----------------------------------------------------------- | ===================== | | 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 09:42:59.170 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211111111111111111111111111111111111111111111111111111111111 11111111111111122 # atoms in fragment 1/2: 86 3 fragment masses (1/2) : 543.70 29.02 CMA distance (Bohr) : 5.572 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 200 : : # atomic orbitals 199 : : # shells 125 : : # electrons 203 : : 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 -109.2971382 -0.109297E+03 0.415E-05 0.83 0.0 T 2 -109.2971382 0.551381E-10 0.121E-04 0.83 87.3 T 3 -109.2971382 -0.608793E-10 0.139E-05 0.83 760.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6614918 -18.0001 ... ... ... ... 96 2.0000 -0.3595279 -9.7833 97 2.0000 -0.3573769 -9.7247 98 2.0000 -0.3264430 -8.8830 99 2.0000 -0.3040012 -8.2723 100 2.0000 -0.3018451 -8.2136 101 1.9848 -0.2740314 -7.4568 102 1.0152 -0.2661115 -7.2413 (HOMO) 103 -0.2354525 -6.4070 (LUMO) 104 -0.1990674 -5.4169 105 -0.1946336 -5.2963 106 -0.1930571 -5.2533 107 -0.1914369 -5.2093 ... ... ... 199 2.0469115 55.6993 ------------------------------------------------------------- HL-Gap 0.0306590 Eh 0.8343 eV Fermi-level -0.2604267 Eh -7.0866 eV SCC (total) 0 d, 0 h, 0 min, 0.102 sec SCC setup ... 0 min, 0.004 sec ( 3.494%) Dispersion ... 0 min, 0.002 sec ( 2.337%) classical contributions ... 0 min, 0.000 sec ( 0.281%) integral evaluation ... 0 min, 0.015 sec ( 15.092%) iterations ... 0 min, 0.032 sec ( 31.067%) molecular gradient ... 0 min, 0.047 sec ( 46.535%) printout ... 0 min, 0.001 sec ( 1.157%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -107.899459692109 Eh :: :: total w/o Gsasa/hb -107.870218131891 Eh :: :: gradient norm 0.093986225259 Eh/a0 :: :: HOMO-LUMO gap 0.834274290902 eV :: ::.................................................:: :: SCC energy -109.297138211481 Eh :: :: -> isotropic ES 0.093143656272 Eh :: :: -> anisotropic ES 0.041774100096 Eh :: :: -> anisotropic XC 0.083073520492 Eh :: :: -> dispersion -0.120081796428 Eh :: :: -> Gsolv -0.032596004354 Eh :: :: -> Gelec -0.003354444136 Eh :: :: -> Gsasa -0.033765440089 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.390791261143 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000024 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : 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 1.0701251658763681E-002 Lowest eigenvalues of input Hessian 0.010000 0.010240 0.010591 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010731 0.010815 0.010874 0.010987 0.011169 0.011371 0.011544 0.011620 0.011674 Highest eigenvalues 1.466506 1.478762 1.827782 1.832008 1.834999 2.289511 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -109.2971382 -0.109297E+03 0.148E-05 0.83 0.0 T 2 -109.2971382 0.467537E-11 0.344E-05 0.83 308.2 T 3 -109.2971382 -0.552802E-11 0.848E-06 0.83 1249.4 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.047 sec * total energy : -107.8994597 Eh change -0.4689582E-12 Eh gradient norm : 0.0939862 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3777994 α lambda -0.2226853E-01 maximum displ.: 0.1837187 α in ANC's #76, #70, #172, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -109.3829425 -0.109383E+03 0.412E-01 0.83 0.0 T 2 -109.3782477 0.469488E-02 0.797E-01 0.96 1.0 T 3 -109.3852239 -0.697627E-02 0.171E-01 0.88 1.0 T 4 -109.3853005 -0.766025E-04 0.133E-01 0.87 1.0 T 5 -109.3852425 0.580302E-04 0.128E-01 0.86 1.0 T 6 -109.3853647 -0.122170E-03 0.443E-02 0.87 1.0 T 7 -109.3853818 -0.171710E-04 0.125E-02 0.87 1.0 T 8 -109.3853821 -0.284496E-06 0.857E-03 0.87 1.2 T 9 -109.3853819 0.200569E-06 0.644E-03 0.87 1.6 T 10 -109.3853825 -0.586603E-06 0.242E-03 0.87 4.4 T 11 -109.3853825 -0.319157E-07 0.121E-03 0.87 8.8 T 12 -109.3853825 -0.646227E-08 0.829E-04 0.87 12.8 T 13 -109.3853825 -0.766843E-08 0.403E-04 0.87 26.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.047 sec * total energy : -107.9152392 Eh change -0.1577949E-01 Eh gradient norm : 0.0463122 Eh/α predicted -0.1272569E-01 ( -19.35%) displ. norm : 0.4946459 α lambda -0.1327913E-01 maximum displ.: 0.2381155 α in ANC's #76, #66, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -109.4478884 -0.109448E+03 0.476E-01 0.82 0.0 T 2 -109.4425379 0.535046E-02 0.931E-01 0.93 1.0 T 3 -109.4515034 -0.896548E-02 0.219E-01 0.87 1.0 T 4 -109.4517739 -0.270482E-03 0.130E-01 0.85 1.0 T 5 -109.4518055 -0.315887E-04 0.903E-02 0.85 1.0 T 6 -109.4518545 -0.490232E-04 0.385E-02 0.86 1.0 T 7 -109.4518692 -0.146717E-04 0.153E-02 0.86 1.0 T 8 -109.4518709 -0.175089E-05 0.780E-03 0.86 1.4 T 9 -109.4518709 0.498145E-07 0.547E-03 0.86 1.9 T 10 -109.4518712 -0.286681E-06 0.360E-03 0.86 2.9 T 11 -109.4518713 -0.904632E-07 0.129E-03 0.86 8.2 T 12 -109.4518713 -0.207612E-07 0.610E-04 0.86 17.4 T 13 -109.4518713 -0.619677E-08 0.247E-04 0.86 43.0 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.047 sec * total energy : -107.9186626 Eh change -0.3423447E-02 Eh gradient norm : 0.0463605 Eh/α predicted -0.8264119E-02 ( 141.40%) displ. norm : 0.1865815 α lambda -0.5202991E-02 maximum displ.: 0.0717015 α in ANC's #16, #154, #43, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -109.4295280 -0.109430E+03 0.216E-01 0.93 0.0 T 2 -109.4278461 0.168186E-02 0.511E-01 0.87 1.0 T 3 -109.4300944 -0.224830E-02 0.997E-02 0.90 1.0 T 4 -109.4301423 -0.478535E-04 0.822E-02 0.91 1.0 T 5 -109.4301592 -0.169703E-04 0.519E-02 0.91 1.0 T 6 -109.4301808 -0.215240E-04 0.221E-02 0.91 1.0 T 7 -109.4301859 -0.516001E-05 0.531E-03 0.91 2.0 T 8 -109.4301858 0.109231E-06 0.508E-03 0.91 2.1 T 9 -109.4301862 -0.333642E-06 0.318E-03 0.91 3.3 T 10 -109.4301863 -0.110391E-06 0.155E-03 0.91 6.8 T 11 -109.4301863 -0.282230E-07 0.731E-04 0.91 14.5 T 12 -109.4301863 -0.425601E-08 0.324E-04 0.91 32.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.048 sec * total energy : -107.9210649 Eh change -0.2402259E-02 Eh gradient norm : 0.0094518 Eh/α predicted -0.2692060E-02 ( 12.06%) displ. norm : 0.1959486 α lambda -0.8161563E-03 maximum displ.: 0.0672770 α in ANC's #31, #23, #42, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -109.4269246 -0.109427E+03 0.107E-01 0.88 0.0 T 2 -109.4264253 0.499373E-03 0.324E-01 0.89 1.0 T 3 -109.4270129 -0.587617E-03 0.224E-02 0.88 1.0 T 4 -109.4270020 0.108761E-04 0.366E-02 0.88 1.0 T 5 -109.4270186 -0.166462E-04 0.165E-02 0.88 1.0 T 6 -109.4270221 -0.346086E-05 0.445E-03 0.88 2.4 T 7 -109.4270223 -0.160114E-06 0.246E-03 0.88 4.3 T 8 -109.4270223 -0.120215E-07 0.114E-03 0.88 9.3 T 9 -109.4270223 -0.975076E-08 0.741E-04 0.88 14.3 T 10 -109.4270223 -0.104146E-07 0.591E-04 0.88 17.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.048 sec * total energy : -107.9216234 Eh change -0.5585163E-03 Eh gradient norm : 0.0063532 Eh/α predicted -0.4237517E-03 ( -24.13%) displ. norm : 0.4188444 α lambda -0.1177460E-02 maximum displ.: 0.1450886 α in ANC's #44, #31, #23, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -109.4238173 -0.109424E+03 0.108E-01 0.86 0.0 T 2 -109.4235130 0.304293E-03 0.164E-01 0.88 1.0 T 3 -109.4239730 -0.460027E-03 0.735E-02 0.86 1.0 T 4 -109.4239682 0.479208E-05 0.574E-02 0.86 1.0 T 5 -109.4239786 -0.103462E-04 0.504E-02 0.86 1.0 T 6 -109.4239981 -0.194989E-04 0.921E-03 0.86 1.2 T 7 -109.4239994 -0.128264E-05 0.340E-03 0.86 3.1 T 8 -109.4239991 0.285978E-06 0.447E-03 0.86 2.4 T 9 -109.4239994 -0.374474E-06 0.104E-03 0.86 10.2 T 10 -109.4239995 -0.343030E-07 0.795E-04 0.86 13.3 T 11 -109.4239995 -0.771730E-08 0.500E-04 0.86 21.