----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:39.202 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111111111111111111111122222 # atoms in fragment 1/2: 135 7 fragment masses (1/2) : 817.14 33.05 CMA distance (Bohr) : 4.391 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 ................................................... : SETUP : :.................................................: : # basis functions 313 : : # atomic orbitals 312 : : # shells 198 : : # electrons 317 : : 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 -169.6157977 -0.169616E+03 0.428E+00 0.83 0.0 T 2 -169.3594500 0.256348E+00 0.459E+00 0.62 1.0 T 3 -170.9334632 -0.157401E+01 0.248E+00 0.75 1.0 T 4 -171.0222373 -0.887741E-01 0.138E+00 0.70 1.0 T 5 -171.0268781 -0.464078E-02 0.914E-01 0.70 1.0 T 6 -171.0312268 -0.434873E-02 0.597E-01 0.72 1.0 T 7 -171.0335940 -0.236719E-02 0.172E-01 0.71 1.0 T 8 -171.0340483 -0.454321E-03 0.928E-02 0.70 1.0 T 9 -171.0340607 -0.124014E-04 0.529E-02 0.70 1.0 T 10 -171.0340999 -0.391593E-04 0.302E-02 0.70 1.0 T 11 -171.0341123 -0.123899E-04 0.174E-02 0.70 1.0 T 12 -171.0341152 -0.294470E-05 0.631E-03 0.70 1.3 T 13 -171.0341164 -0.117768E-05 0.300E-03 0.70 2.8 T 14 -171.0341165 -0.110929E-06 0.140E-03 0.70 6.0 T 15 -171.0341166 -0.510106E-07 0.980E-04 0.70 8.6 T 16 -171.0341166 0.104507E-08 0.583E-04 0.70 14.4 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7445508 -20.2603 ... ... ... ... 153 2.0000 -0.3741692 -10.1817 154 2.0000 -0.3702238 -10.0743 155 2.0000 -0.3627823 -9.8718 156 2.0000 -0.3571958 -9.7198 157 2.0000 -0.3560029 -9.6873 158 2.0000 -0.3543001 -9.6410 159 1.0000 -0.2896874 -7.8828 (HOMO) 160 0.0000 -0.2638675 -7.1802 (LUMO) 161 -0.2193738 -5.9695 162 -0.1993732 -5.4252 163 -0.1435335 -3.9057 164 -0.0969662 -2.6386 ... ... ... 312 1.9333003 52.6078 ------------------------------------------------------------- HL-Gap 0.0258199 Eh 0.7026 eV Fermi-level -0.2993856 Eh -8.1467 eV SCC (total) 0 d, 0 h, 0 min, 0.290 sec SCC setup ... 0 min, 0.004 sec ( 1.221%) Dispersion ... 0 min, 0.003 sec ( 0.993%) classical contributions ... 0 min, 0.000 sec ( 0.095%) integral evaluation ... 0 min, 0.012 sec ( 4.123%) iterations ... 0 min, 0.198 sec ( 68.391%) molecular gradient ... 0 min, 0.072 sec ( 24.720%) printout ... 0 min, 0.001 sec ( 0.444%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.976674272024 Eh :: :: total w/o Gsasa/hb -168.932372789531 Eh :: :: gradient norm 0.081368251539 Eh/a0 :: :: HOMO-LUMO gap 0.702594644694 eV :: ::.................................................:: :: SCC energy -171.034116574615 Eh :: :: -> isotropic ES 0.158792817106 Eh :: :: -> anisotropic ES 0.037770608226 Eh :: :: -> anisotropic XC 0.108984502954 Eh :: :: -> dispersion -0.188623009157 Eh :: :: -> Gsolv -0.078129854391 Eh :: :: -> Gelec -0.033828371899 Eh :: :: -> Gsasa -0.048825362364 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.043759912048 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 426 : : ANC micro-cycles 20 : : degrees of freedom 420 : :.................................................: : 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 1.1325806227100851E-002 Lowest eigenvalues of input Hessian 0.010000 0.011206 0.011245 0.011316 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011333 0.011353 0.011464 0.011563 0.011612 0.011724 0.011777 0.011819 Highest eigenvalues 1.460714 1.465699 1.488384 1.490077 1.494049 1.529072 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -171.0341166 -0.171034E+03 0.300E-04 0.70 0.0 T 2 -171.0341166 0.353623E-08 0.702E-04 0.70 12.0 T 3 -171.0341166 -0.539288E-08 0.873E-05 0.70 96.1 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.071 sec * total energy : -168.9766743 Eh change -0.1309544E-07 Eh gradient norm : 0.0813680 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3857588 α lambda -0.1763883E-01 maximum displ.: 0.0798022 α in ANC's #74, #171, #170, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -171.1243406 -0.171124E+03 0.148E-01 0.71 0.0 T 2 -171.1243255 0.151225E-04 0.176E-01 0.70 1.0 T 3 -171.1244813 -0.155835E-03 0.901E-02 0.71 1.0 T 4 -171.1244780 0.327985E-05 0.759E-02 0.70 1.0 T 5 -171.1245123 -0.342676E-04 0.181E-02 0.71 1.0 T 6 -171.1245143 -0.198409E-05 0.105E-02 0.71 1.0 T 7 -171.1245149 -0.634327E-06 0.407E-03 0.71 2.1 T 8 -171.1245151 -0.139571E-06 0.155E-03 0.71 5.4 T 9 -171.1245151 -0.238186E-07 0.705E-04 0.71 11.9 T 10 -171.1245151 -0.174174E-08 0.705E-04 0.71 11.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -168.9886840 Eh change -0.1200967E-01 Eh gradient norm : 0.0341776 Eh/α predicted -0.1013359E-01 ( -15.62%) displ. norm : 0.3593846 α lambda -0.5428460E-02 maximum displ.: 0.0949282 α in ANC's #1, #37, #74, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -171.1730581 -0.171173E+03 0.100E-01 0.71 0.0 T 2 -171.1730172 0.408546E-04 0.139E-01 0.70 1.0 T 3 -171.1731429 -0.125635E-03 0.583E-02 0.71 1.0 T 4 -171.1731271 0.158026E-04 0.507E-02 0.71 1.0 T 5 -171.1731556 -0.285274E-04 0.141E-02 0.71 1.0 T 6 -171.1731562 -0.561517E-06 0.668E-03 0.71 1.3 T 7 -171.1731574 -0.125896E-05 0.396E-03 0.71 2.1 T 8 -171.1731576 -0.143018E-06 0.146E-03 0.71 5.8 T 9 -171.1731575 0.290419E-07 0.103E-03 0.71 8.2 T 10 -171.1731576 -0.722985E-07 0.314E-04 0.71 26.7 T 11 -171.1731576 0.129816E-08 0.358E-04 0.71 23.5 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.071 sec * total energy : -168.9920059 Eh change -0.3321963E-02 Eh gradient norm : 0.0108791 Eh/α predicted -0.3068600E-02 ( -7.63%) displ. norm : 0.2866139 α lambda -0.1226722E-02 maximum displ.: 0.1008572 α in ANC's #1, #12, #33, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -171.1785904 -0.171179E+03 0.431E-02 0.71 0.0 T 2 -171.1785894 0.978406E-06 0.502E-02 0.71 1.0 T 3 -171.1786124 -0.230198E-04 0.248E-02 0.71 1.0 T 4 -171.1786083 0.412578E-05 0.195E-02 0.71 1.0 T 5 -171.1786148 -0.652292E-05 0.740E-03 0.71 1.1 T 6 -171.1786149 -0.874635E-07 0.262E-03 0.71 3.2 T 7 -171.1786152 -0.304744E-06 0.239E-03 0.71 3.5 T 8 -171.1786153 -0.149198E-06 0.106E-03 0.71 7.9 T 9 -171.1786154 -0.185331E-07 0.319E-04 0.71 26.3 T 10 -171.1786154 -0.253647E-08 0.141E-04 0.71 59.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.069 sec * total energy : -168.9929162 Eh change -0.9102412E-03 Eh gradient norm : 0.0090908 Eh/α predicted -0.6637861E-03 ( -27.08%) displ. norm : 0.3797830 α lambda -0.1030852E-02 maximum displ.: 0.1287177 α in ANC's #1, #12, #14, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -171.1766200 -0.171177E+03 0.515E-02 0.71 0.0 T 2 -171.1766261 -0.615346E-05 0.584E-02 0.71 1.0 T 3 -171.1766563 -0.302435E-04 0.275E-02 0.71 1.0 T 4 -171.1766532 0.312010E-05 0.213E-02 0.71 1.0 T 5 -171.1766593 -0.605642E-05 0.130E-02 0.71 1.0 T 6 -171.1766603 -0.969974E-06 0.288E-03 0.71 2.9 T 7 -171.1766604 -0.144118E-06 0.265E-03 0.71 3.2 T 8 -171.1766607 -0.278837E-06 0.129E-03 0.71 6.5 T 9 -171.1766607 -0.662260E-08 0.461E-04 0.71 18.2 T 10 -171.1766607 -0.577589E-08 0.213E-04 0.71 39.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.069 sec * total energy : -168.9936567 Eh change -0.7405469E-03 Eh gradient norm : 0.0075520 Eh/α predicted -0.5897749E-03 ( -20.36%) displ. norm : 0.3741084 α lambda -0.6527581E-03 maximum displ.: 0.1228058 α in ANC's #12, #1, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -171.1726380 -0.171173E+03 0.525E-02 0.70 0.0 T 2 -171.1726269 0.111378E-04 0.849E-02 0.71 1.0 T 3 -171.1726686 -0.416740E-04 0.260E-02 0.71 1.0 T 4 -171.1726657 0.289300E-05 0.266E-02 0.71 1.0 T 5 -171.1726714 -0.575091E-05 0.820E-03 0.71 1.0 T 6 -171.1726724 -0.953323E-06 0.252E-03 0.71 3.3 T 7 -171.1726724 -0.148853E-07 0.245E-03 0.71 3.4 T 8 -171.1726725 -0.777766E-07 0.780E-04 0.71 10.8 T 9 -171.1726725 0.394337E-08 0.523E-04 0.71 16.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -168.9941375 Eh change -0.4808350E-03 Eh gradient norm : 0.0060559 Eh/α predicted -0.3720614E-03 ( -22.62%) displ. norm : 0.3827957 α lambda -0.5125566E-03 maximum displ.: 0.1205326 α in ANC's #12, #1, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -171.1706907 -0.171171E+03 0.530E-02 0.70 0.0 T 2 -171.1706641 0.266234E-04 0.995E-02 0.70 1.0 T 3 -171.1707169 -0.528792E-04 0.228E-02 0.70 1.0 T 4 -171.1707132 0.374006E-05 0.263E-02 0.70 1.0 T 5 -171.1707189 -0.573420E-05 0.734E-03 0.70 1.1 T 6 -171.1707198 -0.882187E-06 0.310E-03 0.70 2.7 T 7 -171.1707198 0.112372E-07 0.256E-03 0.70 3.3 T 8 -171.1707199 -0.746273E-07 0.521E-04 0.70 16.1 T 9 -171.1707199 -0.395744E-09 0.394E-04 0.70 21.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.069 sec * total energy : -168.9945208 Eh change -0.3832098E-03 Eh gradient norm : 0.0055489 Eh/α predicted -0.2938344E-03 ( -23.32%) displ. norm : 0.3809383 α lambda -0.4316152E-03 maximum displ.: 0.1186845 α in ANC's #17, #12, #1, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -171.1709193 -0.171171E+03 0.459E-02 0.69 0.0 T 2 -171.1708967 0.226241E-04 0.869E-02 0.69 1.0 T 3 -171.1709360 -0.392487E-04 0.196E-02 0.69 1.0 T 4 -171.1709308 0.513831E-05 0.235E-02 0.69 1.0 T 5 -171.1709370 -0.621055E-05 0.586E-03 0.69 1.4 T 6 -171.1709377 -0.662893E-06 0.282E-03 0.69 3.0 T 7 -171.1709377 0.427364E-07 0.251E-03 0.69 3.3 T 8 -171.1709378 -0.921688E-07 0.337E-04 0.69 24.9 T 9 -171.1709378 -0.119820E-08 0.361E-04 0.69 23.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -168.9948430 Eh change -0.3222008E-03 Eh gradient norm : 0.0055312 Eh/α predicted -0.2471256E-03 ( -23.30%) displ. norm : 0.3731770 α lambda -0.3423476E-03 maximum displ.: 0.1265163 α in ANC's #17, #12, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -171.1731435 -0.171173E+03 0.373E-02 0.68 0.0 T 2 -171.1731320 0.114913E-04 0.635E-02 0.68 1.0 T 3 -171.1731528 -0.208070E-04 0.176E-02 0.68 1.0 T 4 -171.1731491 0.371151E-05 0.204E-02 0.68 1.0 T 5 -171.1731534 -0.432008E-05 0.522E-03 0.68 1.6 T 6 -171.1731540 -0.538164E-06 0.188E-03 0.68 4.5 T 7 -171.1731540 0.179324E-08 0.183E-03 0.68 4.6 T 8 -171.1731540 -0.366617E-07 0.312E-04 0.68 26.9 T 9 -171.1731540 -0.629313E-09 0.398E-04 0.68 21.