: 7.986 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 42.762 sec * cpu-time: 0 d, 0 h, 5 min, 35.560 sec * ratio c/w: 7.847 speedup