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.047 sec * total energy : -107.9220662 Eh change -0.4427983E-03 Eh gradient norm : 0.0121130 Eh/α predicted -0.6920116E-03 ( 56.28%) displ. norm : 0.3151155 α lambda -0.1065741E-02 maximum displ.: 0.1420498 α in ANC's #42, #16, #38, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -109.4248405 -0.109425E+03 0.166E-01 0.88 0.0 T 2 -109.4242514 0.589055E-03 0.411E-01 0.88 1.0 T 3 -109.4249832 -0.731721E-03 0.669E-02 0.88 1.0 T 4 -109.4249903 -0.714333E-05 0.551E-02 0.88 1.0 T 5 -109.4249982 -0.794152E-05 0.209E-02 0.88 1.0 T 6 -109.4250032 -0.497045E-05 0.853E-03 0.88 1.2 T 7 -109.4250049 -0.165653E-05 0.435E-03 0.88 2.4 T 8 -109.4250055 -0.653606E-06 0.187E-03 0.88 5.7 T 9 -109.4250055 -0.212738E-07 0.146E-03 0.88 7.2 T 10 -109.4250056 -0.182710E-07 0.413E-04 0.88 25.7 T 11 -109.4250056 -0.339118E-08 0.256E-04 0.88 41.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -107.9224064 Eh change -0.3401693E-03 Eh gradient norm : 0.0116989 Eh/α predicted -0.5857874E-03 ( 72.20%) displ. norm : 0.0832468 α lambda -0.4112354E-03 maximum displ.: 0.0264758 α in ANC's #42, #52, #44, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -109.4294354 -0.109429E+03 0.592E-02 0.88 0.0 T 2 -109.4292987 0.136660E-03 0.140E-01 0.87 1.0 T 3 -109.4294817 -0.183010E-03 0.322E-02 0.87 1.0 T 4 -109.4294871 -0.533644E-05 0.174E-02 0.88 1.0 T 5 -109.4294887 -0.165136E-05 0.161E-02 0.88 1.0 T 6 -109.4294898 -0.106133E-05 0.533E-03 0.88 2.0 T 7 -109.4294901 -0.319415E-06 0.156E-03 0.88 6.8 T 8 -109.4294901 0.155744E-07 0.155E-03 0.88 6.8 T 9 -109.4294901 -0.539706E-07 0.376E-04 0.88 28.2 T 10 -109.4294901 -0.348628E-08 0.290E-04 0.88 36.6 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.047 sec * total energy : -107.9226769 Eh change -0.2705581E-03 Eh gradient norm : 0.0042353 Eh/α predicted -0.2070451E-03 ( -23.47%) displ. norm : 0.1839287 α lambda -0.2380219E-03 maximum displ.: 0.0749347 α in ANC's #44, #19, #35, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -109.4306883 -0.109431E+03 0.382E-02 0.87 0.0 T 2 -109.4306786 0.970750E-05 0.628E-02 0.88 1.0 T 3 -109.4306949 -0.162512E-04 0.197E-02 0.88 1.0 T 4 -109.4306925 0.237283E-05 0.198E-02 0.87 1.0 T 5 -109.4306948 -0.231302E-05 0.115E-02 0.88 1.0 T 6 -109.4306960 -0.115863E-05 0.237E-03 0.88 4.5 T 7 -109.4306960 -0.363789E-07 0.130E-03 0.88 8.2 T 8 -109.4306960 0.101352E-09 0.898E-04 0.88 11.8 T 9 -109.4306960 -0.457543E-08 0.584E-04 0.88 18.1 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.047 sec * total energy : -107.9228471 Eh change -0.1701522E-03 Eh gradient norm : 0.0034017 Eh/α predicted -0.1230386E-03 ( -27.69%) displ. norm : 0.2450153 α lambda -0.1945200E-03 maximum displ.: 0.0895721 α in ANC's #44, #35, #19, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -109.4313829 -0.109431E+03 0.387E-02 0.87 0.0 T 2 -109.4313729 0.993356E-05 0.534E-02 0.88 1.0 T 3 -109.4313875 -0.145663E-04 0.282E-02 0.88 1.0 T 4 -109.4313881 -0.604305E-06 0.247E-02 0.88 1.0 T 5 -109.4313895 -0.144605E-05 0.965E-03 0.88 1.1 T 6 -109.4313907 -0.120076E-05 0.237E-03 0.88 4.5 T 7 -109.4313908 -0.392172E-07 0.106E-03 0.88 10.0 T 8 -109.4313908 -0.520853E-08 0.714E-04 0.88 14.9 T 9 -109.4313908 -0.808230E-08 0.375E-04 0.88 28.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.047 sec * total energy : -107.9229830 Eh change -0.1358776E-03 Eh gradient norm : 0.0038800 Eh/α predicted -0.1031046E-03 ( -24.12%) displ. norm : 0.2250030 α lambda -0.1312967E-03 maximum displ.: 0.0775993 α in ANC's #44, #35, #34, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -109.4314664 -0.109431E+03 0.391E-02 0.87 0.0 T 2 -109.4314153 0.511307E-04 0.618E-02 0.89 1.0 T 3 -109.4314832 -0.678626E-04 0.342E-02 0.88 1.0 T 4 -109.4314824 0.734525E-06 0.189E-02 0.88 1.0 T 5 -109.4314870 -0.456937E-05 0.159E-02 0.88 1.0 T 6 -109.4314882 -0.121144E-05 0.378E-03 0.88 2.8 T 7 -109.4314884 -0.150031E-06 0.941E-04 0.88 11.3 T 8 -109.4314884 0.769512E-08 0.884E-04 0.88 12.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.047 sec * total energy : -107.9230692 Eh change -0.8622769E-04 Eh gradient norm : 0.0034602 Eh/α predicted -0.6897516E-04 ( -20.01%) displ. norm : 0.1604891 α lambda -0.8138205E-04 maximum displ.: 0.0587916 α in ANC's #34, #35, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -109.4309000 -0.109431E+03 0.351E-02 0.88 0.0 T 2 -109.4308752 0.248639E-04 0.771E-02 0.89 1.0 T 3 -109.4309053 -0.301266E-04 0.179E-02 0.88 1.0 T 4 -109.4309052 0.109654E-06 0.157E-02 0.88 1.0 T 5 -109.4309060 -0.871591E-06 0.669E-03 0.88 1.6 T 6 -109.4309064 -0.340537E-06 0.197E-03 0.88 5.4 T 7 -109.4309064 -0.242730E-07 0.917E-04 0.88 11.6 T 8 -109.4309064 -0.192203E-08 0.651E-04 0.88 16.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.047 sec * total energy : -107.9231214 Eh change -0.5216550E-04 Eh gradient norm : 0.0022158 Eh/α predicted -0.4174025E-04 ( -19.98%) displ. norm : 0.1089222 α lambda -0.4883744E-04 maximum displ.: 0.0481929 α in ANC's #13, #34, #35, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -109.4312554 -0.109431E+03 0.230E-02 0.88 0.0 T 2 -109.4312390 0.164471E-04 0.443E-02 0.89 1.0 T 3 -109.4312599 -0.209877E-04 0.150E-02 0.88 1.0 T 4 -109.4312594 0.536670E-06 0.133E-02 0.88 1.0 T 5 -109.4312603 -0.922571E-06 0.773E-03 0.88 1.4 T 6 -109.4312608 -0.443307E-06 0.169E-03 0.88 6.3 T 7 -109.4312608 -0.190731E-07 0.708E-04 0.88 15.0 T 8 -109.4312608 0.300329E-08 0.590E-04 0.88 18.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.047 sec * total energy : -107.9231552 Eh change -0.3384315E-04 Eh gradient norm : 0.0019463 Eh/α predicted -0.2471684E-04 ( -26.97%) displ. norm : 0.1676396 α lambda -0.3930434E-04 maximum displ.: 0.0765326 α in ANC's #13, #34, #15, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -109.4297706 -0.109430E+03 0.339E-02 0.88 0.0 T 2 -109.4297454 0.252035E-04 0.692E-02 0.89 1.0 T 3 -109.4297773 -0.319405E-04 0.193E-02 0.89 1.0 T 4 -109.4297770 0.341562E-06 0.216E-02 0.88 1.0 T 5 -109.4297773 -0.314403E-06 0.935E-03 0.88 1.1 T 6 -109.4297785 -0.116392E-05 0.260E-03 0.89 4.1 T 7 -109.4297785 -0.193703E-07 0.129E-03 0.89 8.2 T 8 -109.4297785 -0.174832E-07 0.642E-04 0.89 16.5 T 9 -109.4297785 -0.507411E-08 0.536E-04 0.89 19.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.047 sec * total energy : -107.9231861 Eh change -0.3094646E-04 Eh gradient norm : 0.0022613 Eh/α predicted -0.1989850E-04 ( -35.70%) displ. norm : 0.0614564 α lambda -0.2427123E-04 maximum displ.: 0.0196412 α in ANC's #38, #22, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -109.4309404 -0.109431E+03 0.123E-02 0.89 0.0 T 2 -109.4309395 0.871984E-06 0.203E-02 0.89 1.0 T 3 -109.4309408 -0.129647E-05 0.610E-03 0.89 1.7 T 4 -109.4309404 0.424235E-06 0.836E-03 0.89 1.3 T 5 -109.4309409 -0.490277E-06 0.142E-03 0.89 7.5 T 6 -109.4309409 -0.260154E-07 0.968E-04 0.89 11.0 T 7 -109.4309409 -0.179649E-08 0.491E-04 0.89 21.