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.069 sec * total energy : -168.9950984 Eh change -0.2554160E-03 Eh gradient norm : 0.0048494 Eh/α predicted -0.1950127E-03 ( -23.65%) displ. norm : 0.3838405 α lambda -0.2676884E-03 maximum displ.: 0.1329919 α in ANC's #17, #3, #28, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -171.1748883 -0.171175E+03 0.343E-02 0.67 0.0 T 2 -171.1748830 0.527245E-05 0.486E-02 0.67 1.0 T 3 -171.1748942 -0.111351E-04 0.180E-02 0.67 1.0 T 4 -171.1748928 0.131761E-05 0.183E-02 0.67 1.0 T 5 -171.1748949 -0.203003E-05 0.557E-03 0.67 1.5 T 6 -171.1748952 -0.378391E-06 0.139E-03 0.67 6.0 T 7 -171.1748952 0.199708E-08 0.138E-03 0.67 6.1 T 8 -171.1748953 -0.164071E-07 0.392E-04 0.67 21.4 T 9 -171.1748953 -0.333355E-08 0.120E-04 0.67 70.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.069 sec * total energy : -168.9953018 Eh change -0.2034178E-03 Eh gradient norm : 0.0040369 Eh/α predicted -0.1535650E-03 ( -24.51%) displ. norm : 0.4057619 α lambda -0.2354212E-03 maximum displ.: 0.1403948 α in ANC's #17, #3, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -171.1761687 -0.171176E+03 0.327E-02 0.66 0.0 T 2 -171.1761663 0.240216E-05 0.379E-02 0.66 1.0 T 3 -171.1761721 -0.581524E-05 0.185E-02 0.66 1.0 T 4 -171.1761721 -0.383807E-07 0.103E-02 0.66 1.0 T 5 -171.1761732 -0.103745E-05 0.536E-03 0.66 1.6 T 6 -171.1761734 -0.193154E-06 0.150E-03 0.66 5.6 T 7 -171.1761734 -0.546109E-08 0.125E-03 0.66 6.7 T 8 -171.1761734 -0.102103E-07 0.348E-04 0.66 24.1 T 9 -171.1761734 -0.295233E-08 0.259E-04 0.66 32.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.069 sec * total energy : -168.9954824 Eh change -0.1805940E-03 Eh gradient norm : 0.0037602 Eh/α predicted -0.1370969E-03 ( -24.09%) displ. norm : 0.4218186 α lambda -0.2122652E-03 maximum displ.: 0.1385241 α in ANC's #17, #3, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -171.1764164 -0.171176E+03 0.326E-02 0.66 0.0 T 2 -171.1764121 0.432171E-05 0.405E-02 0.66 1.0 T 3 -171.1764186 -0.644724E-05 0.197E-02 0.66 1.0 T 4 -171.1764172 0.136796E-05 0.221E-02 0.66 1.0 T 5 -171.1764199 -0.268530E-05 0.284E-03 0.66 3.0 T 6 -171.1764200 -0.129174E-06 0.169E-03 0.66 5.0 T 7 -171.1764200 -0.192768E-07 0.862E-04 0.66 9.7 T 8 -171.1764200 -0.327540E-08 0.254E-04 0.66 33.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -168.9956458 Eh change -0.1634468E-03 Eh gradient norm : 0.0036813 Eh/α predicted -0.1250175E-03 ( -23.51%) displ. norm : 0.4112536 α lambda -0.2007326E-03 maximum displ.: 0.1266758 α in ANC's #7, #3, #17, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -171.1770047 -0.171177E+03 0.320E-02 0.66 0.0 T 2 -171.1769958 0.893931E-05 0.494E-02 0.66 1.0 T 3 -171.1770075 -0.116550E-04 0.181E-02 0.66 1.0 T 4 -171.1770063 0.113299E-05 0.198E-02 0.66 1.0 T 5 -171.1770084 -0.208609E-05 0.227E-03 0.66 3.7 T 6 -171.1770085 -0.126592E-06 0.127E-03 0.66 6.6 T 7 -171.1770086 -0.224433E-07 0.857E-04 0.66 9.8 T 8 -171.1770086 -0.292439E-08 0.227E-04 0.66 37.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -168.9957988 Eh change -0.1530040E-03 Eh gradient norm : 0.0033855 Eh/α predicted -0.1173458E-03 ( -23.31%) displ. norm : 0.4417173 α lambda -0.1941761E-03 maximum displ.: 0.1447567 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -171.1753970 -0.171175E+03 0.298E-02 0.66 0.0 T 2 -171.1753946 0.243855E-05 0.308E-02 0.66 1.0 T 3 -171.1753978 -0.318627E-05 0.209E-02 0.66 1.0 T 4 -171.1753976 0.224023E-06 0.192E-02 0.66 1.0 T 5 -171.1753998 -0.219013E-05 0.284E-03 0.66 3.0 T 6 -171.1753998 -0.281005E-07 0.208E-03 0.66 4.0 T 7 -171.1753999 -0.816270E-07 0.666E-04 0.66 12.6 T 8 -171.1753999 -0.382715E-08 0.304E-04 0.66 27.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -168.9959432 Eh change -0.1443261E-03 Eh gradient norm : 0.0035934 Eh/α predicted -0.1160333E-03 ( -19.60%) displ. norm : 0.4683357 α lambda -0.2763452E-03 maximum displ.: 0.1635323 α in ANC's #4, #7, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -171.1789630 -0.171179E+03 0.469E-02 0.68 0.0 T 2 -171.1789260 0.370207E-04 0.974E-02 0.67 1.0 T 3 -171.1789806 -0.545773E-04 0.186E-02 0.68 1.0 T 4 -171.1789780 0.254744E-05 0.224E-02 0.68 1.0 T 5 -171.1789815 -0.350715E-05 0.710E-03 0.68 1.2 T 6 -171.1789823 -0.769520E-06 0.247E-03 0.68 3.4 T 7 -171.1789823 0.544281E-08 0.193E-03 0.68 4.3 T 8 -171.1789824 -0.484798E-07 0.323E-04 0.68 26.0 T 9 -171.1789824 -0.103111E-08 0.260E-04 0.68 32.3 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.069 sec * total energy : -168.9960842 Eh change -0.1409909E-03 Eh gradient norm : 0.0063840 Eh/α predicted -0.1684981E-03 ( 19.51%) displ. norm : 0.3960663 α lambda -0.2199862E-03 maximum displ.: 0.1393916 α in ANC's #7, #4, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -171.1753886 -0.171175E+03 0.269E-02 0.68 0.0 T 2 -171.1753869 0.168168E-05 0.298E-02 0.68 1.0 T 3 -171.1753908 -0.391971E-05 0.166E-02 0.68 1.0 T 4 -171.1753901 0.702237E-06 0.747E-03 0.68 1.1 T 5 -171.1753916 -0.152431E-05 0.335E-03 0.68 2.5 T 6 -171.1753917 -0.277049E-07 0.135E-03 0.68 6.2 T 7 -171.1753917 -0.816001E-07 0.628E-04 0.68 13.4 T 8 -171.1753917 -0.468566E-08 0.433E-04 0.68 19.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.069 sec * total energy : -168.9962446 Eh change -0.1604887E-03 Eh gradient norm : 0.0047558 Eh/α predicted -0.1272487E-03 ( -20.71%) displ. norm : 0.3383191 α lambda -0.1963449E-03 maximum displ.: 0.1283938 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -171.1748732 -0.171175E+03 0.217E-02 0.69 0.0 T 2 -171.1748729 0.370014E-06 0.213E-02 0.69 1.0 T 3 -171.1748755 -0.260969E-05 0.148E-02 0.69 1.0 T 4 -171.1748750 0.450491E-06 0.911E-03 0.69 1.0 T 5 -171.1748765 -0.145155E-05 0.464E-03 0.69 1.8 T 6 -171.1748766 -0.124996E-06 0.116E-03 0.69 7.2 T 7 -171.1748767 -0.604438E-07 0.692E-04 0.69 12.1 T 8 -171.1748767 -0.878413E-08 0.421E-04 0.69 20.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -168.9963877 Eh change -0.1430795E-03 Eh gradient norm : 0.0042693 Eh/α predicted -0.1094105E-03 ( -23.53%) displ. norm : 0.3159414 α lambda -0.1435161E-03 maximum displ.: 0.1288641 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -171.1753256 -0.171175E+03 0.201E-02 0.70 0.0 T 2 -171.1753237 0.183652E-05 0.255E-02 0.70 1.0 T 3 -171.1753273 -0.355208E-05 0.135E-02 0.70 1.0 T 4 -171.1753271 0.239948E-06 0.956E-03 0.70 1.0 T 5 -171.1753279 -0.859135E-06 0.319E-03 0.70 2.6 T 6 -171.1753280 -0.137017E-06 0.828E-04 0.70 10.1 T 7 -171.1753281 -0.556292E-08 0.670E-04 0.70 12.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.071 sec * total energy : -168.9964884 Eh change -0.1006884E-03 Eh gradient norm : 0.0028460 Eh/α predicted -0.7892473E-04 ( -21.61%) displ. norm : 0.3165715 α lambda -0.8973946E-04 maximum displ.: 0.1357988 α in ANC's #4, #7, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -171.1760410 -0.171176E+03 0.189E-02 0.71 0.0 T 2 -171.1760380 0.292221E-05 0.270E-02 0.71 1.0 T 3 -171.1760420 -0.397170E-05 0.116E-02 0.71 1.0 T 4 -171.1760419 0.149451E-06 0.905E-03 0.71 1.0 T 5 -171.1760424 -0.566354E-06 0.203E-03 0.71 4.1 T 6 -171.1760425 -0.630840E-07 0.756E-04 0.71 11.1 T 7 -171.1760425 -0.300096E-08 0.461E-04 0.71 18.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.068 sec * total energy : -168.9965576 Eh change -0.6920231E-04 Eh gradient norm : 0.0025444 Eh/α predicted -0.4937066E-04 ( -28.66%) displ. norm : 0.2986692 α lambda -0.1011985E-03 maximum displ.: 0.1336128 α in ANC's #4, #8, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -171.1775764 -0.171178E+03 0.178E-02 0.72 0.0 T 2 -171.1775762 0.220143E-06 0.182E-02 0.72 1.0 T 3 -171.1775773 -0.108207E-05 0.146E-02 0.72 1.0 T 4 -171.1775774 -0.148789E-06 0.533E-03 0.72 1.6 T 5 -171.1775781 -0.725186E-06 0.260E-03 0.72 3.2 T 6 -171.1775783 -0.108037E-06 0.882E-04 0.72 9.5 T 7 -171.1775783 0.372773E-08 0.567E-04 0.72 14.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -168.9966359 Eh change -0.7825858E-04 Eh gradient norm : 0.0030342 Eh/α predicted -0.5511442E-04 ( -29.57%) displ. norm : 0.4586460 α lambda -0.1218736E-03 maximum displ.: 0.2018403 α in ANC's #4, #8, #7, ... * RMSD in coord.: 0.4876685 α energy gain -0.1996160E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0479993444297802E-002 Lowest eigenvalues of input Hessian 0.010000 0.010455 0.010462 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010517 0.010551 0.010591 0.010648 0.010797 0.010884 0.010948 0.010996 0.011125 Highest eigenvalues 1.496077 1.502868 1.513313 1.530335 1.541271 1.661570 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -171.1774247 -0.171177E+03 0.257E-02 0.72 0.0 T 2 -171.1774249 -0.189985E-06 0.217E-02 0.72 1.0 T 3 -171.1774246 0.327031E-06 0.240E-02 0.72 1.0 T 4 -171.1774264 -0.175571E-05 0.856E-03 0.72 1.0 T 5 -171.1774281 -0.178257E-05 0.507E-03 0.72 1.7 T 6 -171.1774283 -0.179364E-06 0.106E-03 0.72 7.9 T 7 -171.1774283 0.123933E-08 0.913E-04 0.72 9.2 T 8 -171.1774284 -0.309525E-07 0.304E-04 0.72 27.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.070 sec * total energy : -168.9967274 Eh change -0.9150723E-04 Eh gradient norm : 0.0034184 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0390777 α lambda -0.4056768E-04 maximum displ.: 0.0150356 α in ANC's #14, #2, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -171.1773288 -0.171177E+03 0.688E-03 0.72 0.0 T 2 -171.1773282 0.572914E-06 0.133E-02 0.72 1.0 T 3 -171.1773293 -0.110042E-05 0.290E-03 0.72 2.9 T 4 -171.1773292 0.109331E-06 0.305E-03 0.72 2.7 T 5 -171.1773293 -0.129384E-06 0.150E-03 0.72 5.6 T 6 -171.1773294 -0.275372E-07 0.310E-04 0.72 27.0 T 7 -171.1773294 -0.141057E-09 0.263E-04 0.72 31.