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.047 sec * total energy : -107.9232032 Eh change -0.1706993E-04 Eh gradient norm : 0.0018227 Eh/α predicted -0.1218388E-04 ( -28.62%) displ. norm : 0.1653049 α lambda -0.3533716E-04 maximum displ.: 0.0619345 α in ANC's #13, #34, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -109.4306389 -0.109431E+03 0.269E-02 0.89 0.0 T 2 -109.4306263 0.125405E-04 0.378E-02 0.90 1.0 T 3 -109.4306430 -0.166303E-04 0.182E-02 0.89 1.0 T 4 -109.4306422 0.760194E-06 0.198E-02 0.89 1.0 T 5 -109.4306429 -0.686629E-06 0.919E-03 0.89 1.2 T 6 -109.4306444 -0.151732E-05 0.198E-03 0.89 5.4 T 7 -109.4306444 -0.146472E-07 0.117E-03 0.89 9.0 T 8 -109.4306444 -0.498943E-08 0.889E-04 0.89 11.9 T 9 -109.4306445 -0.228369E-07 0.367E-04 0.89 28.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.047 sec * total energy : -107.9232315 Eh change -0.2825343E-04 Eh gradient norm : 0.0019030 Eh/α predicted -0.1788404E-04 ( -36.70%) displ. norm : 0.0892559 α lambda -0.1535952E-04 maximum displ.: 0.0352183 α in ANC's #34, #13, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -109.4306710 -0.109431E+03 0.153E-02 0.89 0.0 T 2 -109.4306640 0.691357E-05 0.264E-02 0.90 1.0 T 3 -109.4306730 -0.893468E-05 0.106E-02 0.89 1.0 T 4 -109.4306723 0.724062E-06 0.108E-02 0.89 1.0 T 5 -109.4306730 -0.738704E-06 0.543E-03 0.89 2.0 T 6 -109.4306734 -0.387242E-06 0.101E-03 0.89 10.5 T 7 -109.4306734 -0.196976E-07 0.400E-04 0.89 26.5 T 8 -109.4306734 0.486239E-08 0.452E-04 0.89 23.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.047 sec * total energy : -107.9232478 Eh change -0.1631430E-04 Eh gradient norm : 0.0015617 Eh/α predicted -0.7708182E-05 ( -52.75%) displ. norm : 0.1830556 α lambda -0.2182225E-04 maximum displ.: 0.0744562 α in ANC's #34, #13, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -109.4298979 -0.109430E+03 0.309E-02 0.89 0.0 T 2 -109.4298645 0.334423E-04 0.617E-02 0.90 1.0 T 3 -109.4299068 -0.422947E-04 0.191E-02 0.89 1.0 T 4 -109.4299015 0.525025E-05 0.193E-02 0.89 1.0 T 5 -109.4299077 -0.611294E-05 0.104E-02 0.89 1.0 T 6 -109.4299084 -0.731252E-06 0.249E-03 0.89 4.3 T 7 -109.4299085 -0.680401E-07 0.862E-04 0.89 12.3 T 8 -109.4299085 -0.194484E-08 0.656E-04 0.89 16.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.047 sec * total energy : -107.9232628 Eh change -0.1506826E-04 Eh gradient norm : 0.0016263 Eh/α predicted -0.1107523E-04 ( -26.50%) displ. norm : 0.0576957 α lambda -0.1031838E-04 maximum displ.: 0.0183776 α in ANC's #39, #3, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -109.4313067 -0.109431E+03 0.971E-03 0.89 0.0 T 2 -109.4313030 0.373958E-05 0.172E-02 0.89 1.0 T 3 -109.4313077 -0.475527E-05 0.630E-03 0.89 1.7 T 4 -109.4313049 0.281751E-05 0.836E-03 0.89 1.3 T 5 -109.4313076 -0.274881E-05 0.466E-03 0.89 2.3 T 6 -109.4313079 -0.230387E-06 0.627E-04 0.89 16.9 T 7 -109.4313079 -0.152062E-07 0.212E-04 0.89 50.0 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.048 sec * total energy : -107.9232700 Eh change -0.7123740E-05 Eh gradient norm : 0.0013277 Eh/α predicted -0.5168253E-05 ( -27.45%) displ. norm : 0.0497632 α lambda -0.6376932E-05 maximum displ.: 0.0211544 α in ANC's #34, #5, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -109.4309041 -0.109431E+03 0.854E-03 0.89 0.0 T 2 -109.4309019 0.218036E-05 0.158E-02 0.89 1.0 T 3 -109.4309048 -0.289154E-05 0.458E-03 0.89 2.3 T 4 -109.4309043 0.501924E-06 0.748E-03 0.89 1.4 T 5 -109.4309047 -0.387096E-06 0.253E-03 0.89 4.2 T 6 -109.4309049 -0.202083E-06 0.765E-04 0.89 13.9 T 7 -109.4309049 -0.457638E-08 0.347E-04 0.89 30.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.047 sec * total energy : -107.9232754 Eh change -0.5386762E-05 Eh gradient norm : 0.0010869 Eh/α predicted -0.3193749E-05 ( -40.71%) displ. norm : 0.0428755 α lambda -0.4353090E-05 maximum displ.: 0.0167987 α in ANC's #8, #6, #5, ... * RMSD in coord.: 0.2470345 α energy gain -0.2381567E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0732307623928732E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010771 0.010816 0.010858 0.010951 0.011101 0.011298 0.011364 0.011560 0.011786 0.011843 0.012191 Highest eigenvalues 1.528891 1.536804 1.919210 1.923144 1.928465 2.419916 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -109.4306376 -0.109431E+03 0.843E-03 0.89 0.0 T 2 -109.4306349 0.269673E-05 0.230E-02 0.89 1.0 T 3 -109.4306380 -0.311927E-05 0.308E-03 0.89 3.4 T 4 -109.4306376 0.408337E-06 0.533E-03 0.89 2.0 T 5 -109.4306380 -0.399416E-06 0.166E-03 0.89 6.4 T 6 -109.4306381 -0.495127E-07 0.551E-04 0.89 19.2 T 7 -109.4306381 -0.198638E-08 0.214E-04 0.89 49.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.047 sec * total energy : -107.9232797 Eh change -0.4325266E-05 Eh gradient norm : 0.0005013 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0149878 α lambda -0.2913632E-06 maximum displ.: 0.0055334 α in ANC's #6, #1, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 21 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0238200 Eh -14.9473 kcal/mol total RMSD : 0.2470345 a0 0.1307 Å total power (kW/mol): -2.9780657 (step) -19.3410 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 3.234 sec optimizer setup ... 0 min, 0.001 sec ( 0.036%) model hessian ... 0 min, 0.429 sec ( 13.261%) ANC generation ... 0 min, 0.017 sec ( 0.530%) coordinate transformation ... 0 min, 0.001 sec ( 0.027%) single point calculation ... 0 min, 2.758 sec ( 85.297%) optimization log ... 0 min, 0.009 sec ( 0.280%) hessian update ... 0 min, 0.001 sec ( 0.032%) rational function ... 0 min, 0.011 sec ( 0.350%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -3.90097515788009 -3.04533794338530 2.09412634440164 C -3.81206287816331 -3.92477435542110 0.94811960024108 C -2.86951770454610 -5.09489691411337 1.24239055234502 N -3.29591563432606 -5.75287260839514 2.47061781357842 C -4.53264956536337 -6.51155133970747 2.25242116175240 C -5.34961705506022 -6.43633439134369 3.54158967583228 N -5.51146488496390 -5.05572137506067 3.92829845931920 Mo -3.72673592924921 -4.10155011334061 3.88074380142871 N -2.55860585083317 -5.44889314097802 5.13226648116559 C -1.57077432607095 -5.98974361543613 4.22862543289061 C -2.25778233575605 -6.63317894363738 3.02290121409887 H -0.94892875122005 -6.76653521571855 4.69747103132596 H -0.87409039135075 -5.20994314973686 3.86909188020424 H -2.72551874491085 -7.56070984826277 3.36335547426112 H -1.51758157424233 -6.89293727879232 2.25425383526766 H -6.29321625721016 -6.97673280039451 3.39105368527672 H -4.79771495097677 -6.96281159436849 4.33105220856795 H -5.11213683024506 -6.04357181924162 1.45616341030098 H -4.31675096418570 -7.54801841913330 1.95564071279090 H -3.42329897407557 -3.42157480808415 0.05489450057866 H -4.81088442375794 -4.30661613278556 0.67320153259555 H -1.86652815163593 -4.68708987435659 1.40509359742996 H -2.84171046466456 -5.80149395244220 0.39616164749344 C -2.44411292719134 0.81193344092609 -0.11842331569499 C -2.02445485446577 0.10983572185032 0.92562331381054 C -1.10981265952891 0.71126568169812 1.95229027510059 C -2.35931893284426 -1.34400219522153 1.10857006108713 C -3.77353639222017 -1.64469378347641 1.71851511678909 C -4.88324375307454 -1.26451725529997 0.71295946230293 C -3.96727940152089 -0.73842210670241 2.93710907146522 C -6.54393251198990 -5.83258691167853 6.96158446454722 C -7.54662529057815 -5.21118956388941 6.35800029755982 C -8.49828167393518 -4.32973387156188 7.11508931816770 C -7.83638237932421 -5.39967423800001 4.89558459778238 C -6.88936237262719 -4.61505956266573 3.92496422443488 C -7.49774434497149 -4.73429527602310 2.50357801908287 C -6.94860571991729 -3.13052420369033 4.29183324800151 C -3.48086854851848 -7.82286751530056 8.66748700358941 C -2.95556212613078 -7.70324664436885 7.45561527161378 C -3.45381678349943 -8.50106389191161 6.29343766439912 C -1.79329303904280 -6.80524762465588 7.16496322267615 C -2.11846860914830 -5.40463011545633 6.51263479155859 C -0.81135654845957 -4.58487096405944 6.67757843264961 C -3.20929882581160 -4.74778464178982 7.37171578022110 H -2.18952547549527 1.85212191846147 -0.24152665370411 H -3.05343824313706 0.38059788981414 -0.89435519482286 H -1.40010755588845 0.42060694511136 2.95846959883995 H -1.09250198490682 1.79641682952889 1.87946724192869 H -0.09665835458783 0.34013274895816 1.79002771374932 H -1.62694783130214 -1.79572253069825 1.77821471722358 H -2.28166814428172 -1.83508878311676 0.13698988672392 H -4.90984876252517 -0.18698209848150 0.57906221566983 H -5.84559989790187 -1.59173401340219 1.10198845581087 H -4.73203074638205 -1.72546101782473 -0.25914487026060 H -4.96657736975019 -0.87657373734289 3.34406674014494 H -3.21510312698990 -0.95603922146887 3.68879260402202 H -3.86929241979332 0.30083629869175 2.63194144587919 H -5.88668794358809 -6.49938713055345 6.43256425127255 H -6.34504353581703 -5.70474781700556 8.01341598777856 H -9.47158153880342 -4.81858676644605 7.17951679639556 H -8.64417553371558 -3.37777549872471 6.60914097413517 H -8.14181543249413 -4.14532675129793 8.12606548190066 H -7.77913157046374 -6.46366129122032 4.65887619055977 H -8.85680289133834 -5.07184749132596 4.68796844427693 H -7.57278055251198 -5.76845150305948 2.17598883759511 H -6.86771086464386 -4.18751852603395 1.80447493890768 H -8.49651460098483 -4.30309425886650 2.47862993834259 H -7.95238924453191 -2.74118583844007 4.13278008161508 H -6.68080888068496 -2.98901760056441 5.33422259262813 H -6.25158333743194 -2.59623242033555 3.64880188245920 H -4.31209844390228 -8.47999683979632 8.86397383966055 H -3.10237056906203 -7.27682340964991 9.51631076137764 H -3.56176639614539 -7.83480897802382 5.44060053356356 H -2.72798535331586 -9.27144599595449 6.02854669907066 H -4.40556143124766 -8.98008233245826 6.51136516521035 H -1.27897405681542 -6.58282904988873 8.10199106139330 H -1.08823928640169 -7.34116355175784 6.52686706107258 H 0.04388745477951 -5.12497404162451 6.27733591492004 H -0.62466455562691 -4.37946492213671 7.72960291794355 H -0.89174481094485 -3.63949518999551 6.14614464563833 H -4.17916044072936 -4.92240723297860 6.90779047277523 H -3.22241684524172 -5.18006948026620 8.36812337666121 H -3.01843777361081 -3.68227138345945 7.47771726469507 N -4.21247853887012 -2.46051978020553 5.54925799092666 H -3.29985691140676 -2.13552961008932 5.85771259987606 H -4.68180478804232 -2.89799683802235 6.33639862444006 H -4.75399928816240 -1.65030517596747 5.26384276958099 N -2.12436948893406 -3.20078349030443 3.91559091318322 N -1.20659114087836 -2.54002787636191 4.06245371464804 Bond Distances (Angstroems) --------------------------- N1-C2=1.4473 N1-Mo8=2.0828 N1-C28=1.4557 C2-N1=1.4473 C2-C3=1.5311 C2-H20=1.0964 C2-H21=1.1041 C3-C2=1.5311 C3-N4=1.4572 C3-H22=1.0949 C3-H23=1.1028 N4-C3=1.4572 N4-C5=1.4672 N4-Mo8=2.2138 N4-C11=1.4689 C5-N4=1.4672 C5-C6=1.5281 C5-H18=1.0903 C5-H19=1.0995 C6-C5=1.5281 C6-N7=1.4429 C6-Mo8=2.8636 C6-H16=1.0978 C6-H17=1.0977 N7-C6=1.4429 N7-Mo8=2.0243 N7-C35=1.4466 Mo8-N1=2.0828 Mo8-N4=2.2138 Mo8-C6=2.8636 Mo8-N7=2.0243 Mo8-N9=2.1786 Mo8-N84=2.3902 Mo8-N88=1.8385 N9-Mo8=2.1786 N9-C10=1.4439 N9-C42=1.4495 C10-N9=1.4439 C10-C11=1.5296 C10-H12=1.1000 C10-H13=1.1058 C11-N4=1.4689 C11-C10=1.5296 C11-H14=1.0932 C11-H15=1.0983 H12-C10=1.1000 H13-C10=1.1058 H14-C11=1.0932 H15-C11=1.0983 H16-C6=1.0978 H17-C6=1.0977 H18-C5=1.0903 H19-C5=1.0995 H20-C2=1.0964 H21-C2=1.1041 H22-C3=1.0949 H23-C3=1.1028 C24-C25=1.3263 C24-H45=1.0779 C24-H46=1.0768 C25-C24=1.3263 C25-C26=1.5008 C25-C27=1.5031 C26-C25=1.5008 C26-H47=1.0868 C26-H48=1.0877 C26-H49=1.0911 C27-C25=1.5031 C27-C28=1.5692 C27-H50=1.0903 C27-H51=1.0914 C28-N1=1.4557 C28-C27=1.5692 C28-C29=1.5450 C28-C30=1.5310 C29-C28=1.5450 C29-H52=1.0861 C29-H53=1.0884 C29-H54=1.0864 C30-C28=1.5310 C30-H55=1.0878 C30-H56=1.0854 C30-H57=1.0876 C31-C32=1.3251 C31-H58=1.0754 C31-H59=1.0781 C32-C31=1.3251 C32-C33=1.5019 C32-C34=1.5027 C33-C32=1.5019 C33-H60=1.0911 C33-H61=1.0879 C33-H62=1.0877 C34-C32=1.5027 C34-C35=1.5667 C34-H63=1.0915 C34-H64=1.0917 C35-N7=1.4466 C35-C34=1.5667 C35-C36=1.5507 C35-C37=1.5303 C36-C35=1.5507 C36-H65=1.0874 C36-H66=1.0884 C36-H67=1.0882 C37-C35=1.5303 C37-H68=1.0883 C37-H69=1.0855 C37-H70=1.0885 C38-C39=1.3262 C38-H71=1.0777 C38-H72=1.0779 C39-C38=1.3262 C39-C40=1.4951 C39-C41=1.4972 C40-C39=1.4951 C40-H73=1.0876 C40-H74=1.0911 C40-H75=1.0876 C41-C39=1.4972 C41-C42=1.5789 C41-H76=1.0918 C41-H77=1.0915 C42-N9=1.4495 C42-C41=1.5789 C42-C43=1.5517 C42-C44=1.5360 C43-C42=1.5517 C43-H78=1.0878 C43-H79=1.0880 C43-H80=1.0875 C44-C42=1.5360 C44-H81=1.0892 C44-H82=1.0862 C44-H83=1.0877 H45-C24=1.0779 H46-C24=1.0768 H47-C26=1.0868 H48-C26=1.0877 H49-C26=1.0911 H50-C27=1.0903 H51-C27=1.0914 H52-C29=1.0861 H53-C29=1.0884 H54-C29=1.0864 H55-C30=1.0878 H56-C30=1.0854 H57-C30=1.0876 H58-C31=1.0754 H59-C31=1.0781 H60-C33=1.0911 H61-C33=1.0879 H62-C33=1.0877 H63-C34=1.0915 H64-C34=1.0917 H65-C36=1.0874 H66-C36=1.0884 H67-C36=1.0882 H68-C37=1.0883 H69-C37=1.0855 H70-C37=1.0885 H71-C38=1.0777 H72-C38=1.0779 H73-C40=1.0876 H74-C40=1.0911 H75-C40=1.0876 H76-C41=1.0918 H77-C41=1.0915 H78-C43=1.0878 H79-C43=1.0880 H80-C43=1.0875 H81-C44=1.0892 H82-C44=1.0862 H83-C44=1.0877 N84-Mo8=2.3902 N84-H85=1.0167 N84-H86=1.0155 N84-H87=1.0155 H85-N84=1.0167 H86-N84=1.0155 H87-N84=1.0155 N88-Mo8=1.8385 N88-N89=1.1404 N89-N88=1.1404 C H Rav=1.0895 sigma=0.0066 Rmin=1.0754 Rmax=1.1058 51 C C Rav=1.5013 sigma=0.0754 Rmin=1.3251 Rmax=1.5789 21 N H Rav=1.0159 sigma=0.0006 Rmin=1.0155 Rmax=1.0167 3 N C Rav=1.4532 sigma=0.0091 Rmin=1.4429 Rmax=1.4689 9 N N Rav=1.1404 sigma=0.0000 Rmin=1.1404 Rmax=1.1404 1 Mo C Rav=2.8636 sigma=0.0000 Rmin=2.8636 Rmax=2.8636 1 Mo N Rav=2.1214 sigma=0.1708 Rmin=1.8385 Rmax=2.3902 6 selected bond angles (degree) -------------------- Mo8-N1-C2=111.47 C28-N1-C2=112.02 C28-N1-Mo8=134.58 C3-C2-N1=110.49 H20-C2-N1=112.83 H20-C2-C3=106.80 H21-C2-N1=110.59 H21-C2-C3=109.91 H21-C2-H20=106.06 N4-C3-C2=109.08 H22-C3-C2=107.93 H22-C3-N4=108.12 H23-C3-C2=110.96 H23-C3-N4=111.40 H23-C3-H22=109.24 C5-N4-C3=110.78 Mo8-N4-C3=104.89 Mo8-N4-C5=108.45 C11-N4-C3=112.38 C11-N4-C5=109.98 C11-N4-Mo8=110.19 C6-C5-N4=107.44 H18-C5-N4=109.55 H18-C5-C6=108.11 H19-C5-N4=111.23 H19-C5-C6=112.28 H19-C5-H18=108.17 N7-C6-C5=109.46 Mo8-C6-C5= 80.62 Mo8-C6-N7= 41.55 H16-C6-C5=108.64 H16-C6-N7=114.29 H16-C6-Mo8=154.79 H17-C6-C5=108.32 H17-C6-N7=108.82 H17-C6-Mo8= 91.20 H17-C6-H16=107.14 Mo8-N7-C6=110.23 C35-N7-C6=113.43 C35-N7-Mo8=134.12 N4-Mo8-N1= 81.27 C6-Mo8-N1=105.34 C6-Mo8-N4= 55.02 N7-Mo8-N1=100.69 N7-Mo8-N4= 80.50 N7-Mo8-C6= 28.21 N9-Mo8-N1=148.35 N9-Mo8-N4= 