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -168.9967599 Eh change -0.3252428E-04 Eh gradient norm : 0.0017377 Eh/α predicted -0.2032035E-04 ( -37.52%) displ. norm : 0.1613996 α lambda -0.6449902E-04 maximum displ.: 0.0658610 α in ANC's #14, #2, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -171.1769122 -0.171177E+03 0.206E-02 0.71 0.0 T 2 -171.1769084 0.378856E-05 0.376E-02 0.71 1.0 T 3 -171.1769168 -0.839481E-05 0.918E-03 0.71 1.0 T 4 -171.1769161 0.718327E-06 0.102E-02 0.71 1.0 T 5 -171.1769171 -0.938192E-06 0.411E-03 0.71 2.0 T 6 -171.1769173 -0.224762E-06 0.124E-03 0.71 6.8 T 7 -171.1769173 -0.354930E-08 0.972E-04 0.71 8.6 T 8 -171.1769173 -0.691807E-08 0.241E-04 0.71 34.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.070 sec * total energy : -168.9968031 Eh change -0.4322739E-04 Eh gradient norm : 0.0033060 Eh/α predicted -0.3262309E-04 ( -24.53%) displ. norm : 0.0367242 α lambda -0.1946927E-04 maximum displ.: 0.0142306 α in ANC's #14, #2, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -171.1770796 -0.171177E+03 0.367E-03 0.71 0.0 T 2 -171.1770796 0.464968E-08 0.412E-03 0.71 2.0 T 3 -171.1770797 -0.108980E-06 0.244E-03 0.71 3.4 T 4 -171.1770797 0.158871E-07 0.186E-03 0.71 4.5 T 5 -171.1770797 -0.411404E-07 0.767E-04 0.71 10.9 T 6 -171.1770798 -0.481728E-08 0.194E-04 0.71 43.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -168.9968203 Eh change -0.1718298E-04 Eh gradient norm : 0.0023902 Eh/α predicted -0.9748080E-05 ( -43.27%) displ. norm : 0.1841410 α lambda -0.7030446E-04 maximum displ.: 0.0712781 α in ANC's #14, #2, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -171.1776671 -0.171178E+03 0.154E-02 0.71 0.0 T 2 -171.1776674 -0.295866E-06 0.148E-02 0.71 1.0 T 3 -171.1776685 -0.105011E-05 0.103E-02 0.71 1.0 T 4 -171.1776685 0.759775E-08 0.501E-03 0.71 1.7 T 5 -171.1776689 -0.476424E-06 0.306E-03 0.71 2.7 T 6 -171.1776690 -0.559570E-07 0.966E-04 0.71 8.7 T 7 -171.1776690 -0.114337E-07 0.700E-04 0.71 12.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -168.9968632 Eh change -0.4284484E-04 Eh gradient norm : 0.0014854 Eh/α predicted -0.3634420E-04 ( -15.17%) displ. norm : 0.1717318 α lambda -0.1962306E-04 maximum displ.: 0.0669883 α in ANC's #2, #14, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -171.1778505 -0.171178E+03 0.130E-02 0.71 0.0 T 2 -171.1778503 0.250776E-06 0.147E-02 0.71 1.0 T 3 -171.1778515 -0.123246E-05 0.846E-03 0.71 1.0 T 4 -171.1778514 0.139729E-06 0.650E-03 0.71 1.3 T 5 -171.1778518 -0.409452E-06 0.260E-03 0.71 3.2 T 6 -171.1778519 -0.749017E-07 0.636E-04 0.71 13.2 T 7 -171.1778519 0.130419E-08 0.593E-04 0.71 14.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -168.9968837 Eh change -0.2056696E-04 Eh gradient norm : 0.0019554 Eh/α predicted -0.9946153E-05 ( -51.64%) displ. norm : 0.1853814 α lambda -0.2293704E-04 maximum displ.: 0.0761595 α in ANC's #2, #14, #11, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -171.1780183 -0.171178E+03 0.127E-02 0.71 0.0 T 2 -171.1780184 -0.171980E-06 0.986E-03 0.71 1.0 T 3 -171.1780181 0.380462E-06 0.118E-02 0.71 1.0 T 4 -171.1780188 -0.689530E-06 0.270E-03 0.71 3.1 T 5 -171.1780189 -0.129200E-06 0.178E-03 0.71 4.7 T 6 -171.1780189 -0.189278E-07 0.576E-04 0.71 14.6 T 7 -171.1780189 -0.784041E-09 0.536E-04 0.71 15.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -168.9969085 Eh change -0.2476925E-04 Eh gradient norm : 0.0011276 Eh/α predicted -0.1164766E-04 ( -52.98%) displ. norm : 0.1890108 α lambda -0.2137583E-04 maximum displ.: 0.0849610 α in ANC's #2, #4, #11, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -171.1780487 -0.171178E+03 0.130E-02 0.72 0.0 T 2 -171.1780480 0.629512E-06 0.149E-02 0.72 1.0 T 3 -171.1780488 -0.794294E-06 0.875E-03 0.72 1.0 T 4 -171.1780488 -0.174402E-07 0.541E-03 0.72 1.6 T 5 -171.1780491 -0.240195E-06 0.708E-04 0.72 11.9 T 6 -171.1780491 -0.702326E-08 0.341E-04 0.72 24.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -168.9969303 Eh change -0.2182675E-04 Eh gradient norm : 0.0011546 Eh/α predicted -0.1085943E-04 ( -50.25%) displ. norm : 0.1939986 α lambda -0.1949310E-04 maximum displ.: 0.0867224 α in ANC's #2, #4, #11, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -171.1779200 -0.171178E+03 0.144E-02 0.72 0.0 T 2 -171.1779182 0.181021E-05 0.218E-02 0.72 1.0 T 3 -171.1779205 -0.231052E-05 0.826E-03 0.72 1.0 T 4 -171.1779205 0.233611E-07 0.396E-03 0.72 2.1 T 5 -171.1779206 -0.194416E-06 0.148E-03 0.72 5.7 T 6 -171.1779207 -0.287318E-07 0.426E-04 0.72 19.7 T 7 -171.1779207 -0.187686E-08 0.319E-04 0.72 26.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -168.9969522 Eh change -0.2185126E-04 Eh gradient norm : 0.0012121 Eh/α predicted -0.9911136E-05 ( -54.64%) displ. norm : 0.2448172 α lambda -0.2532348E-04 maximum displ.: 0.1117941 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -171.1778166 -0.171178E+03 0.200E-02 0.73 0.0 T 2 -171.1778112 0.543878E-05 0.364E-02 0.72 1.0 T 3 -171.1778181 -0.698440E-05 0.933E-03 0.73 1.0 T 4 -171.1778178 0.315514E-06 0.729E-03 0.73 1.2 T 5 -171.1778183 -0.471244E-06 0.198E-03 0.73 4.2 T 6 -171.1778184 -0.590475E-07 0.479E-04 0.73 17.5 T 7 -171.1778184 -0.200075E-08 0.463E-04 0.73 18.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -168.9969812 Eh change -0.2904482E-04 Eh gradient norm : 0.0012029 Eh/α predicted -0.1300046E-04 ( -55.24%) displ. norm : 0.3030870 α lambda -0.2873980E-04 maximum displ.: 0.1351071 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -171.1775313 -0.171178E+03 0.240E-02 0.73 0.0 T 2 -171.1775247 0.657563E-05 0.406E-02 0.73 1.0 T 3 -171.1775332 -0.848090E-05 0.121E-02 0.73 1.0 T 4 -171.1775328 0.453695E-06 0.110E-02 0.73 1.0 T 5 -171.1775335 -0.775324E-06 0.167E-03 0.73 5.0 T 6 -171.1775336 -0.521556E-07 0.573E-04 0.73 14.6 T 7 -171.1775336 -0.421994E-08 0.569E-04 0.73 14.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -168.9970111 Eh change -0.2983682E-04 Eh gradient norm : 0.0012513 Eh/α predicted -0.1495927E-04 ( -49.86%) displ. norm : 0.2690584 α lambda -0.2440433E-04 maximum displ.: 0.1216735 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -171.1775804 -0.171178E+03 0.237E-02 0.73 0.0 T 2 -171.1775724 0.796264E-05 0.441E-02 0.72 1.0 T 3 -171.1775826 -0.101816E-04 0.105E-02 0.73 1.0 T 4 -171.1775821 0.566355E-06 0.124E-02 0.73 1.0 T 5 -171.1775829 -0.788368E-06 0.164E-03 0.73 5.1 T 6 -171.1775829 -0.526088E-07 0.863E-04 0.73 9.7 T 7 -171.1775829 -0.736355E-08 0.512E-04 0.73 16.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.070 sec * total energy : -168.9970346 Eh change -0.2350429E-04 Eh gradient norm : 0.0012510 Eh/α predicted -0.1259744E-04 ( -46.40%) displ. norm : 0.1860084 α lambda -0.1715977E-04 maximum displ.: 0.0827695 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -171.1781975 -0.171178E+03 0.147E-02 0.72 0.0 T 2 -171.1781958 0.164857E-05 0.220E-02 0.72 1.0 T 3 -171.1781980 -0.218313E-05 0.758E-03 0.72 1.1 T 4 -171.1781976 0.398673E-06 0.959E-03 0.72 1.0 T 5 -171.1781981 -0.546176E-06 0.712E-04 0.72 11.8 T 6 -171.1781981 -0.491210E-08 0.787E-04 0.72 10.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -168.9970524 Eh change -0.1779916E-04 Eh gradient norm : 0.0009035 Eh/α predicted -0.8715551E-05 ( -51.03%) displ. norm : 0.1752131 α lambda -0.1357902E-04 maximum displ.: 0.0779693 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -171.1780578 -0.171178E+03 0.145E-02 0.72 0.0 T 2 -171.1780562 0.163995E-05 0.220E-02 0.72 1.0 T 3 -171.1780584 -0.221978E-05 0.725E-03 0.72 1.2 T 4 -171.1780580 0.360654E-06 0.915E-03 0.72 1.0 T 5 -171.1780585 -0.505091E-06 0.106E-03 0.72 7.9 T 6 -171.1780586 -0.186799E-07 0.632E-04 0.72 13.3 T 7 -171.1780586 -0.666228E-08 0.325E-04 0.72 25.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -168.9970659 Eh change -0.1351866E-04 Eh gradient norm : 0.0006897 Eh/α predicted -0.6886262E-05 ( -49.06%) displ. norm : 0.1405624 α lambda -0.1009484E-04 maximum displ.: 0.0651765 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -171.1781384 -0.171178E+03 0.109E-02 0.72 0.0 T 2 -171.1781378 0.646845E-06 0.145E-02 0.72 1.0 T 3 -171.1781389 -0.112681E-05 0.526E-03 0.72 1.6 T 4 -171.1781388 0.933795E-07 0.290E-03 0.72 2.9 T 5 -171.1781390 -0.179340E-06 0.839E-04 0.72 10.0 T 6 -171.1781390 -0.467818E-08 0.489E-04 0.72 17.1 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.069 sec * total energy : -168.9970760 Eh change -0.1009913E-04 Eh gradient norm : 0.0007354 Eh/α predicted -0.5095132E-05 ( -49.55%) displ. norm : 0.1515471 α lambda -0.1023102E-04 maximum displ.: 0.0694116 α in ANC's #4, #2, #15, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -171.1782269 -0.171178E+03 0.115E-02 0.71 0.0 T 2 -171.1782264 0.468542E-06 0.133E-02 0.71 1.0 T 3 -171.1782273 -0.851396E-06 0.693E-03 0.72 1.2 T 4 -171.1782273 0.354483E-07 0.508E-03 0.71 1.7 T 5 -171.1782275 -0.227802E-06 0.135E-03 0.71 6.2 T 6 -171.1782275 -0.107187E-07 0.536E-04 0.71 15.7 T 7 -171.1782275 -0.577592E-08 0.338E-04 0.71 24.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.070 sec * total energy : -168.9970873 Eh change -0.1129699E-04 Eh gradient norm : 0.0007847 Eh/α predicted -0.5171348E-05 ( -54.22%) displ. norm : 0.2341955 α lambda -0.1341788E-04 maximum displ.: 0.1122117 α in ANC's #4, #2, #15, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -171.1776388 -0.171178E+03 0.162E-02 0.71 0.0 T 2 -171.1776379 0.906628E-06 0.180E-02 0.71 1.0 T 3 -171.1776395 -0.159453E-05 0.981E-03 0.71 1.0 T 4 -171.1776398 -0.270394E-06 0.255E-03 0.71 3.3 T 5 -171.1776399 -0.149416E-06 0.111E-03 0.71 7.6 T 6 -171.1776399 -0.111903E-07 0.702E-04 0.71 12.0 T 7 -171.1776399 0.965770E-10 0.347E-04 0.71 24.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.069 sec * total energy : -168.9971006 Eh change -0.1336221E-04 Eh gradient norm : 0.0008887 Eh/α predicted -0.6876978E-05 ( -48.53%) displ. norm : 0.1347288 α lambda -0.9041035E-05 maximum displ.: 0.0663450 α in ANC's #4, #15, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -171.1783966 -0.171178E+03 0.892E-03 0.71 0.0 T 2 -171.1783967 -0.300849E-07 0.733E-03 0.71 1.1 T 3 -171.1783966 0.105649E-06 0.768E-03 0.71 1.1 T 4 -171.1783969 -0.310860E-06 0.186E-03 0.71 4.5 T 5 -171.1783969 -0.364243E-07 0.885E-04 0.71 9.5 T 6 -171.1783969 -0.413161E-08 0.341E-04 0.71 24.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.069 sec * total energy : -168.9971095 Eh change -0.8854094E-05 Eh gradient norm : 0.0008023 Eh/α predicted -0.4561916E-05 ( -48.48%) displ. norm : 0.1235632 α lambda -0.6664909E-05 maximum displ.: 0.0654022 α in ANC's #4, #15, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -171.1780791 -0.171178E+03 0.756E-03 0.71 0.0 T 2 -171.1780791 -0.700101E-07 0.526E-03 0.71 1.6 T 3 -171.1780788 0.349019E-06 0.811E-03 0.71 1.0 T 4 -171.1780792 -0.388953E-06 0.172E-03 0.71 4.9 T 5 -171.1780792 -0.544769E-07 0.101E-03 0.71 8.3 T 6 -171.1780792 -0.839037E-08 0.231E-04 0.71 36.3 T 7 -171.1780792 -0.366924E-10 0.242E-04 0.71 34.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -168.9971164 Eh change -0.6876082E-05 Eh gradient norm : 0.0005600 Eh/α predicted -0.3357058E-05 ( -51.18%) displ. norm : 0.0861159 α lambda -0.5666293E-05 maximum displ.: 0.0445071 α in ANC's #4, #9, #15, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -171.1785796 -0.171179E+03 0.623E-03 0.71 0.0 T 2 -171.1785795 0.173301E-06 0.820E-03 0.71 1.0 T 3 -171.1785798 -0.352494E-06 0.402E-03 0.71 2.1 T 4 -171.1785798 0.194597E-07 0.185E-03 0.71 4.5 T 5 -171.1785799 -0.743171E-07 0.106E-03 0.71 7.9 T 6 -171.1785799 -0.101245E-07 0.230E-04 0.71 36.5 T 7 -171.1785799 0.136737E-08 0.245E-04 0.71 34.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.069 sec * total energy : -168.9971223 Eh change -0.5921084E-05 Eh gradient norm : 0.0005915 Eh/α predicted -0.2846193E-05 ( -51.93%) displ. norm : 0.0892179 α lambda -0.5444950E-05 maximum displ.: 0.0473749 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -171.1783387 -0.171178E+03 0.573E-03 0.71 0.0 T 2 -171.1783387 0.404476E-07 0.665E-03 0.71 1.3 T 3 -171.1783388 -0.195877E-06 0.414E-03 0.71 2.0 T 4 -171.1783389 -0.135813E-07 0.188E-03 0.71 4.5 T 5 -171.1783389 -0.533726E-07 0.954E-04 0.71 8.8 T 6 -171.1783389 -0.982652E-08 0.237E-04 0.71 35.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.068 sec * total energy : -168.9971281 Eh change -0.5850646E-05 Eh gradient norm : 0.0005484 Eh/α predicted -0.2734079E-05 ( -53.27%) displ. norm : 0.0917542 α lambda -0.4796570E-05 maximum displ.: 0.0481525 α in ANC's #4, #9, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -171.1782711 -0.171178E+03 0.527E-03 0.71 0.0 T 2 -171.1782711 -0.271679E-07 0.411E-03 0.71 2.0 T 3 -171.1782711 0.452016E-07 0.500E-03 0.71 1.7 T 4 -171.1782712 -0.793191E-07 0.211E-03 0.71 4.0 T 5 -171.1782713 -0.971206E-07 0.108E-03 0.71 7.8 T 6 -171.1782713 -0.117321E-07 0.238E-04 0.71 35.3 T 7 -171.1782713 0.401712E-09 0.210E-04 0.71 40.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.068 sec * total energy : -168.9971334 Eh change -0.5276295E-05 Eh gradient norm : 0.0005079 Eh/α predicted -0.2409246E-05 ( -54.34%) displ. norm : 0.0885400 α lambda -0.4244559E-05 maximum displ.: 0.0474877 α in ANC's #4, #9, #6, ... * RMSD in coord.: 0.2405736 α energy gain -0.4975412E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0360260339929393E-002 Lowest eigenvalues of input Hessian 0.010000 0.010312 0.010344 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010390 0.010439 0.010475 0.010544 0.010667 0.010754 0.010825 0.010876 0.011003 Highest eigenvalues 1.492735 1.507065 1.519351 1.536662 1.536844 1.673012 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -171.1780999 -0.171178E+03 0.545E-03 0.71 0.0 T 2 -171.1780997 0.179242E-06 0.717E-03 0.71 1.2 T 3 -171.1781000 -0.291619E-06 0.314E-03 0.71 2.7 T 4 -171.1780999 0.673653E-07 0.316E-03 0.71 2.7 T 5 -171.1781000 -0.920333E-07 0.681E-04 0.71 12.3 T 6 -171.1781000 -0.911018E-08 0.245E-04 0.71 34.2 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.070 sec * total energy : -168.9971381 Eh change -0.4721150E-05 Eh gradient norm : 0.0004449 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0151494 α lambda -0.2208804E-06 maximum displ.: 0.0055059 α in ANC's #4, #15, #12, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 43 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0204639 Eh -12.8413 kcal/mol total RMSD : 0.6559035 a0 0.3471 Å total power (kW/mol): -1.2494850 (step) -6.2474 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.600 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.742 sec ( 8.631%) ANC generation ... 0 min, 0.042 sec ( 0.494%) coordinate transformation ... 0 min, 0.005 sec ( 0.064%) single point calculation ... 0 min, 7.758 sec ( 90.211%) optimization log ... 0 min, 0.020 sec ( 0.234%) hessian update ... 0 min, 0.004 sec ( 0.051%) rational function ... 0 min, 0.016 sec ( 0.186%) ================ final structure: ================ 142 xtb: 6.5.1 (b24c23e) N -3.19949829766589 -3.35765232803420 2.60129898090250 C -3.17778153237373 -4.32787387867893 1.52723182379705 C -2.42171276538050 -5.56945294420567 1.98862191945051 N -3.01596605864035 -6.01627992915476 3.24495592342181 C -4.17136907930294 -6.88754908663764 3.03541390398974 C -5.16388115555937 -6.55484037500065 4.14561169704654 N -5.41994645420962 -5.11998795848372 4.08661441486572 Mo -3.78830279278503 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6.15407382028585 H -6.21136350965942 -3.70221892476140 6.36935800509675 H -7.64076317507486 -4.10862586254548 7.33216625289405 H -7.14165015178503 -5.95864823122226 5.80987647638610 H -8.60770189510221 -5.15641122500314 5.23863932087933 H -7.62222200354128 -6.59714086724058 3.15971083375568 H -9.76412846911990 -5.75957830726036 3.35907795384636 H -9.24363888372296 -4.09030711866887 3.11164091072430 H -9.60246594458348 -6.26042072342776 1.00618352900099 H -10.28555447337351 -4.63035230115700 0.99655908430720 H -8.08446871865724 -3.64434520418248 0.66816679753955 H -8.04929383428404 -5.03447485935013 -0.41707175412544 H -6.13659503839298 -4.73538735998192 1.51788281477044 H -6.75767177774607 -6.33032930367605 1.08135888692000 H -5.99893606678583 -2.77050777112250 4.02503314377472 H -7.07334661838046 -3.09555649888644 2.65612628200833 H -2.60132884418662 -11.54284018420506 7.94260405763810 H -1.23873700234639 -11.36639778868393 9.04863262179902 H -1.03235052895860 -11.01397761165126 7.33260284015657 H -2.78612122342037 -9.44892193736857 9.28382693433353 H -1.22015468207156 -8.91451504601518 8.66949039292767 H -2.09229204434777 -8.93251365542239 6.35215043424177 H -3.66817795834811 -9.49288124818365 6.92745445411277 H -4.39585568880579 -8.02714343294468 9.03032013817959 H -5.30482946557956 -7.65715359088922 7.55665445572261 H -3.99123316323415 -5.75647011420339 9.52850646150372 H -5.62278745592406 -5.72859247503725 8.87477396174248 H -4.73350483756454 -5.16025965136788 6.63678301968422 H -4.30963711681007 -3.93792345810012 7.85289473264084 H -2.09226408811664 -3.08812235448486 7.23088825829355 H -1.75171007922288 -4.70069769192024 9.80712406091103 H -2.93205342324054 -3.41194636978222 9.56376010938124 H -1.21933897577862 -1.74319592601298 9.44682667435698 H -0.51702048282186 -2.84322030147006 10.62499369493206 H 1.17838148862620 -3.42068462780353 9.10084492019849 H 0.56170404427665 -2.15752558299333 8.04830825464345 H 0.05576395331535 -5.11361413184479 7.95528025197942 H 0.07800322886752 -3.95869585755036 6.61607186311735 H -2.01294124734912 -6.48941258265750 8.68642627964966 H -1.30537673414931 -6.87965905419111 7.12701024054485 N -3.93965121866118 -2.55957973079531 5.43184443026382 N -4.46573444511459 -1.59222901869224 6.30059433773772 H -5.52568390142771 -1.50553856479251 6.24699129704417 H -4.07634426554378 -0.64204954180041 6.10834213422287 H -4.23837699706059 -1.81147791474306 7.29874680219730 Bond Distances (Angstroems) --------------------------- N1-C2=1.4476 N1-Mo8=1.9846 N1-C31=1.4697 C2-N1=1.4476 C2-C3=1.5251 C2-H20=1.0880 C2-H21=1.1011 C3-C2=1.5251 C3-N4=1.4599 C3-H22=1.0936 C3-H23=1.0993 N4-C3=1.4599 N4-C5=1.4622 N4-Mo8=2.4093 N4-C11=1.4615 C5-N4=1.4622 C5-C6=1.5259 C5-H18=1.0917 C5-H19=1.0977 C6-C5=1.5259 C6-N7=1.4587 C6-H16=1.0916 C6-H17=1.1015 N7-C6=1.4587 N7-Mo8=1.9818 N7-C45=1.4755 Mo8-N1=1.9846 Mo8-N4=2.4093 Mo8-N7=1.9818 Mo8-N9=2.0009 Mo8-C10=2.8521 Mo8-N138=1.8203 N9-Mo8=2.0009 N9-C10=1.4419 N9-C59=1.4614 C10-Mo8=2.8521 C10-N9=1.4419 C10-C11=1.5284 C10-H12=1.0905 C10-H13=1.0984 C11-N4=1.4615 C11-C10=1.5284 C11-H14=1.0919 C11-H15=1.0977 H12-C10=1.0905 H13-C10=1.0984 H14-C11=1.0919 H15-C11=1.0977 H16-C6=1.0916 H17-C6=1.1015 H18-C5=1.0917 H19-C5=1.0977 H20-C2=1.0880 H21-C2=1.1011 H22-C3=1.0936 H23-C3=1.0993 C24-C25=1.5237 C24-H66=1.0879 C24-H67=1.0882 C24-H68=1.0883 C25-C24=1.5237 C25-C26=1.5368 C25-H69=1.0918 C25-H70=1.0922 C26-C25=1.5368 C26-N27=1.4501 C26-H71=1.0947 C26-H72=1.0958 N27-C26=1.4501 N27-C28=1.4476 N27-C37=1.4507 C28-N27=1.4476 C28-C29=1.5238 C28-H73=1.1051 C28-H74=1.0928 C29-C28=1.5238 C29-C30=1.5249 C29-H75=1.0909 C29-H76=1.0905 C30-C29=1.5249 C30-C31=1.5467 C30-H77=1.0898 C30-H78=1.0915 C31-N1=1.4697 C31-C30=1.5467 C31-C32=1.5649 C31-C37=1.5481 C32-C31=1.5649 C32-C33=1.5458 C32-C36=1.5480 C32-H79=1.0989 C33-C32=1.5458 C33-C34=1.5290 C33-H80=1.0895 C33-H81=1.0889 C34-C33=1.5290 C34-C35=1.5237 C34-H82=1.0894 C34-H83=1.0912 C35-C34=1.5237 C35-C36=1.5277 C35-H84=1.0910 C35-H85=1.0895 C36-C32=1.5480 C36-C35=1.5277 C36-H86=1.0911 C36-H87=1.0880 C37-N27=1.4507 C37-C31=1.5481 C37-H88=1.0910 C37-H89=1.1013 C38-C39=1.5247 C38-H90=1.0883 C38-H91=1.0879 C38-H92=1.0874 C39-C38=1.5247 C39-C40=1.5300 C39-H93=1.0909 C39-H94=1.0912 C40-C39=1.5300 C40-N41=1.4500 C40-H95=1.1068 C40-H96=1.0925 N41-C40=1.4500 N41-C42=1.4455 N41-C51=1.4446 C42-N41=1.4455 C42-C43=1.5298 C42-H97=1.0927 C42-H98=1.1166 C43-C42=1.5298 C43-C44=1.5226 C43-H99=1.0907 C43-H100=1.0896 C44-C43=1.5226 C44-C45=1.5513 C44-H101=1.0900 C44-H102=1.0876 C45-N7=1.4755 C45-C44=1.5513 C45-C46=1.5629 C45-C51=1.5462 C46-C45=1.5629 C46-C47=1.5439 C46-C50=1.5443 C46-H103=1.0920 C47-C46=1.5439 C47-C48=1.5278 