78.48 N9-Mo8-C6= 82.40 N9-Mo8-N7= 99.66 N84-Mo8-N1=103.51 N84-Mo8-N4=175.09 N84-Mo8-C6=121.82 N84-Mo8-N7= 97.36 N84-Mo8-N9= 97.62 N88-Mo8-N1= 80.83 N88-Mo8-N4=102.00 N88-Mo8-C6=153.59 N88-Mo8-N7=177.28 N88-Mo8-N9= 79.91 N88-Mo8-N84= 80.07 C10-N9-Mo8=103.83 C42-N9-Mo8=133.71 C42-N9-C10=113.56 C11-C10-N9=110.10 H12-C10-N9=112.61 H12-C10-C11=107.03 H13-C10-N9=111.74 H13-C10-C11=108.86 H13-C10-H12=106.29 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=327.11 C3-C2-N1-C28=133.68 H20-C2-N1-Mo8=207.63 H20-C2-N1-C28= 14.21 H21-C2-N1-Mo8= 89.02 H21-C2-N1-C28=255.60 N4-C3-C2-N1= 53.59 N4-C3-C2-H20=176.65 N4-C3-C2-H21=291.27 H22-C3-C2-N1=296.34 H22-C3-C2-H20= 59.40 H22-C3-C2-H21=174.02 H23-C3-C2-N1=176.68 H23-C3-C2-H20=299.74 H23-C3-C2-H21= 54.36 C5-N4-C3-C2= 72.32 C5-N4-C3-H22=189.45 C5-N4-C3-H23=309.49 Mo8-N4-C3-C2=315.51 Mo8-N4-C3-H22= 72.63 Mo8-N4-C3-H23=192.68 C11-N4-C3-C2=195.79 C11-N4-C3-H22=312.92 C11-N4-C3-H23= 72.97 C6-C5-N4-C3=214.06 C6-C5-N4-Mo8=328.66 C6-C5-N4-C11= 89.21 H18-C5-N4-C3=331.27 H18-C5-N4-Mo8= 85.88 H18-C5-N4-C11=206.43 H19-C5-N4-C3= 90.80 H19-C5-N4-Mo8=205.41 H19-C5-N4-C11=325.96 N7-C6-C5-N4= 53.11 N7-C6-C5-H18=294.96 N7-C6-C5-H19=175.71 Mo8-C6-C5-N4= 22.74 Mo8-C6-C5-H18=264.59 Mo8-C6-C5-H19=145.35 H16-C6-C5-N4=178.54 H16-C6-C5-H18= 60.39 H16-C6-C5-H19=301.14 H17-C6-C5-N4=294.60 H17-C6-C5-H18=176.44 H17-C6-C5-H19= 57.20 Mo8-N7-C6-C5=311.24 Mo8-N7-C6-H16=189.14 Mo8-N7-C6-H17= 69.44 C35-N7-C6-C5=116.78 C35-N7-C6-Mo8=165.54 C35-N7-C6-H16=354.68 C35-N7-C6-H17=234.98 N4-Mo8-N1-C2= 6.45 N4-Mo8-N1-C28=204.04 C6-Mo8-N1-C2=316.52 C6-Mo8-N1-C28=154.10 N7-Mo8-N1-C2=287.93 N7-Mo8-N1-C28=125.52 N9-Mo8-N1-C2= 57.08 N9-Mo8-N1-C28=254.67 N84-Mo8-N1-C2=187.60 N84-Mo8-N1-C28= 25.19 N88-Mo8-N1-C2=110.21 N88-Mo8-N1-C28=307.80 N1-Mo8-N4-C3= 21.53 N1-Mo8-N4-C5=263.13 N1-Mo8-N4-C11=142.70 C6-Mo8-N4-C3=137.26 C6-Mo8-N4-C5= 18.85 C6-Mo8-N4-C11=258.43 N7-Mo8-N4-C3=124.00 N7-Mo8-N4-C5= 5.60 N7-Mo8-N4-C11=245.17 N9-Mo8-N4-C3=225.99 N9-Mo8-N4-C5=107.58 N9-Mo8-N4-C11=347.16 N84-Mo8-N4-C3=188.44 N84-Mo8-N4-C5= 70.04 N84-Mo8-N4-C11=309.61 N88-Mo8-N4-C3=302.92 N88-Mo8-N4-C5=184.51 N88-Mo8-N4-C11= 64.09 N1-Mo8-N7-C6=102.57 N1-Mo8-N7-C35=301.18 N4-Mo8-N7-C6= 23.42 N4-Mo8-N7-C35=222.03 C6-Mo8-N7-C35=198.61 N9-Mo8-N7-C6=306.94 N9-Mo8-N7-C35=145.55 N84-Mo8-N7-C6=207.88 N84-Mo8-N7-C35= 46.49 N88-Mo8-N7-C6=226.39 N88-Mo8-N7-C35= 65.00 C10-N9-Mo8-N1=345.40 C10-N9-Mo8-N4= 36.64 C10-N9-Mo8-C6= 92.37 C10-N9-Mo8-N7=114.78 C10-N9-Mo8-N84=213.63 C10-N9-Mo8-N88=292.06 C42-N9-Mo8-N1=128.98 C42-N9-Mo8-N4=180.22 C42-N9-Mo8-C6=235.95 C42-N9-Mo8-N7=258.36 C42-N9-Mo8-N84=357.20 C42-N9-Mo8-N88= 75.63 C11-C10-N9-Mo8=304.43 C11-C10-N9-C42=152.35 H12-C10-N9-Mo8=185.08 H12-C10-N9-C42= 33.00 H13-C10-N9-Mo8= 65.53 H13-C10-N9-C42=273.45 CMA Distance (Angstroems) --------------------------- R(CMA): 2.7166 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 200 : : # atomic orbitals 199 : : # shells 125 : : # electrons 203 : : 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 -109.4306381 -0.109431E+03 0.150E-04 0.89 0.0 T 2 -109.4306381 0.270686E-08 0.477E-04 0.89 22.2 T 3 -109.4306381 -0.311950E-08 0.873E-05 0.89 121.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6700865 -18.2340 ... ... ... ... 96 2.0000 -0.3607255 -9.8158 97 2.0000 -0.3588201 -9.7640 98 2.0000 -0.3311026 -9.0098 99 2.0000 -0.3088397 -8.4040 100 2.0000 -0.3069531 -8.3526 101 1.9883 -0.2812604 -7.6535 102 1.0117 -0.2728245 -7.4239 (HOMO) 103 -0.2401228 -6.5341 (LUMO) 104 -0.1891199 -5.1462 105 -0.1885357 -5.1303 106 -0.1876287 -5.1056 107 -0.1807056 -4.9172 ... ... ... 199 2.0976608 57.0803 ------------------------------------------------------------- HL-Gap 0.0327017 Eh 0.8899 eV Fermi-level -0.2667580 Eh -7.2589 eV SCC (total) 0 d, 0 h, 0 min, 0.087 sec SCC setup ... 0 min, 0.002 sec ( 2.759%) Dispersion ... 0 min, 0.001 sec ( 1.382%) classical contributions ... 0 min, 0.000 sec ( 0.287%) integral evaluation ... 0 min, 0.009 sec ( 10.449%) iterations ... 0 min, 0.025 sec ( 29.091%) molecular gradient ... 0 min, 0.047 sec ( 54.744%) printout ... 0 min, 0.001 sec ( 1.246%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -107.923279684706 Eh :: :: total w/o Gsasa/hb -107.894367196170 Eh :: :: gradient norm 0.000501348172 Eh/a0 :: :: HOMO-LUMO gap 0.889857357144 eV :: ::.................................................:: :: SCC energy -109.430638087505 Eh :: :: -> isotropic ES 0.097379279882 Eh :: :: -> anisotropic ES 0.034441390293 Eh :: :: -> anisotropic XC 0.078191857777 Eh :: :: -> dispersion -0.121648185476 Eh :: :: -> Gsolv -0.032780300217 Eh :: :: -> Gelec -0.003867811681 Eh :: :: -> Gsasa -0.033436368408 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.500414476938 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000005 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00050 estimated CPU time 23.85 min estimated wall time 2.98 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -13.95 9.01 25.64 31.71 37.08 42.81 eigval : 48.81 57.69 66.92 77.30 91.43 95.70 eigval : 108.40 111.95 114.17 119.07 129.98 133.57 eigval : 137.62 146.95 155.19 159.28 163.20 170.92 eigval : 178.31 183.97 188.73 200.64 207.98 210.17 eigval : 218.89 222.20 231.37 237.42 245.93 248.77 eigval : 259.53 272.68 277.95 289.18 294.38 300.39 eigval : 308.50 315.93 327.13 332.11 350.36 357.62 eigval : 361.93 366.92 374.13 381.89 386.33 394.22 eigval : 399.32 405.45 408.87 420.89 424.53 430.64 eigval : 440.99 444.50 448.62 458.99 459.99 465.79 eigval : 469.54 477.39 482.18 507.36 511.40 517.75 eigval : 529.84 547.39 551.52 556.45 560.12 579.30 eigval : 590.88 596.00 691.47 696.97 707.91 777.12 eigval : 789.60 793.73 811.55 846.75 856.13 867.62 eigval : 877.65 880.47 883.45 885.94 887.53 896.61 eigval : 901.24 911.89 917.60 931.03 935.43 944.42 eigval : 945.92 951.02 957.39 963.06 965.48 975.29 eigval : 979.27 981.11 986.23 990.82 996.55 1002.57 eigval : 1007.94 1008.96 1027.81 1028.82 1030.36 1038.04 eigval : 1041.20 1043.54 1045.31 1047.17 1056.43 1067.39 eigval : 1093.42 1096.58 1106.40 1128.44 1133.62 1139.43 eigval : 1142.26 1146.59 1148.87 1155.78 1157.71 1166.34 eigval : 1171.65 1181.19 1198.84 1206.21 1222.96 1229.08 eigval : 1234.63 1242.81 1245.63 1251.17 1255.93 1268.50 eigval : 1281.59 1289.50 1294.07 1306.81 1310.88 1311.77 eigval : 1321.27 1326.03 1334.52 1337.40 1338.20 1353.97 eigval : 1371.29 1376.37 1381.41 1386.05 1395.47 1395.71 eigval : 1397.56 1398.20 1401.65 1417.86 1419.90 1422.82 eigval : 1450.65 1458.85 1462.75 1464.55 1467.15 1468.05 eigval : 1470.97 1471.97 1474.18 1475.52 1478.24 1480.06 eigval : 1481.36 1482.02 1485.05 1489.07 1491.10 1494.57 eigval : 1496.58 1497.24 1498.77 1504.28 1504.48 1508.50 eigval : 1509.47 1513.76 1517.16 1532.44 1542.82 1712.70 eigval : 1716.48 1719.07 2077.73 2763.25 2784.11 2834.90 eigval : 2866.48 2868.44 2871.38 2891.97 2897.12 2910.68 eigval : 2940.35 2954.64 2962.35 2964.97 2968.23 2977.45 eigval : 2979.22 2983.25 2989.10 2989.60 2990.44 3001.78 eigval : 3006.77 3007.49 3007.72 3011.93 3013.46 3014.55 eigval : 3016.95 3019.29 3020.99 3025.46 3026.80 3027.09 eigval : 3029.47 3029.67 3030.82 3031.90 3033.74 3036.95 eigval : 3041.67 3044.63 3045.02 3045.10 3047.87 3053.95 eigval : 3088.85 3093.11 3094.44 3106.46 3117.03 3139.46 eigval : 3381.74 3405.56 3411.66 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6700861 -18.2340 ... ... ... ... 