C47-H104=1.0895 C47-H105=1.0873 C48-C47=1.5278 C48-C49=1.5240 C48-H106=1.0919 C48-H107=1.0894 C49-C48=1.5240 C49-C50=1.5312 C49-H108=1.0914 C49-H109=1.0898 C50-C46=1.5443 C50-C49=1.5312 C50-H110=1.0902 C50-H111=1.0911 C51-N41=1.4446 C51-C45=1.5462 C51-H112=1.1149 C51-H113=1.0876 C52-C53=1.5238 C52-H114=1.0882 C52-H115=1.0879 C52-H116=1.0883 C53-C52=1.5238 C53-C54=1.5377 C53-H117=1.0919 C53-H118=1.0922 C54-C53=1.5377 C54-N55=1.4512 C54-H119=1.0957 C54-H120=1.0946 N55-C54=1.4512 N55-C56=1.4583 N55-C65=1.4502 C56-N55=1.4583 C56-C57=1.5270 C56-H121=1.1003 C56-H122=1.0968 C57-C56=1.5270 C57-C58=1.5243 C57-H123=1.0898 C57-H124=1.0906 C58-C57=1.5243 C58-C59=1.5487 C58-H125=1.0929 C58-H126=1.0900 C59-N9=1.4614 C59-C58=1.5487 C59-C60=1.5597 C59-C65=1.5520 C60-C59=1.5597 C60-C61=1.5335 C60-C64=1.5338 C60-H127=1.1001 C61-C60=1.5335 C61-C62=1.5310 C61-H128=1.0901 C61-H129=1.0883 C62-C61=1.5310 C62-C63=1.5398 C62-H130=1.0909 C62-H131=1.0891 C63-C62=1.5398 C63-C64=1.5372 C63-H132=1.0893 C63-H133=1.0899 C64-C60=1.5338 C64-C63=1.5372 C64-H134=1.0901 C64-H135=1.0872 C65-N55=1.4502 C65-C59=1.5520 C65-H136=1.0990 C65-H137=1.0878 H66-C24=1.0879 H67-C24=1.0882 H68-C24=1.0883 H69-C25=1.0918 H70-C25=1.0922 H71-C26=1.0947 H72-C26=1.0958 H73-C28=1.1051 H74-C28=1.0928 H75-C29=1.0909 H76-C29=1.0905 H77-C30=1.0898 H78-C30=1.0915 H79-C32=1.0989 H80-C33=1.0895 H81-C33=1.0889 H82-C34=1.0894 H83-C34=1.0912 H84-C35=1.0910 H85-C35=1.0895 H86-C36=1.0911 H87-C36=1.0880 H88-C37=1.0910 H89-C37=1.1013 H90-C38=1.0883 H91-C38=1.0879 H92-C38=1.0874 H93-C39=1.0909 H94-C39=1.0912 H95-C40=1.1068 H96-C40=1.0925 H97-C42=1.0927 H98-C42=1.1166 H99-C43=1.0907 H100-C43=1.0896 H101-C44=1.0900 H102-C44=1.0876 H103-C46=1.0920 H104-C47=1.0895 H105-C47=1.0873 H106-C48=1.0919 H107-C48=1.0894 H108-C49=1.0914 H109-C49=1.0898 H110-C50=1.0902 H111-C50=1.0911 H112-C51=1.1149 H113-C51=1.0876 H114-C52=1.0882 H115-C52=1.0879 H116-C52=1.0883 H117-C53=1.0919 H118-C53=1.0922 H119-C54=1.0957 H120-C54=1.0946 H121-C56=1.1003 H122-C56=1.0968 H123-C57=1.0898 H124-C57=1.0906 H125-C58=1.0929 H126-C58=1.0900 H127-C60=1.1001 H128-C61=1.0901 H129-C61=1.0883 H130-C62=1.0909 H131-C62=1.0891 H132-C63=1.0893 H133-C63=1.0899 H134-C64=1.0901 H135-C64=1.0872 H136-C65=1.0990 H137-C65=1.0878 N138-Mo8=1.8203 N138-N139=1.4026 N139-N138=1.4026 N139-H140=1.0648 N139-H141=1.0447 N139-H142=1.0469 H140-N139=1.0648 H141-N139=1.0447 H142-N139=1.0469 C H Rav=1.0926 sigma=0.0056 Rmin=1.0872 Rmax=1.1166 84 C C Rav=1.5362 sigma=0.0119 Rmin=1.5226 Rmax=1.5649 39 N H Rav=1.0522 sigma=0.0090 Rmin=1.0447 Rmax=1.0648 3 N C Rav=1.4548 sigma=0.0088 Rmin=1.4419 Rmax=1.4755 18 N N Rav=1.4026 sigma=0.0000 Rmin=1.4026 Rmax=1.4026 1 Mo C Rav=2.8521 sigma=0.0000 Rmin=2.8521 Rmax=2.8521 1 Mo N Rav=2.0394 sigma=0.1963 Rmin=1.8203 Rmax=2.4093 5 selected bond angles (degree) -------------------- Mo8-N1-C2=116.03 C31-N1-C2=118.33 C31-N1-Mo8=125.58 C3-C2-N1=109.18 H20-C2-N1=113.07 H20-C2-C3=109.49 H21-C2-N1=110.11 H21-C2-C3=108.81 H21-C2-H20=106.08 N4-C3-C2=107.92 H22-C3-C2=108.60 H22-C3-N4=108.82 H23-C3-C2=111.38 H23-C3-N4=111.75 H23-C3-H22=108.30 C5-N4-C3=112.38 Mo8-N4-C3=106.33 Mo8-N4-C5=107.73 C11-N4-C3=110.75 C11-N4-C5=111.48 C11-N4-Mo8=107.90 C6-C5-N4=106.25 H18-C5-N4=109.55 H18-C5-C6=108.85 H19-C5-N4=111.80 H19-C5-C6=111.86 H19-C5-H18=108.47 N7-C6-C5=107.41 H16-C6-C5=109.80 H16-C6-N7=113.18 H17-C6-C5=108.46 H17-C6-N7=110.56 H17-C6-H16=107.35 Mo8-N7-C6=112.93 C45-N7-C6=114.32 C45-N7-Mo8=132.08 N4-Mo8-N1= 76.53 N7-Mo8-N1=107.58 N7-Mo8-N4= 75.19 N9-Mo8-N1=123.80 N9-Mo8-N4= 73.78 N9-Mo8-N7=109.30 C10-Mo8-N1= 97.27 C10-Mo8-N4= 53.14 C10-Mo8-N7=114.56 C10-Mo8-N9= 28.20 N138-Mo8-N1=105.61 N138-Mo8-N4=164.84 N138-Mo8-N7=117.36 N138-Mo8-N9= 93.21 N138-Mo8-C10=111.90 C10-N9-Mo8=110.83 C59-N9-Mo8=131.71 C59-N9-C10=117.44 N9-C10-Mo8= 40.97 C11-C10-Mo8= 87.60 C11-C10-N9=105.64 H12-C10-Mo8=154.29 H12-C10-N9=114.27 H12-C10-C11=110.53 H13-C10-Mo8= 82.13 H13-C10-N9=109.82 H13-C10-C11=109.13 H13-C10-H12=107.38 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=309.85 C3-C2-N1-C31=127.08 H20-C2-N1-Mo8=187.70 H20-C2-N1-C31= 4.93 H21-C2-N1-Mo8= 69.25 H21-C2-N1-C31=246.48 N4-C3-C2-N1= 53.02 N4-C3-C2-H20=177.29 N4-C3-C2-H21=292.81 H22-C3-C2-N1=295.21 H22-C3-C2-H20= 59.48 H22-C3-C2-H21=175.00 H23-C3-C2-N1=176.03 H23-C3-C2-H20=300.31 H23-C3-C2-H21= 55.83 C5-N4-C3-C2= 85.62 C5-N4-C3-H22=203.29 C5-N4-C3-H23=322.83 Mo8-N4-C3-C2=327.99 Mo8-N4-C3-H22= 85.66 Mo8-N4-C3-H23=205.20 C11-N4-C3-C2=211.03 C11-N4-C3-H22=328.69 C11-N4-C3-H23= 88.24 C6-C5-N4-C3=216.06 C6-C5-N4-Mo8=332.86 C6-C5-N4-C11= 91.05 H18-C5-N4-C3=333.49 H18-C5-N4-Mo8= 90.29 H18-C5-N4-C11=208.48 H19-C5-N4-C3= 93.76 H19-C5-N4-Mo8=210.56 H19-C5-N4-C11=328.75 N7-C6-C5-N4= 55.01 N7-C6-C5-H18=297.11 N7-C6-C5-H19=177.26 H16-C6-C5-N4=178.47 H16-C6-C5-H18= 60.58 H16-C6-C5-H19=300.72 H17-C6-C5-N4=295.49 H17-C6-C5-H18=177.59 H17-C6-C5-H19= 57.74 Mo8-N7-C6-C5=299.11 Mo8-N7-C6-H16=177.74 Mo8-N7-C6-H17= 57.28 C45-N7-C6-C5=127.30 C45-N7-C6-H16= 5.94 C45-N7-C6-H17=245.47 N4-Mo8-N1-C2= 23.43 N4-Mo8-N1-C31=206.42 N7-Mo8-N1-C2=314.01 N7-Mo8-N1-C31=137.01 N9-Mo8-N1-C2= 83.03 N9-Mo8-N1-C31=266.02 C10-Mo8-N1-C2= 72.70 C10-Mo8-N1-C31=255.70 N138-Mo8-N1-C2=187.92 N138-Mo8-N1-C31= 10.92 N1-Mo8-N4-C3= 6.46 N1-Mo8-N4-C5=245.78 N1-Mo8-N4-C11=125.31 N7-Mo8-N4-C3=119.08 N7-Mo8-N4-C5=358.40 N7-Mo8-N4-C11=237.93 N9-Mo8-N4-C3=234.74 N9-Mo8-N4-C5=114.07 N9-Mo8-N4-C11=353.59 C10-Mo8-N4-C3=256.45 C10-Mo8-N4-C5=135.77 C10-Mo8-N4-C11= 15.30 N138-Mo8-N4-C3=266.42 N138-Mo8-N4-C5=145.74 N138-Mo8-N4-C11= 25.27 N1-Mo8-N7-C6=103.21 N1-Mo8-N7-C45=273.13 N4-Mo8-N7-C6= 32.87 N4-Mo8-N7-C45=202.79 N9-Mo8-N7-C6=326.37 N9-Mo8-N7-C45=136.29 C10-Mo8-N7-C6=356.30 C10-Mo8-N7-C45=166.22 N138-Mo8-N7-C6=222.01 N138-Mo8-N7-C45= 31.93 C10-N9-Mo8-N1=337.89 C10-N9-Mo8-N4= 38.77 C10-N9-Mo8-N7=106.19 C10-N9-Mo8-N138=226.68 C59-N9-Mo8-N1=156.07 C59-N9-Mo8-N4=216.95 C59-N9-Mo8-N7=284.37 C59-N9-Mo8-C10=178.18 C59-N9-Mo8-N138= 44.86 Mo8-C10-N9-C59=181.53 C11-C10-N9-Mo8=292.87 C11-C10-N9-C59=114.40 H12-C10-N9-Mo8=171.15 H12-C10-N9-C59=352.68 H13-C10-N9-Mo8= 50.43 H13-C10-N9-C59=231.96 CMA Distance (Angstroems) --------------------------- R(CMA): 2.4681 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 313 : : # atomic orbitals 312 : : # shells 198 : : # electrons 317 : : 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 -171.1781000 -0.171178E+03 0.183E-04 0.71 0.0 T 2 -171.1781000 0.105325E-08 0.418E-04 0.71 20.1 T 3 -171.1781000 -0.145840E-08 0.520E-05 0.71 161.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7464908 -20.3130 ... ... ... ... 153 2.0000 -0.3678904 -10.0108 154 2.0000 -0.3642490 -9.9117 155 2.0000 -0.3582558 -9.7486 156 2.0000 -0.3564662 -9.6999 157 2.0000 -0.3507982 -9.5457 158 2.0000 -0.3497469 -9.5171 159 1.0000 -0.2811561 -7.6506 (HOMO) 160 0.0000 -0.2549583 -6.9378 (LUMO) 161 -0.2171584 -5.9092 162 -0.1829741 -4.9790 163 -0.1516668 -4.1271 164 -0.0923051 -2.5118 ... ... ... 312 2.0778533 56.5413 ------------------------------------------------------------- HL-Gap 0.0261978 Eh 0.7129 eV Fermi-level -0.2917543 Eh -7.9390 eV SCC (total) 0 d, 0 h, 0 min, 0.127 sec SCC setup ... 0 min, 0.003 sec ( 2.303%) Dispersion ... 0 min, 0.003 sec ( 2.057%) classical contributions ... 0 min, 0.000 sec ( 0.218%) integral evaluation ... 0 min, 0.011 sec ( 8.585%) iterations ... 0 min, 0.039 sec ( 30.811%) molecular gradient ... 0 min, 0.070 sec ( 55.053%) printout ... 0 min, 0.001 sec ( 0.944%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.997138131535 Eh :: :: total w/o Gsasa/hb -168.953244231801 Eh :: :: gradient norm 0.000444830193 Eh/a0 :: :: HOMO-LUMO gap 0.712877980388 eV :: ::.................................................:: :: SCC energy -171.178100020457 Eh :: :: -> isotropic ES 0.161428823654 Eh :: :: -> anisotropic ES 0.033018584859 Eh :: :: -> anisotropic XC 0.107055328137 Eh :: :: -> dispersion -0.190512766719 Eh :: :: -> Gsolv -0.080222783056 Eh :: :: -> Gelec -0.036328883323 Eh :: :: -> Gsasa -0.048417779605 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.167251461916 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00044 estimated CPU time 115.04 min estimated wall time 9.59 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 5.80 17.33 20.71 22.60 27.09 34.36 eigval : 36.32 42.51 44.22 47.54 50.22 51.38 eigval : 54.83 56.02 63.19 69.23 71.79 75.23 eigval : 77.80 80.53 82.67 88.60 91.52 93.20 eigval : 95.71 103.01 105.46 108.84 114.93 118.14 eigval : 135.60 144.36 151.80 155.99 159.48 166.07 eigval : 169.96 174.15 176.15 182.71 186.53 199.91 eigval : 208.28 219.30 220.26 227.93 229.44 233.98 eigval : 236.69 243.05 244.13 247.06 254.31 265.23 eigval : 273.39 280.96 290.10 292.77 297.60 300.85 eigval : 310.96 312.78 315.01 328.49 333.62 342.81 eigval : 350.04 358.98 362.51 371.02 376.34 382.67 eigval : 386.73 393.47 399.06 406.41 409.73 413.03 eigval : 437.09 445.21 454.94 462.75 476.25 480.85 eigval : 482.05 490.58 503.89 513.93 526.08 533.95 eigval : 536.12 545.88 560.54 564.77 572.66 578.44 eigval : 590.23 593.49 604.39 616.11 618.40 620.70 eigval : 648.66 653.28 656.25 752.18 760.55 773.55 eigval : 777.28 780.17 789.28 799.90 815.16 840.24 eigval : 843.58 844.25 847.41 851.23 862.88 868.15 eigval : 868.77 874.39 875.66 881.62 884.48 896.07 eigval : 900.90 901.19 908.83 910.65 915.52 917.20 eigval : 921.52 926.39 928.20 935.79 941.06 946.81 eigval : 951.85 955.22 957.41 958.33 965.33 969.19 eigval : 969.92 974.47 979.60 981.01 981.99 986.57 eigval : 991.29 995.30 996.25 999.53 999.66 1005.28 eigval : 1006.37 1011.10 1011.65 1020.85 1024.16 1035.30 eigval : 1038.62 1044.47 1048.99 1051.55 1054.48 1055.13 eigval : 1060.64 1062.27 1063.03 1068.44 1076.91 1079.54 eigval : 1084.31 1086.06 1088.05 1089.19 1090.44 1098.15 eigval : 1101.82 1103.05 1104.04 1104.57 1105.18 1107.03 eigval : 1109.07 1110.36 1114.94 1120.39 1122.02 1123.44 eigval : 1124.50 1129.90 1132.15 1133.93 1138.38 1140.89 eigval : 1145.91 1147.63 1152.11 1159.11 1161.15 1164.97 eigval : 1168.05 1168.89 1170.50 1174.09 1177.05 1179.90 eigval : 1182.68 1186.57 1195.60 1199.18 1200.23 1202.93 eigval : 1205.06 1206.77 1209.16 1214.07 1214.83 1217.90 eigval : 1223.27 1224.10 1225.24 1228.40 1229.06 1229.51 eigval : 1230.36 1236.07 1242.57 1249.48 1250.88 1252.57 eigval : 1255.15 1257.68 1264.09 1265.53 1266.99 1272.04 eigval : 1274.47 1281.73 1286.70 1289.72 1290.95 1293.70 eigval : 1295.06 1297.07 1299.42 1299.98 1302.10 1302.62 eigval : 1303.75 1304.91 1306.26 1307.98 1311.29 1311.75 eigval : 1313.46 1315.93 1316.81 1317.00 1318.86 1321.40 eigval : 1322.51 1323.12 1324.60 1326.42 1332.30 1333.73 eigval : 1335.44 1336.11 1338.60 1339.91 1343.04 1344.86 eigval : 1346.65 1349.88 1352.45 1357.86 1358.82 1360.59 eigval : 1363.75 1365.58 1378.69 1384.58 1412.96 1415.43 eigval : 1415.80 1426.96 1432.69 1450.57 1455.83 1458.68 eigval : 1461.31 1462.82 1465.21 1465.70 1470.71 1472.10 eigval : 1472.57 1477.24 1477.52 1479.38 1481.12 1482.30 eigval : 1482.60 1485.16 1486.27 1486.70 1489.26 1489.66 eigval : 1490.56 1490.75 1492.42 1493.72 1494.00 1495.13 eigval : 1496.20 1496.66 1498.24 1498.80 1500.21 1500.46 eigval : 1501.27 1501.52 1501.62 1503.88 1507.05 1509.60 eigval : 1512.71 1513.18 1515.39 2495.02 2646.37 2679.06 eigval : 2775.62 2795.14 2838.39 2844.28 2845.39 2848.05 eigval : 2859.65 2862.04 2872.57 2877.69 2878.50 2880.31 eigval : 2891.30 2896.82 2912.10 2923.44 2924.20 2933.80 eigval : 2941.30 2944.89 2946.22 2957.71 2958.71 2961.32 eigval : 2963.20 2964.43 2964.70 2966.83 2968.93 2969.40 eigval : 2969.65 2970.01 2970.45 2970.93 2972.52 2973.93 eigval : 2974.96 2978.39 2979.55 2980.60 2983.16 2983.76 eigval : 2984.32 2984.55 2985.15 2986.08 2986.71 2987.08 eigval : 2988.50 2988.69 2989.98 2992.13 2993.07 2993.73 eigval : 2994.69 2996.56 2997.89 2998.96 2999.03 2999.15 eigval : 3001.27 3002.37 3002.77 3005.02 3005.82 3007.43 eigval : 3007.98 3012.53 3013.27 3020.57 3022.58 3023.25 eigval : 3023.88 3024.23 3024.87 3025.79 3025.92 3030.06 eigval : 3032.72 3033.17 3033.76 3035.11 3038.47 3038.92 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7464908 -20.3130 ... ... ... ... 147 2.0000 -0.4243977 -11.5484 148 2.0000 -0.4141190 -11.2688 149 2.0000 -0.4135634 -11.2536 150 2.0000 -0.4064402 -11.0598 151 2.0000 -0.3942985 -10.7294 152 2.0000 -0.3841379 -10.4529 153 2.0000 -0.3678903 -10.0108 154 2.0000 -0.3642490 -9.9117 155 2.0000 -0.3582557 -9.7486 156 2.0000 -0.3564663 -9.6999 157 2.0000 -0.3507983 -9.5457 158 2.0000 -0.3497467 -9.5171 159 1.0000 -0.2811562 -7.6506 (HOMO) 160 0.0000 -0.2549584 -6.9378 (LUMO) 161 -0.2171585 -5.9092 162 -0.1829742 -4.9790 163 -0.1516668 -4.1271 164 -0.0923052 -2.5118 165 -0.0440641 -1.1990 166 -0.0265337 -0.7220 167 -0.0155321 -0.4227 168 -0.0121551 -0.3308 169 -0.0082306 -0.2240 170 -0.0019770 -0.0538 ... ... ... 312 2.0778529 56.5413 ------------------------------------------------------------- HL-Gap 0.0261978 Eh 0.7129 eV Fermi-level -0.2917544 Eh -7.9390 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.271 27.008 7.718 2 6 C 3.867 0.010 20.364 6.417 3 6 C 3.783 -0.000 20.607 6.466 4 7 N 3.410 -0.113 23.453 7.193 5 6 C 3.777 -0.003 20.666 6.477 6 6 C 3.909 0.009 20.374 6.416 7 7 N 2.675 -0.273 27.048 7.724 8 42 Mo 4.730 0.444 367.594 39.434 9 7 N 2.683 -0.277 27.163 7.741 10 6 C 3.941 0.014 20.281 6.400 11 6 C 3.785 -0.008 20.744 6.487 12 1 H 0.924 0.044 2.392 2.419 13 1 H 0.923 0.054 2.273 2.358 14 1 H 0.924 0.070 2.083 2.257 15 1 H 0.924 0.038 2.475 2.460 16 1 H 0.924 0.045 2.380 2.412 17 1 H 0.923 0.061 2.189 2.314 18 1 H 0.924 0.064 2.157 2.297 19 1 H 0.924 0.041 2.439 2.442 20 1 H 0.925 0.060 2.200 2.319 21 1 H 0.923 0.043 2.413 2.430 22 1 H 0.924 0.056 2.245 2.343 23 1 H 0.923 0.038 2.481 2.463 24 6 C 3.752 -0.104 22.548 6.771 25 6 C 3.798 -0.060 21.650 6.625 26 6 C 3.751 0.004 20.577 6.469 27 7 N 2.729 -0.189 25.091 7.440 28 6 C 3.762 0.014 20.386 6.436 29 6 C 3.807 -0.062 21.688 6.629 30 6 C 3.813 -0.073 21.877 6.657 31 6 C 3.872 0.070 19.369 6.258 32 6 C 3.864 -0.040 21.237 6.553 33 6 C 3.826 -0.063 21.685 6.626 34 6 C 3.829 -0.059 21.613 6.615 35 6 C 3.827 -0.058 21.592 6.612 36 6 C 3.828 -0.056 21.553 6.606 37 6 C 3.765 0.014 20.376 6.434 38 6 C 3.752 -0.107 22.609 6.781 39 6 C 3.800 -0.062 21.694 6.631 40 6 C 3.757 0.003 20.580 6.468 41 7 N 2.729 -0.162 24.504 7.352 42 6 C 3.759 0.006 20.530 6.460 43 6 C 3.805 -0.074 21.907 6.663 44 6 C 3.809 -0.074 21.903 6.662 45 6 C 3.853 0.067 19.424 6.268 46 6 C 3.864 -0.029 21.049 6.524 47 6 C 3.825 -0.074 21.900 6.659 48 6 C 3.826 -0.057 21.577 6.610 49 6 C 3.824 -0.056 21.570 6.609 50 6 C 3.822 -0.057 21.575 6.610 51 6 C 3.764 -0.004 20.693 6.484 52 6 C 3.752 -0.104 22.554 6.772 53 6 C 3.798 -0.059 21.647 6.625 54 6 C 3.752 0.003 20.588 6.471 55 7 N 2.727 -0.186 25.037 7.431 56 6 C 3.756 0.009 20.471 6.451 57 6 C 3.803 -0.064 21.732 6.637 58 6 C 3.816 -0.074 21.898 6.660 59 6 C 3.851 0.069 19.398 6.264 60 6 C 3.876 -0.030 21.054 6.524 61 6 C 3.832 -0.063 21.677 6.624 62 6 C 3.820 -0.061 21.661 6.623 63 6 C 3.817 -0.061 21.664 6.624 64 6 C 3.830 -0.058 21.602 6.613 65 6 C 3.757 0.010 20.468 6.450 66 1 H 0.925 0.036 2.508 2.477 67 1 H 0.925 0.034 2.526 2.485 68 1 H 0.925 0.034 2.531 2.488 69 1 H 0.924 0.029 2.601 2.522 70 1 H 0.924 0.028 2.618 2.530 71 1 H 0.924 0.035 2.520 2.483 72 1 H 0.924 0.028 2.620 2.531 73 1 H 0.922 0.008 2.926 2.675 74 1 H 0.924 0.033 2.549 2.497 75 1 H 0.924 0.041 2.441 2.443 76 1 H 0.924 0.055 2.264 2.353 77 1 H 0.925 0.046 2.367 2.406 78 1 H 0.924 0.052 2.292 2.368 79 1 H 0.924 0.074 2.042 2.234 80 1 H 0.925 0.037 2.491 2.468 81 1 H 0.925 0.033 2.539 2.492 82 1 H 0.925 0.032 2.565 2.504 83 1 H 0.924 0.037 2.485 2.465 84 1 H 0.924 0.031 2.575 2.510 85 1 H 0.925 0.031 2.572 2.508 86 1 H 0.924 0.037 2.491 2.468 87 1 H 0.925 0.032 2.561 2.503 88 1 H 0.924 0.032 2.556 2.500 89 1 H 0.923 0.018 2.770 2.603 90 1 H 0.925 0.037 2.490 2.468 91 1 H 0.925 0.038 2.480 2.463 92 1 H 0.925 0.039 2.461 2.453 93 1 H 0.924 0.037 2.485 2.465 94 1 H 0.924 0.046 2.372 2.408 95 1 H 0.922 0.006 2.964 2.693 96 1 H 0.924 0.042 2.428 2.437 97 1 H 0.924 0.052 2.299 2.371 98 1 H 0.920 -0.007 3.187 2.792 99 1 H 0.924 0.051 2.302 2.373 100 1 H 0.925 0.052 2.295 2.369 101 1 H 0.925 0.044 2.395 2.420 102 1 H 0.925 0.060 2.201 2.320 103 1 H 0.924 0.031 2.567 2.505 104 1 H 0.925 0.030 2.584 2.514 105 1 H 0.925 0.063 2.159 2.298 106 1 H 0.924 0.030 2.588 2.516 107 1 H 0.925 0.030 2.581 2.512 108 1 H 0.924 0.030 2.591 2.517 109 1 H 0.925 0.028 2.614 2.528 110 1 H 0.925 0.038 2.473 2.459 111 1 H 0.924 0.028 2.613 2.528 112 1 H 0.927 0.033 2.537 2.491 113 1 H 0.925 0.064 2.154 2.295 114 1 H 0.925 0.035 2.521 2.483 115 1 H 0.925 0.035 2.513 2.479 116 1 H 0.925 0.034 2.526 2.486 117 1 H 0.924 0.028 2.615 2.529 118 1 H 0.924 0.028 2.610 2.527 119 1 H 0.924 0.029 2.595 2.519 120 1 H 0.924 0.034 2.533 2.489 121 1 H 0.923 0.015 2.805 2.619 122 1 H 0.924 0.030 2.587 2.515 123 1 H 0.925 0.046 2.371 2.408 124 1 H 0.924 0.048 2.350 2.397 125 1 H 0.925 0.088 1.902 2.157 126 1 H 0.925 0.043 2.413 2.429 127 1 H 0.923 0.044 2.396 2.421 128 1 H 0.925 0.035 2.513 2.479 129 1 H 0.925 0.032 2.552 2.498 130 1 H 0.924 0.032 2.555 2.500 131 1 H 0.925 0.033 2.550 2.497 132 1 H 0.925 0.031 2.575 2.509 133 1 H 0.925 0.034 2.536 2.490 134 1 H 0.925 0.029 2.600 2.521 135 1 H 0.925 0.036 2.509 2.477 136 1 H 0.923 0.021 2.725 2.582 137 1 H 0.925 0.035 2.513 2.479 138 7 N 1.834 -0.446 32.688 8.472 139 7 N 3.555 0.058 20.229 6.680 140 1 H 0.855 0.208 1.066 1.618 141 1 H 0.858 0.220 1.008 1.573 142 1 H 0.857 0.220 1.010 1.574 Mol. C6AA /au·bohr⁶ : 164832.550703 Mol. C8AA /au·bohr⁸ : 3984767.708952 Mol. α(0) /au : 613.389034 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 3.247 -- 8 Mo 1.021 2 C 1.007 31 C 0.982 2 6 C 3.984 -- 1 N 1.007 3 C 0.982 20 H 0.951 21 H 0.925 3 6 C 3.975 -- 2 C 0.982 4 N 0.981 23 H 0.966 22 H 0.956 4 7 N 3.398 -- 11 C 0.982 3 C 0.981 5 C 0.979 8 Mo 0.310 5 6 C 3.976 -- 6 C 0.985 4 N 0.979 19 H 0.966 18 H 0.956 6 6 C 3.982 -- 7 N 0.998 5 C 0.985 16 H 0.952 17 H 0.929 7 7 N 3.315 -- 8 Mo 1.072 6 C 0.998 45 C 0.981 8 42 Mo 6.285 -- 138 N 1.581 7 N 1.072 1 N 1.021 9 N 0.991 4 N 0.310 9 7 N 3.241 -- 10 C 1.014 8 Mo 0.991 59 C 0.987 10 6 C 3.990 -- 9 N 1.014 11 C 0.977 12 H 0.951 13 H 0.923 11 6 C 3.972 -- 4 N 0.982 10 C 0.977 15 H 0.966 14 H 0.955 12 1 H 0.996 -- 10 C 0.951 13 1 H 0.994 -- 10 C 0.923 14 1 H 0.994 -- 11 C 0.955 15 1 H 0.997 -- 11 C 0.966 16 1 H 0.996 -- 6 C 0.952 17 1 H 0.995 -- 6 C 0.929 18 1 H 0.995 -- 5 C 0.956 19 1 H 0.997 -- 5 C 0.966 20 1 H 0.995 -- 2 C 0.951 21 1 H 0.994 -- 2 C 0.925 22 1 H 0.996 -- 3 C 0.956 23 1 H 0.997 -- 3 C 0.966 24 6 C 3.996 -- 25 C 1.019 67 H 0.988 68 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.991 70 H 0.978 69 H 0.978 26 6 C 3.985 -- 27 N 1.006 25 C 0.991 71 H 0.971 72 H 0.970 27 7 N 3.143 -- 26 C 1.006 28 C 1.004 37 C 1.003 28 6 C 3.986 -- 29 C 1.004 27 N 1.004 74 H 0.973 73 H 0.962 29 6 C 3.995 -- 30 C 1.007 28 C 1.004 75 H 0.975 76 H 0.960 30 6 C 3.992 -- 29 C 1.007 77 H 0.970 31 C 0.963 78 H 0.934 31 6 C 3.980 -- 1 N 0.982 37 C 0.972 30 C 0.963 32 C 0.948 32 6 C 3.985 -- 33 C 0.992 36 C 0.988 31 C 0.948 79 H 0.911 33 6 C 3.996 -- 34 C 1.005 32 C 0.992 81 H 0.980 80 H 0.967 34 6 C 3.996 -- 35 C 1.008 33 C 1.005 83 H 0.980 82 H 0.979 35 6 C 3.997 -- 34 C 1.008 36 C 1.007 85 H 0.979 84 H 0.979 36 6 C 3.996 -- 35 C 1.007 32 C 0.988 86 H 0.972 87 H 0.968 37 6 C 3.986 -- 27 N 1.003 31 C 0.972 88 H 0.962 89 H 0.952 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.987 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.002 93 H 0.977 94 H 0.977 40 6 C 3.983 -- 39 C 1.002 41 N 1.001 96 H 0.969 95 H 0.962 41 7 N 3.170 -- 51 C 1.013 42 C 1.010 40 C 1.001 42 6 C 3.986 -- 41 N 1.010 43 C 1.001 97 H 0.970 98 H 0.938 43 6 C 3.994 -- 44 C 1.009 42 C 1.001 100 H 0.976 99 H 0.943 44 6 C 3.991 -- 43 C 1.009 102 H 0.970 101 H 0.970 45 C 0.962 45 6 C 3.974 -- 7 N 0.981 51 C 0.964 