90 2.0000 -0.4028394 -10.9618 91 2.0000 -0.3953237 -10.7573 92 2.0000 -0.3865412 -10.5183 93 2.0000 -0.3827812 -10.4160 94 2.0000 -0.3818278 -10.3901 95 2.0000 -0.3772501 -10.2655 96 2.0000 -0.3607251 -9.8158 97 2.0000 -0.3588198 -9.7640 98 2.0000 -0.3311022 -9.0097 99 2.0000 -0.3088393 -8.4039 100 2.0000 -0.3069529 -8.3526 101 1.9883 -0.2812600 -7.6535 102 1.0117 -0.2728237 -7.4239 (HOMO) 103 -0.2401226 -6.5341 (LUMO) 104 -0.1891198 -5.1462 105 -0.1885355 -5.1303 106 -0.1876286 -5.1056 107 -0.1807055 -4.9172 108 -0.1671371 -4.5480 109 -0.1245682 -3.3897 110 -0.0580639 -1.5800 111 -0.0123690 -0.3366 112 0.0209939 0.5713 113 0.0408081 1.1104 ... ... ... 199 2.0976619 57.0803 ------------------------------------------------------------- HL-Gap 0.0327011 Eh 0.8898 eV Fermi-level -0.2667574 Eh -7.2588 eV # Z covCN q C6AA α(0) 1 7 N 2.666 -0.295 27.598 7.802 2 6 C 3.864 0.031 20.008 6.361 3 6 C 3.869 0.001 20.519 6.441 4 7 N 3.538 -0.055 22.291 7.012 5 6 C 3.831 -0.004 20.630 6.462 6 6 C 3.933 0.036 19.914 6.342 7 7 N 2.675 -0.324 28.330 7.905 8 42 Mo 5.638 0.274 378.819 40.031 9 7 N 2.644 -0.316 28.142 7.879 10 6 C 3.904 0.035 19.931 6.346 11 6 C 3.811 -0.004 20.642 6.467 12 1 H 0.923 0.013 2.842 2.637 13 1 H 0.922 0.030 2.590 2.517 14 1 H 0.924 0.056 2.241 2.341 15 1 H 0.923 0.035 2.510 2.478 16 1 H 0.924 0.009 2.913 2.669 17 1 H 0.924 0.036 2.503 2.474 18 1 H 0.924 0.062 2.173 2.305 19 1 H 0.923 0.028 2.615 2.529 20 1 H 0.924 0.024 2.673 2.557 21 1 H 0.923 0.023 2.683 2.562 22 1 H 0.924 0.066 2.135 2.285 23 1 H 0.923 0.031 2.566 2.505 24 6 C 2.844 -0.115 30.901 9.110 25 6 C 2.935 0.016 27.644 8.623 26 6 C 3.759 -0.111 22.664 6.787 27 6 C 3.809 -0.078 21.979 6.674 28 6 C 3.847 0.096 18.965 6.195 29 6 C 3.759 -0.110 22.651 6.785 30 6 C 3.762 -0.119 22.828 6.811 31 6 C 2.845 -0.110 30.780 9.092 32 6 C 2.935 0.016 27.661 8.626 33 6 C 3.759 -0.111 22.674 6.789 34 6 C 3.811 -0.072 21.873 6.657 35 6 C 3.852 0.097 18.948 6.191 36 6 C 3.759 -0.104 22.531 6.767 37 6 C 3.765 -0.119 22.819 6.809 38 6 C 2.844 -0.112 30.834 9.100 39 6 C 2.935 0.021 27.546 8.608 40 6 C 3.760 -0.104 22.542 6.768 41 6 C 3.812 -0.073 21.883 6.659 42 6 C 3.838 0.098 18.947 6.193 43 6 C 3.758 -0.111 22.682 6.790 44 6 C 3.759 -0.121 22.873 6.818 45 1 H 0.926 0.022 2.706 2.573 46 1 H 0.926 0.025 2.656 2.549 47 1 H 0.925 0.049 2.330 2.387 48 1 H 0.925 0.038 2.471 2.458 49 1 H 0.924 0.044 2.400 2.423 50 1 H 0.924 0.052 2.295 2.369 51 1 H 0.924 0.026 2.645 2.543 52 1 H 0.925 0.039 2.468 2.457 53 1 H 0.925 0.038 2.482 2.464 54 1 H 0.925 0.028 2.621 2.532 55 1 H 0.925 0.042 2.427 2.436 56 1 H 0.925 0.060 2.200 2.319 57 1 H 0.925 0.047 2.352 2.398 58 1 H 0.926 0.035 2.513 2.479 59 1 H 0.926 0.021 2.713 2.576 60 1 H 0.924 0.043 2.416 2.431 61 1 H 0.925 0.048 2.351 2.398 62 1 H 0.925 0.037 2.487 2.466 63 1 H 0.924 0.028 2.614 2.528 64 1 H 0.924 0.031 2.572 2.508 65 1 H 0.925 0.022 2.701 2.570 66 1 H 0.925 0.038 2.480 2.462 67 1 H 0.925 0.026 2.644 2.543 68 1 H 0.925 0.039 2.464 2.455 69 1 H 0.925 0.043 2.404 2.425 70 1 H 0.925 0.066 2.134 2.284 71 1 H 0.926 0.022 2.702 2.570 72 1 H 0.926 0.017 2.772 2.604 73 1 H 0.925 0.057 2.234 2.337 74 1 H 0.924 0.036 2.498 2.472 75 1 H 0.925 0.033 2.542 2.493 76 1 H 0.924 0.032 2.563 2.504 77 1 H 0.924 0.030 2.585 2.514 78 1 H 0.925 0.024 2.678 2.559 79 1 H 0.925 0.026 2.647 2.544 80 1 H 0.925 0.042 2.424 2.435 81 1 H 0.925 0.068 2.112 2.273 82 1 H 0.925 0.047 2.357 2.401 83 1 H 0.925 0.032 2.551 2.498 84 7 N 3.269 -0.333 28.553 7.936 85 1 H 0.860 0.210 1.058 1.611 86 1 H 0.860 0.213 1.041 1.598 87 1 H 0.860 0.210 1.058 1.611 88 7 N 1.837 -0.024 22.425 7.018 89 7 N 1.037 -0.293 26.810 7.419 Mol. C6AA /au·bohr⁶ : 71632.279970 Mol. C8AA /au·bohr⁸ : 1845143.172100 Mol. α(0) /au : 415.185860 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 3.218 -- 2 C 1.019 28 C 1.008 8 Mo 0.878 2 6 C 3.992 -- 1 N 1.019 3 C 0.978 20 H 0.953 21 H 0.936 3 6 C 3.975 -- 2 C 0.978 4 N 0.977 23 H 0.964 22 H 0.951 4 7 N 3.517 -- 3 C 0.977 11 C 0.969 5 C 0.967 8 Mo 0.475 5 6 C 3.967 -- 6 C 0.975 4 N 0.967 19 H 0.965 18 H 0.949 6 6 C 3.991 -- 7 N 1.026 5 C 0.975 16 H 0.955 17 H 0.926 7 7 N 3.171 -- 6 C 1.026 35 C 1.024 8 Mo 0.841 8 42 Mo 5.868 -- 88 N 1.090 1 N 0.878 7 N 0.841 9 N 0.734 89 N 0.506 4 N 0.475 84 N 0.438 9 7 N 3.102 -- 10 C 1.030 42 C 1.025 8 Mo 0.734 10 6 C 3.994 -- 9 N 1.030 11 C 0.982 12 H 0.951 13 H 0.932 11 6 C 3.970 -- 10 C 0.982 4 N 0.969 15 H 0.967 14 H 0.959 12 1 H 0.998 -- 10 C 0.951 13 1 H 0.994 -- 10 C 0.932 14 1 H 0.996 -- 11 C 0.959 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.998 -- 6 C 0.955 17 1 H 0.997 -- 6 C 0.926 18 1 H 0.995 -- 5 C 0.949 19 1 H 0.998 -- 5 C 0.965 20 1 H 0.998 -- 2 C 0.953 21 1 H 0.999 -- 2 C 0.936 22 1 H 0.995 -- 3 C 0.951 23 1 H 0.998 -- 3 C 0.964 24 6 C 3.983 -- 25 C 1.914 45 H 0.976 46 H 0.976 25 6 C 3.985 -- 24 C 1.914 26 C 1.025 27 C 1.015 26 6 C 3.996 -- 25 C 1.025 48 H 0.984 47 H 0.974 49 H 0.967 27 6 C 3.988 -- 25 C 1.015 50 H 0.964 51 H 0.961 28 C 0.934 28 6 C 3.979 -- 1 N 1.008 30 C 0.990 29 C 0.977 27 C 0.934 29 6 C 3.994 -- 54 H 0.983 53 H 0.983 52 H 0.983 28 C 0.977 30 6 C 3.994 -- 28 C 0.990 57 H 0.980 55 H 0.962 56 H 0.957 31 6 C 3.986 -- 32 C 1.913 59 H 0.975 58 H 0.969 32 6 C 3.987 -- 31 C 1.913 33 C 1.023 34 C 1.015 33 6 C 3.996 -- 32 C 1.023 62 H 0.985 61 H 0.973 60 H 0.969 34 6 C 3.991 -- 32 C 1.015 64 H 0.975 63 H 0.962 35 C 0.936 35 6 C 3.984 -- 7 N 1.024 37 C 0.989 36 C 0.968 34 C 0.936 36 6 C 3.990 -- 67 H 0.985 65 H 0.983 66 H 0.976 35 C 0.968 37 6 C 3.993 -- 35 C 0.989 68 H 0.983 69 H 0.967 70 H 0.944 38 6 C 3.977 -- 39 C 1.906 71 H 0.976 72 H 0.975 39 6 C 3.987 -- 38 C 1.906 40 C 1.026 41 C 1.023 40 6 C 3.996 -- 39 C 1.026 75 H 0.985 74 H 0.969 73 H 0.949 41 6 C 3.988 -- 39 C 1.023 76 H 0.972 77 H 0.957 42 C 0.927 42 6 C 3.978 -- 9 N 1.025 44 C 0.988 43 C 0.968 41 C 0.927 43 6 C 3.985 -- 78 H 0.986 79 H 0.986 80 H 0.971 42 C 0.968 44 6 C 3.993 -- 42 C 0.988 82 H 0.980 83 H 0.971 81 H 0.947 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.976 47 1 H 0.998 -- 26 C 0.974 48 1 H 0.998 -- 26 C 0.984 49 1 H 0.998 -- 26 C 0.967 50 1 H 0.997 -- 27 C 0.964 51 1 H 0.999 -- 27 C 0.961 52 1 H 0.998 -- 29 C 0.983 53 1 H 0.998 -- 29 C 0.983 54 1 H 0.999 -- 29 C 0.983 55 1 H 0.998 -- 30 C 0.962 56 1 H 0.996 -- 30 C 0.957 57 1 H 0.997 -- 30 C 0.980 58 1 H 0.999 -- 31 C 0.969 59 1 H 0.999 -- 31 C 0.975 60 1 H 0.998 -- 33 C 0.969 61 1 H 0.998 -- 33 C 0.973 62 1 H 0.998 -- 33 C 0.985 63 1 H 0.999 -- 34 C 0.962 64 1 H 0.999 -- 34 C 0.975 65 1 H 0.999 -- 36 C 0.983 66 1 H 0.998 -- 36 C 0.976 67 1 H 0.999 -- 36 C 0.985 68 1 H 0.998 -- 37 C 0.983 69 1 H 0.998 -- 37 C 0.967 70 1 H 0.995 -- 37 C 0.944 71 1 H 0.999 -- 38 C 0.976 72 1 H 1.000 -- 38 C 0.975 73 1 H 0.997 -- 40 C 0.949 74 1 H 0.999 -- 40 C 0.969 75 1 H 0.999 -- 40 C 0.985 76 1 H 0.998 -- 41 C 0.972 77 1 H 0.999 -- 41 C 0.957 78 1 H 0.999 -- 43 C 0.986 79 1 H 0.998 -- 43 C 0.986 80 1 H 0.997 -- 43 C 0.971 81 1 H 0.995 -- 44 C 0.947 82 1 H 0.997 -- 44 C 0.980 83 1 H 0.999 -- 44 C 0.971 84 7 N 3.327 -- 85 H 0.926 87 H 0.926 86 H 0.921 8 Mo 0.438 85 1 H 0.955 -- 84 N 0.926 86 1 H 0.954 -- 84 N 0.921 87 1 H 