44 C 0.962 46 C 0.957 46 6 C 3.989 -- 50 C 0.991 47 C 0.990 103 H 0.961 45 C 0.957 47 6 C 3.991 -- 48 C 1.006 46 C 0.990 104 H 0.979 105 H 0.966 48 6 C 3.996 -- 49 C 1.008 47 C 1.006 106 H 0.980 107 H 0.979 49 6 C 3.997 -- 48 C 1.008 50 C 1.005 109 H 0.980 108 H 0.977 50 6 C 3.996 -- 49 C 1.005 46 C 0.991 111 H 0.980 110 H 0.952 51 6 C 3.974 -- 41 N 1.013 45 C 0.964 113 H 0.954 112 H 0.877 52 6 C 3.996 -- 53 C 1.019 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.019 54 C 0.991 118 H 0.978 117 H 0.975 54 6 C 3.985 -- 55 N 1.007 53 C 0.991 120 H 0.972 119 H 0.968 55 7 N 3.136 -- 54 C 1.007 65 C 1.004 56 C 0.997 56 6 C 3.987 -- 57 C 1.005 55 N 0.997 122 H 0.972 121 H 0.965 57 6 C 3.995 -- 58 C 1.009 56 C 1.005 124 H 0.975 123 H 0.973 58 6 C 3.993 -- 57 C 1.009 59 C 0.966 126 H 0.956 125 H 0.912 59 6 C 3.977 -- 9 N 0.987 58 C 0.966 65 C 0.963 60 C 0.947 60 6 C 3.986 -- 64 C 0.995 61 C 0.994 59 C 0.947 127 H 0.944 61 6 C 3.996 -- 62 C 1.005 60 C 0.994 129 H 0.976 128 H 0.973 62 6 C 3.996 -- 61 C 1.005 63 C 1.001 130 H 0.983 131 H 0.982 63 6 C 3.996 -- 64 C 1.002 62 C 1.001 133 H 0.984 132 H 0.984 64 6 C 3.997 -- 63 C 1.002 60 C 0.995 134 H 0.978 135 H 0.976 65 6 C 3.983 -- 55 N 1.004 59 C 0.963 137 H 0.958 136 H 0.957 66 1 H 0.999 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.999 -- 25 C 0.978 71 1 H 0.998 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.970 73 1 H 0.999 -- 28 C 0.962 74 1 H 0.998 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.975 76 1 H 0.997 -- 29 C 0.960 77 1 H 0.997 -- 30 C 0.970 78 1 H 0.996 -- 30 C 0.934 79 1 H 0.993 -- 32 C 0.911 80 1 H 0.997 -- 33 C 0.967 81 1 H 0.999 -- 33 C 0.980 82 1 H 0.998 -- 34 C 0.979 83 1 H 0.998 -- 34 C 0.980 84 1 H 0.999 -- 35 C 0.979 85 1 H 0.999 -- 35 C 0.979 86 1 H 0.998 -- 36 C 0.972 87 1 H 0.999 -- 36 C 0.968 88 1 H 0.999 -- 37 C 0.962 89 1 H 0.999 -- 37 C 0.952 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.987 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.977 94 1 H 0.998 -- 39 C 0.977 95 1 H 0.998 -- 40 C 0.962 96 1 H 0.998 -- 40 C 0.969 97 1 H 0.997 -- 42 C 0.970 98 1 H 0.999 -- 42 C 0.938 99 1 H 0.997 -- 43 C 0.943 100 1 H 0.996 -- 43 C 0.976 101 1 H 0.998 -- 44 C 0.970 102 1 H 0.995 -- 44 C 0.970 103 1 H 0.998 -- 46 C 0.961 104 1 H 0.999 -- 47 C 0.979 105 1 H 0.995 -- 47 C 0.966 106 1 H 0.999 -- 48 C 0.980 107 1 H 0.999 -- 48 C 0.979 108 1 H 0.999 -- 49 C 0.977 109 1 H 0.999 -- 49 C 0.980 110 1 H 0.998 -- 50 C 0.952 111 1 H 0.999 -- 50 C 0.980 112 1 H 0.999 -- 51 C 0.877 113 1 H 0.995 -- 51 C 0.954 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.999 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.975 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.999 -- 54 C 0.968 120 1 H 0.998 -- 54 C 0.972 121 1 H 1.000 -- 56 C 0.965 122 1 H 0.999 -- 56 C 0.972 123 1 H 0.996 -- 57 C 0.973 124 1 H 0.997 -- 57 C 0.975 125 1 H 0.991 -- 58 C 0.912 126 1 H 0.998 -- 58 C 0.956 127 1 H 0.997 -- 60 C 0.944 128 1 H 0.998 -- 61 C 0.973 129 1 H 0.999 -- 61 C 0.976 130 1 H 0.999 -- 62 C 0.983 131 1 H 0.998 -- 62 C 0.982 132 1 H 0.999 -- 63 C 0.984 133 1 H 0.999 -- 63 C 0.984 134 1 H 0.998 -- 64 C 0.978 135 1 H 0.999 -- 64 C 0.976 136 1 H 0.998 -- 65 C 0.957 137 1 H 0.999 -- 65 C 0.958 138 7 N 2.872 -- 8 Mo 1.581 139 N 1.009 139 7 N 3.760 -- 138 N 1.009 141 H 0.912 142 H 0.900 140 H 0.872 140 1 H 0.946 -- 139 N 0.872 141 1 H 0.948 -- 139 N 0.912 142 1 H 0.950 -- 139 N 0.900 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.482 -5.872 10.071 full: -7.692 -6.098 9.923 35.476 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 0.235 67.316 -46.908 -131.888 -78.448 46.673 q+dip: -22.287 59.685 -30.657 -120.172 -85.947 52.944 full: -22.253 58.507 -30.812 -121.152 -85.171 53.065 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 850.1940782 center of mass at/Å : -4.0135525 -3.9341075 4.2114040 moments of inertia/u·Å² : 0.9017633E+04 0.1204546E+05 0.1512825E+05 rotational constants/cm⁻¹ : 0.1869408E-02 0.1399501E-02 0.1114315E-02 * 136 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4475573 2 6 C 3 6 C 1.5251360 3 6 C 4 7 N 1.4598517 4 7 N 5 6 C 1.4621814 5 6 C 6 6 C 1.5258817 6 6 C 7 7 N 1.4587159 1 7 N 8 42 Mo 1.9846266 7 7 N 8 42 Mo 1.9817951 8 42 Mo 9 7 N 2.0008730 (max) 9 7 N 10 6 C 1.4419315 4 7 N 11 6 C 1.4615485 10 6 C 11 6 C 1.5283569 10 6 C 12 1 H 1.0905259 10 6 C 13 1 H 1.0984342 11 6 C 14 1 H 1.0919228 11 6 C 15 1 H 1.0977397 6 6 C 16 1 H 1.0916011 6 6 C 17 1 H 1.1015191 5 6 C 18 1 H 1.0916722 5 6 C 19 1 H 1.0977410 2 6 C 20 1 H 1.0880132 2 6 C 21 1 H 1.1011337 3 6 C 22 1 H 1.0936470 3 6 C 23 1 H 1.0992529 24 6 C 25 6 C 1.5236563 25 6 C 26 6 C 1.5368457 26 6 C 27 7 N 1.4501015 27 7 N 28 6 C 1.4476456 28 6 C 29 6 C 1.5238453 29 6 C 30 6 C 1.5249170 1 7 N 31 6 C 1.4697419 33 6 C 34 6 C 1.5290158 34 6 C 35 6 C 1.5237189 35 6 C 36 6 C 1.5277466 27 7 N 37 6 C 1.4506888 38 6 C 39 6 C 1.5246692 39 6 C 40 6 C 1.5299794 40 6 C 41 7 N 1.4500052 41 7 N 42 6 C 1.4454623 42 6 C 43 6 C 1.5297777 43 6 C 44 6 C 1.5225651 7 7 N 45 6 C 1.4755170 47 6 C 48 6 C 1.5278102 48 6 C 49 6 C 1.5240366 49 6 C 50 6 C 1.5312256 41 7 N 51 6 C 1.4446247 52 6 C 53 6 C 1.5237667 53 6 C 54 6 C 1.5377247 54 6 C 55 7 N 1.4512419 55 7 N 56 6 C 1.4582853 56 6 C 57 6 C 1.5270204 57 6 C 58 6 C 1.5243406 9 7 N 59 6 C 1.4614112 60 6 C 61 6 C 1.5335284 61 6 C 62 6 C 1.5309675 62 6 C 63 6 C 1.5397907 60 6 C 64 6 C 1.5338429 63 6 C 64 6 C 1.5372425 55 7 N 65 6 C 1.4502348 24 6 C 66 1 H 1.0878737 24 6 C 67 1 H 1.0881887 24 6 C 68 1 H 1.0883481 25 6 C 69 1 H 1.0918025 25 6 C 70 1 H 1.0921930 26 6 C 71 1 H 1.0947319 26 6 C 72 1 H 1.0957780 28 6 C 73 1 H 1.1050509 28 6 C 74 1 H 1.0927957 29 6 C 75 1 H 1.0909112 29 6 C 76 1 H 1.0905408 30 6 C 77 1 H 1.0898489 30 6 C 78 1 H 1.0915060 32 6 C 79 1 H 1.0988881 33 6 C 80 1 H 1.0894668 33 6 C 81 1 H 1.0888987 34 6 C 82 1 H 1.0894227 34 6 C 83 1 H 1.0912276 35 6 C 84 1 H 1.0909872 35 6 C 85 1 H 1.0895457 36 6 C 86 1 H 1.0910956 36 6 C 87 1 H 1.0879620 37 6 C 88 1 H 1.0909907 37 6 C 89 1 H 1.1013180 38 6 C 90 1 H 1.0883223 38 6 C 91 1 H 1.0878999 38 6 C 92 1 H 1.0873640 39 6 C 93 1 H 1.0908903 39 6 C 94 1 H 1.0911764 40 6 C 95 1 H 1.1068363 40 6 C 96 1 H 1.0925059 42 6 C 97 1 H 1.0926721 42 6 C 98 1 H 1.1166377 43 6 C 99 1 H 1.0907254 43 6 C 100 1 H 1.0895681 44 6 C 101 1 H 1.0900170 44 6 C 102 1 H 1.0875982 46 6 C 103 1 H 1.0920318 47 6 C 104 1 H 1.0894632 47 6 C 105 1 H 1.0872635 48 6 C 106 1 H 1.0919353 48 6 C 107 1 H 1.0893852 49 6 C 108 1 H 1.0913731 49 6 C 109 1 H 1.0897787 50 6 C 110 1 H 1.0901942 50 6 C 111 1 H 1.0910987 51 6 C 112 1 H 1.1149279 51 6 C 113 1 H 1.0876258 52 6 C 114 1 H 1.0882211 52 6 C 115 1 H 1.0879184 52 6 C 116 1 H 1.0883319 53 6 C 117 1 H 1.0918891 53 6 C 118 1 H 1.0922159 54 6 C 119 1 H 1.0956600 54 6 C 120 1 H 1.0945795 56 6 C 121 1 H 1.1002587 56 6 C 122 1 H 1.0968428 57 6 C 123 1 H 1.0898207 57 6 C 124 1 H 1.0905948 58 6 C 125 1 H 1.0929021 58 6 C 126 1 H 1.0899849 60 6 C 127 1 H 1.1000597 61 6 C 128 1 H 1.0901149 61 6 C 129 1 H 1.0882749 62 6 C 130 1 H 1.0908536 62 6 C 131 1 H 1.0891479 63 6 C 132 1 H 1.0893306 63 6 C 133 1 H 1.0898945 64 6 C 134 1 H 1.0900889 64 6 C 135 1 H 1.0871976 65 6 C 136 1 H 1.0990350 65 6 C 137 1 H 1.0878000 8 42 Mo 138 7 N 1.8202739 138 7 N 139 7 N 1.4025897 139 7 N 140 1 H 1.0648388 139 7 N 141 1 H 1.0447138 (min) 139 7 N 142 1 H 1.0469336 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0926296 1.1166377 1.0871976 6 C 6 C 26 1.5287465 1.5397907 1.5225651 1 H 7 N 3 1.0521621 1.0648388 1.0447138 6 C 7 N 18 1.4548192 1.4755170 1.4419315 7 N 7 N 1 1.4025897 1.4025897 1.4025897 7 N 42 Mo 4 1.9468921 2.0008730 1.8202739 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 5.80 17.33 20.71 22.60 27.09 34.36 eigval : 36.32 42.51 44.22 47.54 50.22 51.38 eigval : 54.83 56.02 63.19 69.23 71.79 75.23 eigval : 77.80 80.53 82.67 88.60 91.52 93.20 eigval : 95.71 103.01 105.46 108.84 114.93 118.14 eigval : 135.60 144.36 151.80 155.99 159.48 166.07 eigval : 169.96 174.15 176.15 182.71 186.53 199.91 eigval : 208.28 219.30 220.26 227.93 229.44 233.98 eigval : 236.69 243.05 244.13 247.06 254.31 265.23 eigval : 273.39 280.96 290.10 292.77 297.60 300.85 eigval : 310.96 312.78 315.01 328.49 333.62 342.81 eigval : 350.04 358.98 362.51 371.02 376.34 382.67 eigval : 386.73 393.47 399.06 406.41 409.73 413.03 eigval : 437.09 445.21 454.94 462.75 476.25 480.85 eigval : 482.05 490.58 503.89 513.93 526.08 533.95 eigval : 536.12 545.88 560.54 564.77 572.66 578.44 eigval : 590.23 593.49 604.39 616.11 618.40 620.70 eigval : 648.66 653.28 656.25 752.18 760.55 773.55 eigval : 777.28 780.17 789.28 799.90 815.16 840.24 eigval : 843.58 844.25 847.41 851.23 862.88 868.15 eigval : 868.77 874.39 875.66 881.62 884.48 896.07 eigval : 900.90 901.19 908.83 910.65 915.52 917.20 eigval : 921.52 926.39 928.20 935.79 941.06 946.81 eigval : 951.85 955.22 957.41 958.33 965.33 969.19 eigval : 969.92 974.47 979.60 981.01 981.99 986.57 eigval : 991.29 995.30 996.25 999.53 999.66 1005.28 eigval : 1006.37 1011.10 1011.65 1020.85 1024.16 1035.30 eigval : 1038.62 1044.47 1048.99 1051.55 1054.48 1055.13 eigval : 1060.64 1062.27 1063.03 1068.44 1076.91 1079.54 eigval : 1084.31 1086.06 1088.05 1089.19 1090.44 1098.15 eigval : 1101.82 1103.05 1104.04 1104.57 1105.18 1107.03 eigval : 1109.07 1110.36 1114.94 1120.39 1122.02 1123.44 eigval : 1124.50 1129.90 1132.15 1133.93 1138.38 1140.89 eigval : 1145.91 1147.63 1152.11 1159.11 1161.15 1164.97 eigval : 1168.05 1168.89 1170.50 1174.09 1177.05 1179.90 eigval : 1182.68 1186.57 1195.60 1199.18 1200.23 1202.93 eigval : 1205.06 1206.77 1209.16 1214.07 1214.83 1217.90 eigval : 1223.27 1224.10 1225.24 1228.40 1229.06 1229.51 eigval : 1230.36 1236.07 1242.57 1249.48 1250.88 1252.57 eigval : 1255.15 1257.68 1264.09 1265.53 1266.99 1272.04 eigval : 1274.47 1281.73 1286.70 1289.72 1290.95 1293.70 eigval : 1295.06 1297.07 1299.42 1299.98 1302.10 1302.62 eigval : 1303.75 1304.91 1306.26 1307.98 