0.954 -- 84 N 0.926 88 7 N 3.498 -- 89 N 2.261 8 Mo 1.090 89 7 N 2.892 -- 88 N 2.261 8 Mo 0.506 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.249 0.171 -0.016 full: -1.370 -0.380 -0.276 3.681 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 13.934 0.787 -6.601 -17.779 25.920 -7.333 q+dip: 12.373 7.200 1.415 -15.180 24.061 -13.788 full: 12.163 6.428 1.959 -15.703 24.411 -14.122 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 572.7253808 center of mass at/Å : -3.8925977 -4.2030752 4.0275221 moments of inertia/u·Å² : 0.3164364E+04 0.5588706E+04 0.6589828E+04 rotational constants/cm⁻¹ : 0.5327336E-02 0.3016375E-02 0.2558129E-02 * 76 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4472891 2 6 C 3 6 C 1.5310696 3 6 C 4 7 N 1.4571513 4 7 N 5 6 C 1.4672131 5 6 C 6 6 C 1.5280868 6 6 C 7 7 N 1.4428552 1 7 N 8 42 Mo 2.0827737 (max) 7 7 N 8 42 Mo 2.0243425 9 7 N 10 6 C 1.4439175 4 7 N 11 6 C 1.4689034 10 6 C 11 6 C 1.5296275 10 6 C 12 1 H 1.0999607 10 6 C 13 1 H 1.1057675 11 6 C 14 1 H 1.0931607 11 6 C 15 1 H 1.0982671 6 6 C 16 1 H 1.0977574 6 6 C 17 1 H 1.0977365 5 6 C 18 1 H 1.0903380 5 6 C 19 1 H 1.0995249 2 6 C 20 1 H 1.0964481 2 6 C 21 1 H 1.1040959 3 6 C 22 1 H 1.0948822 3 6 C 23 1 H 1.1027947 24 6 C 25 6 C 1.3263061 1 7 N 28 6 C 1.4557228 28 6 C 30 6 C 1.5309593 31 6 C 32 6 C 1.3250818 7 7 N 35 6 C 1.4466499 35 6 C 37 6 C 1.5303426 38 6 C 39 6 C 1.3262313 9 7 N 42 6 C 1.4495162 42 6 C 44 6 C 1.5360264 24 6 C 45 1 H 1.0779432 24 6 C 46 1 H 1.0767535 26 6 C 47 1 H 1.0868076 26 6 C 48 1 H 1.0877298 26 6 C 49 1 H 1.0911236 27 6 C 50 1 H 1.0903407 27 6 C 51 1 H 1.0914046 29 6 C 52 1 H 1.0861485 29 6 C 53 1 H 1.0883676 29 6 C 54 1 H 1.0864261 30 6 C 55 1 H 1.0877946 30 6 C 56 1 H 1.0854284 30 6 C 57 1 H 1.0875601 31 6 C 58 1 H 1.0753862 31 6 C 59 1 H 1.0780767 33 6 C 60 1 H 1.0910733 33 6 C 61 1 H 1.0878850 33 6 C 62 1 H 1.0877257 34 6 C 63 1 H 1.0915023 34 6 C 64 1 H 1.0917111 36 6 C 65 1 H 1.0873934 36 6 C 66 1 H 1.0884174 36 6 C 67 1 H 1.0881631 37 6 C 68 1 H 1.0883308 37 6 C 69 1 H 1.0855022 37 6 C 70 1 H 1.0884840 38 6 C 71 1 H 1.0776685 38 6 C 72 1 H 1.0779271 40 6 C 73 1 H 1.0876029 40 6 C 74 1 H 1.0910945 40 6 C 75 1 H 1.0875519 41 6 C 76 1 H 1.0917946 41 6 C 77 1 H 1.0915464 43 6 C 78 1 H 1.0878180 43 6 C 79 1 H 1.0880263 43 6 C 80 1 H 1.0874832 44 6 C 81 1 H 1.0891976 44 6 C 82 1 H 1.0862185 44 6 C 83 1 H 1.0876502 84 7 N 85 1 H 1.0166815 84 7 N 86 1 H 1.0155018 84 7 N 87 1 H 1.0154578 (min) 8 42 Mo 88 7 N 1.8385249 88 7 N 89 7 N 1.1403877 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0895253 1.1057675 1.0753862 6 C 6 C 9 1.4626368 1.5360264 1.3250818 1 H 7 N 3 1.0158804 1.0166815 1.0154578 6 C 7 N 9 1.4532465 1.4689034 1.4428552 7 N 7 N 1 1.1403877 1.1403877 1.1403877 7 N 42 Mo 3 1.9818803 2.0827737 1.8385249 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -13.95 9.01 25.64 31.71 37.08 42.81 eigval : 48.81 57.69 66.92 77.30 91.43 95.70 eigval : 108.40 111.95 114.17 119.07 129.98 133.57 eigval : 137.62 146.95 155.19 159.28 163.20 170.92 eigval : 178.31 183.97 188.73 200.64 207.98 210.17 eigval : 218.89 222.20 231.37 237.42 245.93 248.77 eigval : 259.53 272.68 277.95 289.18 294.38 300.39 eigval : 308.50 315.93 327.13 332.11 350.36 357.62 eigval : 361.93 366.92 374.13 381.89 386.33 394.22 eigval : 399.32 405.45 408.87 420.89 424.53 430.64 eigval : 440.99 444.50 448.62 458.99 459.99 465.79 eigval : 469.54 477.39 482.18 507.36 511.40 517.75 eigval : 529.84 547.39 551.52 556.45 560.12 579.30 eigval : 590.88 596.00 691.47 696.97 707.91 777.12 eigval : 789.60 793.73 811.55 846.75 856.13 867.62 eigval : 877.65 880.47 883.45 885.94 887.53 896.61 eigval : 901.24 911.89 917.60 931.03 935.43 944.42 eigval : 945.92 951.02 957.39 963.06 965.48 975.29 eigval : 979.27 981.11 986.23 990.82 996.55 1002.57 eigval : 1007.94 1008.96 1027.81 1028.82 1030.36 1038.04 eigval : 1041.20 1043.54 1045.31 1047.17 1056.43 1067.39 eigval : 1093.42 1096.58 1106.40 1128.44 1133.62 1139.43 eigval : 1142.26 1146.59 1148.87 1155.78 1157.71 1166.34 eigval : 1171.65 1181.19 1198.84 1206.21 1222.96 1229.08 eigval : 1234.63 1242.81 1245.63 1251.17 1255.93 1268.50 eigval : 1281.59 1289.50 1294.07 1306.81 1310.88 1311.77 eigval : 1321.27 1326.03 1334.52 1337.40 1338.20 1353.97 eigval : 1371.29 1376.37 1381.41 1386.05 1395.47 1395.71 eigval : 1397.56 1398.20 1401.65 1417.86 1419.90 1422.82 eigval : 1450.65 1458.85 1462.75 1464.55 1467.15 1468.05 eigval : 1470.97 1471.97 1474.18 1475.52 1478.24 1480.06 eigval : 1481.36 1482.02 1485.05 1489.07 1491.10 1494.57 eigval : 1496.58 1497.24 1498.77 1504.28 1504.48 1508.50 eigval : 1509.47 1513.76 1517.16 1532.44 1542.82 1712.70 eigval : 1716.48 1719.07 2077.73 2763.25 2784.11 2834.90 eigval : 2866.48 2868.44 2871.38 2891.97 2897.12 2910.68 eigval : 2940.35 2954.64 2962.35 2964.97 2968.23 2977.45 eigval : 2979.22 2983.25 2989.10 2989.60 2990.44 3001.78 eigval : 3006.77 3007.49 3007.72 3011.93 3013.46 3014.55 eigval : 3016.95 3019.29 3020.99 3025.46 3026.80 3027.09 eigval : 3029.47 3029.67 3030.82 3031.90 3033.74 3036.95 eigval : 3041.67 3044.63 3045.02 3045.10 3047.87 3053.95 eigval : 3088.85 3093.11 3094.44 3106.46 3117.03 3139.46 eigval : 3381.74 3405.56 3411.66 reduced masses (amu) 1: 19.42 2: 13.04 3: 23.34 4: 24.21 5: 12.23 6: 15.39 7: 10.63 8: 11.38 9: 10.91 10: 11.62 11: 13.16 12: 11.08 13: 12.36 14: 10.37 15: 13.48 16: 11.25 17: 10.95 18: 18.06 19: 9.37 20: 21.74 21: 5.49 22: 12.68 23: 11.41 24: 9.99 25: 10.37 26: 10.54 27: 12.18 28: 17.75 29: 14.73 30: 14.31 31: 9.94 32: 11.88 33: 8.58 34: 9.40 35: 11.30 36: 19.75 37: 9.59 38: 11.20 39: 13.78 40: 25.31 41: 4.32 42: 7.16 43: 2.32 44: 9.79 45: 12.72 46: 4.92 47: 13.83 48: 25.39 49: 11.64 50: 11.77 51: 9.65 52: 7.91 53: 5.74 54: 9.71 55: 4.56 56: 10.99 57: 8.43 58: 9.57 59: 8.34 60: 10.89 61: 8.10 62: 7.25 63: 7.59 64: 8.13 65: 8.60 66: 6.97 67: 7.71 68: 8.45 69: 8.38 70: 9.96 71: 8.45 72: 6.66 73: 6.34 74: 9.28 75: 10.72 76: 11.43 77: 16.18 78: 9.78 79: 16.89 80: 26.86 81: 10.78 82: 10.71 83: 10.42 84: 9.76 85: 10.53 86: 8.53 87: 3.34 88: 3.04 89: 3.34 90: 6.86 91: 8.45 92: 8.21 93: 8.43 94: 6.80 95: 6.92 96: 7.44 97: 4.01 98: 6.61 99: 8.87 100: 4.32 101: 5.71 102: 4.42 103: 8.45 104: 7.24 105: 7.68 106: 5.86 107: 7.31 108: 5.40 109: 6.46 110: 5.66 111: 6.85 112: 6.36 113: 7.35 114: 6.82 115: 5.15 116: 6.17 117: 6.82 118: 6.49 119: 5.18 120: 5.03 121: 4.41 122: 5.27 123: 4.56 124: 4.82 125: 4.65 126: 5.25 127: 5.22 128: 4.51 129: 6.84 130: 6.90 131: 7.97 132: 9.57 133: 9.32 134: 9.81 135: 9.36 136: 6.81 137: 6.14 138: 6.52 139: 6.47 140: 6.93 141: 6.57 142: 6.42 143: 7.56 144: 6.46 145: 7.62 146: 7.03 147: 7.14 148: 5.28 149: 5.80 150: 3.71 151: 4.98 152: 6.37 153: 6.80 154: 7.32 155: 6.80 156: 5.73 157: 5.77 158: 6.80 159: 8.55 160: 4.98 161: 4.91 162: 4.14 163: 4.06 164: 4.17 165: 3.56 166: 3.52 167: 3.87 168: 3.29 169: 3.36 170: 3.35 171: 3.44 172: 3.05 173: 2.93 174: 3.01 175: 3.00 176: 2.99 177: 2.92 178: 2.57 179: 2.59 180: 2.40 181: 1.97 182: 1.86 183: 1.84 184: 1.77 185: 1.87 186: 1.84 187: 1.82 188: 1.75 189: 1.82 190: 1.61 191: 1.66 192: 1.72 193: 1.72 194: 1.73 195: 1.65 196: 1.61 197: 1.74 198: 1.66 199: 1.67 200: 1.79 201: 1.68 202: 1.65 203: 1.60 204: 1.63 205: 1.64 206: 1.59 207: 1.64 208: 1.70 209: 1.65 210: 11.25 211: 11.25 212: 11.26 213: 14.00 214: 1.79 215: 1.76 216: 1.71 217: 1.57 218: 1.73 219: 1.93 220: 1.76 221: 1.43 222: 1.61 223: 1.72 224: 1.70 225: 1.96 226: 1.98 227: 1.77 228: 1.50 229: 1.48 230: 1.78 231: 1.81 232: 1.80 233: 1.71 234: 1.57 235: 1.77 236: 1.79 237: 1.69 238: 1.86 239: 1.70 240: 1.86 241: 1.93 242: 1.75 243: 1.78 244: 1.44 245: 1.67 246: 1.71 247: 1.51 248: 1.61 249: 1.67 250: 1.63 251: 1.91 252: 1.85 253: 1.55 254: 1.60 255: 1.64 256: 1.58 257: 1.62 258: 1.76 259: 1.52 260: 1.58 261: 1.67 262: 2.07 263: 2.02 264: 1.93 265: 1.44 266: 1.85 267: 2.05 IR intensities (km·mol⁻¹) 1: 0.15 2: 0.01 3: 0.18 4: 0.03 5: 0.23 6: 0.38 7: 1.77 8: 0.63 9: 0.63 10: 0.91 11: 1.19 12: 0.18 13: 6.14 14: 0.83 15: 0.15 16: 0.87 17: 0.94 18: 5.10 19: 0.66 20: 12.05 21: 0.46 22: 0.51 23: 10.55 24: 2.51 25: 4.06 26: 2.46 27: 3.32 28: 3.98 29: 3.22 30: 5.34 31: 2.00 32: 1.98 33: 7.70 34: 2.46 35: 0.85 36: 36.54 37: 0.66 38: 0.33 39: 6.68 40: 23.44 41: 6.96 42: 7.05 43: 0.40 44: 2.57 45: 7.06 46: 0.24 47: 4.80 48: 16.28 49: 7.77 50: 14.81 51: 4.19 52: 7.67 53: 2.09 54: 0.88 55: 11.69 56: 19.89 57: 4.23 58: 45.55 59: 11.16 60: 8.33 61: 1.95 62: 1.73 63: 4.01 64: 0.42 65: 10.05 66: 48.40 67: 34.40 68: 4.13 69: 7.16 70: 22.44 71: 4.50 72: 16.64 73: 13.61 74: 4.81 75: 6.59 76: 12.16 77: 8.74 78: 13.51 79: 0.90 80: 26.57 81: 13.54 82: 28.54 83: 7.04 84: 10.29 85: 22.22 86: 6.72 87: 3.17 88: 0.12 89: 0.28 90: 12.32 91: 35.13 92: 24.10 93: 11.58 94: 53.66 95: 43.46 96: 7.15 97: 27.38 98: 13.44 99: 1.12 100: 23.05 101: 10.00 102: 18.13 103: 13.46 104: 12.56 105: 14.08 106: 9.26 107: 20.32 108: 4.67 109: 30.95 110: 26.79 111: 33.01 112: 2.09 113: 12.42 114: 32.37 115: 0.52 116: 15.50 117: 11.26 118: 2.87 119: 2.66 120: 1.76 121: 3.53 122: 16.84 123: 5.50 124: 0.42 125: 2.74 126: 1.57 127: 1.34 128: 2.48 129: 0.24 130: 2.94 131: 4.81 132: 23.77 133: 17.83 134: 26.85 135: 44.52 136: 61.98 137:137.80 138:137.35 139:121.45 140: 7.38 141: 22.46 142:202.79 143: 54.31 144:191.69 145:188.86 146:140.70 147: 21.79 148: 38.67 149: 10.24 150: 8.71 151: 29.83 152: 10.82 153: 61.77 154:104.63 155: 88.96 156: 28.56 157: 14.61 158: 20.26 159: 46.10 160:115.34 161: 16.74 162: 12.99 163: 20.71 164: 2.57 165: 1.99 166: 27.77 167: 16.78 168: 2.76 169: 2.86 170: 6.20 171: 5.50 172: 3.81 173: 1.14 174: 8.14 175: 0.88 176: 13.15 177: 1.17 178: 14.31 179: 15.06 180: 16.64 181: 0.47 182: 12.54 183: 8.87 184: 2.00 185: 0.19 186: 0.08 187: 3.71 188: 5.47 189: 3.22 190: 6.75 191: 9.00 192: 3.53 193: 2.17 194: 1.25 195: 15.63 196: 4.51 197: 3.10 198: 13.32 199: 3.85 200: 4.91 201: 1.21 202: 7.28 203: 3.63 204: 3.08 205: 0.08 206: 8.19 207: 6.56 208: 31.45 209: 65.29 210: 59.10 211: 55.57 212: 43.28 213:****** 214: 41.02 215: 88.87 216:134.13 217:152.29 218:114.02 219: 58.23 220:118.19 221:130.13 222:115.99 223: 20.12 224: 52.34 225: 59.03 226: 59.79 227: 81.54 228: 71.23 229: 53.65 230: 65.73 231: 69.22 232: 36.00 233: 22.02 234: 23.77 235: 27.54 236: 12.45 237: 42.91 238: 83.21 239:113.01 240: 84.00 241: 72.87 242: 11.91 243:104.23 244: 34.21 245: 62.10 246: 78.13 247: 87.06 248: 43.78 249: 30.76 250: 47.85 251: 60.40 252: 73.52 253: 24.52 254: 76.02 255: 19.41 256: 55.84 257: 51.23 258: 39.68 259: 54.68 260: 60.45 261: 70.34 262: 94.41 263: 75.07 264: 53.10 265: 30.11 266: 32.96 267: 59.16 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 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 13.949547564844476 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # 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 13.95 -2.19133 ( 0.60%) -1.43466 ( 99.40%) -1.43921 2 9.01 -2.44992 ( 0.11%) -1.56395 ( 99.89%) -1.56488 3 25.64 -1.83105 ( 6.46%) -1.25441 ( 93.54%) -1.29169 4 31.71 -1.70534 ( 13.92%) -1.19147 ( 86.08%) -1.26299 5 37.08 -1.61279 ( 23.22%) -1.14509 ( 76.78%) -1.25370 6 42.81 -1.52797 ( 34.95%) -1.10255 ( 65.05%) -1.25121 7 48.81 -1.45046 ( 47.60%) -1.06364 ( 52.40%) -1.24777 8 57.69 -1.35199 ( 63.93%) -1.01414 ( 36.07%) -1.23013 9 66.92 -1.26478 ( 76.24%) -0.97021 ( 23.76%) -1.19478 10 77.30 -1.18014 ( 85.10%) -0.92746 ( 14.90%) -1.14250 11 91.43 -1.08206 ( 91.79%) -0.87775 ( 8.21%) -1.06529 12 95.70 -1.05548 ( 93.06%) -0.86423 ( 6.94%) -1.04222 13 108.40 -0.98311 ( 95.67%) -0.82731 ( 4.33%) -0.97636 14 111.95 -0.96448 ( 96.17%) -0.81777 ( 3.83%) -0.95887 15 114.17 -0.95311 ( 96.45%) -0.81195 ( 3.55%) -0.94810 16 119.07 -0.92883 ( 96.98%) -0.79948 ( 3.02%) -0.92493 17 129.98 -0.87845 ( 97.86%) -0.77353 ( 2.14%) -0.87620 18 133.57 -0.86285 ( 98.07%) -0.76546 ( 1.93%) -0.86097 19 137.62 -0.84577 ( 98.29%) -0.75661 ( 1.71%) -0.84425 20 146.95 -0.80840 ( 98.68%) -0.73718 ( 1.32%) -0.80746 21 155.19 -0.77744 ( 98.93%) -0.72100 ( 1.07%) -0.77684 22 159.28 -0.76275 ( 99.04%) -0.71330 ( 0.96%) -0.76227 23 163.20 -0.74905 ( 99.13%) -0.70610 ( 0.87%) -0.74868 24 170.92 -0.72311 ( 99.27%) -0.69241 ( 0.73%) -0.72289 25 178.31 -0.69948 ( 99.39%) -0.67988 ( 0.61%) -0.69936 26 183.97 -0.68208 ( 99.46%) -0.67061 ( 0.54%) -0.68202 27 188.73 -0.66794 ( 99.51%) -0.66305 ( 0.49%) -0.66792 28 200.64 -0.63422 ( 99.62%) -0.64492 ( 0.38%) -0.63426 29 207.98 -0.61458 ( 99.67%) -0.63427 ( 0.33%) -0.61465 30 210.17 -0.60887 ( 99.68%) -0.63117 ( 0.32%) -0.60894 31 218.89 -0.58684 ( 99.73%) -0.61913 ( 0.27%) -0.58692 32 222.20 -0.57873 ( 99.74%) -0.61468 ( 0.26%) -0.57882 33 231.37 -0.55702 ( 99.78%) -0.60270 ( 0.22%) -0.55712 34 237.42 -0.54326 ( 99.80%) -0.59505 ( 0.20%) -0.54336 35 245.93 -0.52461 ( 99.83%) -0.58462 ( 0.17%) -0.52471 36 248.77 -0.51857 ( 99.84%) -0.58123 ( 0.16%) -0.51867 37 259.53 -0.49640 ( 99.86%) -0.56868 ( 0.14%) -0.49650 38 272.68 -0.47082 ( 99.89%) -0.55404 ( 0.11%) -0.47092 39 277.95 -0.46102 ( 99.90%) -0.54837 ( 0.10%) -0.46111 40 289.18 -0.44090 ( 99.91%) -0.53664 ( 0.09%) -0.44098 41 294.38 -0.43192 ( 99.92%) -0.53136 ( 0.08%) -0.43201 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.357E+19 25595.207 156.233 158.184 ROT 0.261E+08 888.752 2.981 36.917 INT 0.932E+26 26483.960 159.213 195.101 TR 0.133E+29 1481.254 4.968 44.900 TOT 27965.2135 164.1816 240.0004 1004.1615 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.445654E-01 0.820233E+00 0.114032E+00 0.706201E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -107.217078703895 Eh :: ::.................................................:: :: total energy -107.923279685554 Eh :: :: zero point energy 0.775667488291 Eh :: :: G(RRHO) w/o ZPVE -0.069466506631 Eh :: :: G(RRHO) contrib. 0.706200981660 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -107.923279685554 Eh | | TOTAL ENTHALPY -107.103046792762 Eh | | TOTAL FREE ENERGY -107.217078703895 Eh | | GRADIENT NORM 0.000501742444 Eh/α | | HOMO-LUMO GAP 0.889841677563 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:43:25.150 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 25.980 sec * cpu-time: 0 d, 0 h, 3 min, 22.032 sec * ratio c/w: 7.776 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.103 sec * cpu-time: 0 d, 0 h, 0 min, 0.800 sec * ratio c/w: 7.788 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 3.366 sec * cpu-time: 0 d, 0 h, 0 min, 26.332 sec * ratio c/w: 7.822 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 22.225 sec * cpu-time: 0 d, 0 h, 2 min, 53.203 sec * ratio c/w: 7.793 speedup