1311.29 1311.75 eigval : 1313.46 1315.93 1316.81 1317.00 1318.86 1321.40 eigval : 1322.51 1323.12 1324.60 1326.42 1332.30 1333.73 eigval : 1335.44 1336.11 1338.60 1339.91 1343.04 1344.86 eigval : 1346.65 1349.88 1352.45 1357.86 1358.82 1360.59 eigval : 1363.75 1365.58 1378.69 1384.58 1412.96 1415.43 eigval : 1415.80 1426.96 1432.69 1450.57 1455.83 1458.68 eigval : 1461.31 1462.82 1465.21 1465.70 1470.71 1472.10 eigval : 1472.57 1477.24 1477.52 1479.38 1481.12 1482.30 eigval : 1482.60 1485.16 1486.27 1486.70 1489.26 1489.66 eigval : 1490.56 1490.75 1492.42 1493.72 1494.00 1495.13 eigval : 1496.20 1496.66 1498.24 1498.80 1500.21 1500.46 eigval : 1501.27 1501.52 1501.62 1503.88 1507.05 1509.60 eigval : 1512.71 1513.18 1515.39 2495.02 2646.37 2679.06 eigval : 2775.62 2795.14 2838.39 2844.28 2845.39 2848.05 eigval : 2859.65 2862.04 2872.57 2877.69 2878.50 2880.31 eigval : 2891.30 2896.82 2912.10 2923.44 2924.20 2933.80 eigval : 2941.30 2944.89 2946.22 2957.71 2958.71 2961.32 eigval : 2963.20 2964.43 2964.70 2966.83 2968.93 2969.40 eigval : 2969.65 2970.01 2970.45 2970.93 2972.52 2973.93 eigval : 2974.96 2978.39 2979.55 2980.60 2983.16 2983.76 eigval : 2984.32 2984.55 2985.15 2986.08 2986.71 2987.08 eigval : 2988.50 2988.69 2989.98 2992.13 2993.07 2993.73 eigval : 2994.69 2996.56 2997.89 2998.96 2999.03 2999.15 eigval : 3001.27 3002.37 3002.77 3005.02 3005.82 3007.43 eigval : 3007.98 3012.53 3013.27 3020.57 3022.58 3023.25 eigval : 3023.88 3024.23 3024.87 3025.79 3025.92 3030.06 eigval : 3032.72 3033.17 3033.76 3035.11 3038.47 3038.92 reduced masses (amu) 1: 18.58 2: 17.94 3: 17.17 4: 11.71 5: 10.83 6: 17.18 7: 10.92 8: 12.48 9: 10.22 10: 10.39 11: 11.66 12: 10.23 13: 11.96 14: 11.57 15: 10.51 16: 9.37 17: 10.22 18: 8.32 19: 8.60 20: 8.17 21: 8.65 22: 9.43 23: 7.46 24: 11.35 25: 9.60 26: 11.13 27: 14.37 28: 12.17 29: 11.40 30: 15.96 31: 13.87 32: 17.35 33: 10.95 34: 15.92 35: 12.58 36: 14.70 37: 9.40 38: 12.81 39: 20.37 40: 18.35 41: 10.05 42: 13.44 43: 13.52 44: 14.07 45: 14.87 46: 13.59 47: 11.72 48: 8.78 49: 8.90 50: 14.71 51: 11.32 52: 3.02 53: 7.90 54: 8.19 55: 7.20 56: 10.77 57: 12.93 58: 14.82 59: 10.35 60: 8.10 61: 13.08 62: 11.81 63: 16.47 64: 13.02 65: 11.63 66: 9.66 67: 15.67 68: 12.38 69: 9.84 70: 10.11 71: 11.76 72: 10.80 73: 11.43 74: 10.12 75: 10.45 76: 9.93 77: 10.75 78: 9.08 79: 8.72 80: 11.96 81: 8.30 82: 10.04 83: 9.20 84: 8.81 85: 9.39 86: 9.28 87: 8.21 88: 10.05 89: 9.27 90: 15.03 91: 11.29 92: 21.02 93: 10.04 94: 8.19 95: 8.55 96: 8.37 97: 9.65 98: 10.34 99: 8.98 100: 10.13 101: 10.11 102: 9.72 103: 10.27 104: 9.54 105: 8.43 106: 9.04 107: 9.82 108: 9.19 109: 8.87 110: 8.82 111: 9.10 112: 7.98 113: 8.07 114: 6.74 115: 3.44 116: 2.10 117: 2.15 118: 6.67 119: 4.68 120: 6.70 121: 5.03 122: 6.61 123: 6.48 124: 7.28 125: 7.45 126: 6.22 127: 6.66 128: 6.84 129: 6.05 130: 6.65 131: 5.69 132: 4.98 133: 3.24 134: 3.25 135: 6.28 136: 5.81 137: 7.00 138: 6.59 139: 7.52 140: 7.26 141: 7.05 142: 7.26 143: 7.20 144: 7.64 145: 6.90 146: 7.40 147: 5.81 148: 6.83 149: 7.46 150: 7.58 151: 7.97 152: 7.47 153: 7.41 154: 8.04 155: 8.07 156: 7.10 157: 7.54 158: 4.70 159: 7.24 160: 5.79 161: 6.34 162: 7.27 163: 7.60 164: 6.52 165: 5.98 166: 6.07 167: 7.85 168: 6.11 169: 8.07 170: 8.67 171: 8.13 172: 7.83 173: 7.89 174: 6.31 175: 6.23 176: 8.07 177: 7.47 178: 8.75 179: 8.29 180: 7.21 181: 8.41 182: 8.73 183: 6.10 184: 7.76 185: 8.71 186: 4.74 187: 6.77 188: 7.38 189: 6.74 190: 6.89 191: 7.72 192: 5.73 193: 6.62 194: 8.06 195: 7.97 196: 7.39 197: 7.96 198: 7.18 199: 7.28 200: 8.56 201: 7.17 202: 7.26 203: 6.79 204: 9.32 205: 7.94 206: 6.70 207: 8.18 208: 8.78 209: 4.23 210: 6.65 211: 6.08 212: 5.64 213: 5.85 214: 5.94 215: 5.13 216: 4.46 217: 8.32 218: 7.97 219: 5.05 220: 6.26 221: 6.54 222: 6.34 223: 6.41 224: 4.71 225: 6.38 226: 5.65 227: 5.60 228: 4.72 229: 4.87 230: 4.94 231: 4.15 232: 4.70 233: 4.43 234: 4.29 235: 4.93 236: 5.04 237: 3.70 238: 4.83 239: 4.67 240: 6.22 241: 6.28 242: 3.52 243: 4.46 244: 3.38 245: 3.25 246: 3.87 247: 3.75 248: 3.27 249: 3.85 250: 3.87 251: 3.76 252: 3.80 253: 4.19 254: 4.14 255: 4.08 256: 4.22 257: 4.25 258: 4.27 259: 4.59 260: 4.30 261: 4.13 262: 4.70 263: 4.17 264: 4.58 265: 4.02 266: 4.05 267: 4.60 268: 4.44 269: 3.81 270: 3.60 271: 3.86 272: 4.15 273: 4.44 274: 4.99 275: 4.08 276: 4.39 277: 4.27 278: 4.80 279: 4.43 280: 4.29 281: 3.83 282: 3.91 283: 4.27 284: 4.17 285: 4.49 286: 4.65 287: 4.16 288: 3.95 289: 4.36 290: 4.05 291: 4.30 292: 2.64 293: 3.15 294: 3.12 295: 3.11 296: 1.71 297: 1.73 298: 1.93 299: 1.91 300: 1.92 301: 1.92 302: 1.92 303: 1.90 304: 1.92 305: 1.85 306: 1.84 307: 1.85 308: 1.87 309: 1.88 310: 1.89 311: 1.85 312: 1.88 313: 1.90 314: 1.93 315: 1.89 316: 1.93 317: 1.92 318: 1.88 319: 1.89 320: 1.91 321: 1.83 322: 1.87 323: 1.97 324: 1.93 325: 1.88 326: 1.95 327: 1.64 328: 1.59 329: 1.82 330: 1.80 331: 1.73 332: 1.54 333: 1.57 334: 1.61 335: 2.01 336: 1.99 337: 1.94 338: 1.86 339: 1.87 340: 1.82 341: 1.70 342: 1.65 343: 1.69 344: 1.71 345: 1.72 346: 1.72 347: 1.76 348: 1.85 349: 1.94 350: 1.73 351: 1.74 352: 1.75 353: 1.75 354: 1.73 355: 1.72 356: 1.74 357: 1.57 358: 1.85 359: 1.80 360: 1.43 361: 1.56 362: 1.77 363: 1.60 364: 1.70 365: 1.83 366: 1.72 367: 1.69 368: 1.69 369: 1.86 370: 1.63 371: 1.83 372: 1.77 373: 1.97 374: 1.74 375: 1.95 376: 1.89 377: 1.84 378: 1.68 379: 1.86 380: 1.69 381: 1.86 382: 1.85 383: 1.49 384: 1.82 385: 1.97 386: 1.62 387: 1.91 388: 1.64 389: 1.66 390: 1.91 391: 1.74 392: 1.84 393: 1.58 394: 1.90 395: 1.74 396: 1.82 397: 1.53 398: 1.78 399: 1.74 400: 1.76 401: 1.73 402: 1.64 403: 1.58 404: 1.65 405: 1.58 406: 1.56 407: 1.62 408: 1.61 409: 1.56 410: 1.63 411: 1.61 412: 1.68 413: 1.91 414: 1.95 415: 1.71 416: 1.67 417: 1.91 418: 1.91 419: 1.87 420: 1.81 421: 1.69 422: 1.32 423: 1.33 424: 1.67 425: 1.44 426: 1.72 IR intensities (km·mol⁻¹) 1: 1.93 2: 1.27 3: 1.45 4: 0.33 5: 0.26 6: 0.72 7: 1.08 8: 0.08 9: 0.14 10: 0.06 11: 0.20 12: 0.17 13: 0.57 14: 0.69 15: 1.15 16: 0.18 17: 0.17 18: 0.18 19: 0.16 20: 0.28 21: 0.76 22: 0.65 23: 1.69 24: 0.93 25: 0.04 26: 0.72 27: 2.48 28: 3.27 29: 4.97 30: 2.74 31: 9.57 32: 3.89 33: 4.16 34: 17.64 35: 9.58 36: 4.79 37: 1.57 38: 3.17 39: 12.17 40: 1.11 41: 3.28 42: 4.15 43: 3.01 44: 2.30 45: 0.74 46: 10.04 47: 0.79 48: 3.45 49: 3.90 50: 20.21 51: 14.07 52: 0.57 53: 5.79 54: 1.78 55: 2.85 56: 2.24 57: 2.00 58: 34.13 59: 2.18 60: 0.40 61: 3.49 62: 7.19 63: 33.64 64: 25.07 65: 27.58 66: 0.15 67: 21.27 68: 9.89 69: 1.87 70: 10.23 71: 19.79 72: 13.43 73: 9.80 74: 17.81 75: 2.12 76: 12.07 77: 10.86 78: 3.30 79: 2.13 80: 22.10 81: 2.16 82: 12.21 83: 2.05 84: 9.99 85: 3.22 86: 0.21 87: 2.67 88: 4.30 89: 1.49 90: 6.49 91: 3.19 92: 18.99 93: 2.21 94: 1.12 95: 9.79 96: 6.83 97: 12.58 98: 9.68 99: 10.60 100: 11.84 101: 21.64 102: 17.12 103: 6.61 104: 17.54 105: 2.57 106: 3.36 107: 14.07 108: 1.09 109: 0.76 110: 12.76 111: 5.89 112: 1.05 113: 14.01 114: 23.89 115: 19.54 116: 9.48 117: 8.30 118: 18.44 119: 24.23 120: 6.55 121: 1.25 122: 12.16 123: 32.41 124: 20.32 125: 10.81 126: 6.99 127: 7.60 128: 10.16 129: 0.29 130: 6.22 131: 20.80 132: 15.96 133: 1.04 134: 0.97 135: 4.10 136: 15.78 137: 13.99 138: 13.47 139: 3.67 140: 2.39 141: 9.07 142: 26.06 143: 26.00 144: 12.12 145: 1.77 146: 15.11 147: 3.48 148: 9.73 149: 1.16 150: 10.84 151: 1.07 152: 7.68 153: 0.04 154: 1.44 155: 1.80 156: 12.01 157: 12.31 158: 13.66 159: 2.94 160: 23.61 161: 1.89 162: 44.57 163: 8.24 164: 30.92 165: 7.76 166: 49.82 167: 1.55 168: 3.91 169: 5.22 170: 55.98 171: 36.97 172: 5.22 173: 3.73 174: 0.69 175: 6.13 176: 19.05 177: 7.02 178: 34.54 179: 0.68 180: 5.34 181: 3.30 182: 1.22 183: 2.78 184: 13.94 185: 2.03 186: 3.11 187: 13.81 188: 11.85 189: 25.12 190: 9.61 191: 12.87 192: 16.88 193: 3.78 194: 12.92 195: 19.91 196: 15.16 197: 8.55 198: 24.57 199: 0.09 200: 13.54 201: 6.13 202: 19.06 203: 18.42 204: 27.01 205: 10.78 206: 2.09 207: 5.28 208: 4.50 209: 15.07 210: 0.92 211: 3.43 212: 12.51 213: 6.45 214: 7.08 215: 19.14 216: 6.44 217: 27.08 218: 70.98 219: 4.95 220: 11.95 221: 0.67 222: 2.80 223: 10.99 224: 7.96 225: 5.62 226: 3.62 227: 0.77 228: 1.54 229: 2.76 230: 0.74 231: 1.46 232: 3.68 233: 9.34 234: 35.18 235: 7.13 236: 14.04 237: 0.86 238: 5.57 239: 2.78 240: 21.72 241: 14.26 242: 5.28 243: 16.57 244: 4.05 245: 5.59 246: 5.61 247: 0.59 248: 11.12 249: 6.95 250: 15.24 251: 13.39 252: 10.05 253: 25.53 254: 0.72 255: 7.85 256: 0.47 257: 10.78 258: 14.05 259: 3.39 260: 9.20 261: 26.13 262: 2.93 263: 10.57 264: 10.82 265: 3.64 266: 4.43 267: 2.05 268: 8.62 269: 4.88 270: 3.81 271: 1.67 272: 1.43 273: 2.57 274: 10.19 275: 1.05 276: 7.30 277: 15.12 278: 8.82 279: 2.87 280: 15.17 281: 8.68 282: 7.21 283: 3.76 284: 4.79 285: 9.48 286: 33.69 287: 6.68 288: 4.48 289: 15.25 290: 38.45 291: 13.16 292: 77.56 293: 0.72 294: 0.49 295: 0.57 296: 64.09 297: 37.92 298: 5.13 299: 3.60 300: 0.20 301: 1.59 302: 0.78 303: 1.58 304: 1.20 305: 4.87 306: 3.17 307: 0.78 308: 1.95 309: 6.34 310: 1.01 311: 6.72 312: 0.65 313: 2.48 314: 0.41 315: 0.24 316: 1.46 317: 0.87 318: 1.99 319: 0.62 320: 1.19 321: 1.14 322: 2.44 323: 1.02 324: 0.63 325: 2.71 326: 2.28 327: 1.06 328: 1.47 329: 1.77 330: 1.76 331: 1.95 332: 1.83 333: 1.78 334: 1.47 335: 0.79 336: 0.18 337: 3.16 338: 3.80 339: 0.75 340:373.89 341: 93.71 342:241.98 343:161.30 344:124.42 345: 89.49 346: 31.88 347: 21.92 348: 76.53 349: 90.42 350:119.16 351: 60.38 352: 19.13 353: 39.66 354: 64.20 355: 92.80 356:139.45 357: 67.27 358: 54.01 359: 61.43 360: 10.70 361: 56.77 362: 18.70 363: 53.75 364: 32.75 365: 40.64 366: 21.76 367: 63.68 368: 30.32 369: 4.03 370: 37.06 371: 5.60 372: 65.36 373: 60.26 374: 70.04 375: 83.04 376: 2.94 377: 16.63 378: 48.86 379: 2.24 380: 49.20 381: 87.46 382:187.18 383: 44.48 384: 12.11 385: 49.48 386: 51.55 387: 2.39 388: 53.95 389: 4.37 390: 62.03 391: 19.03 392: 39.26 393: 36.96 394: 25.74 395: 39.50 396:179.18 397: 75.61 398:138.96 399: 61.50 400:147.78 401: 18.04 402: 79.96 403: 57.34 404: 25.65 405: 82.23 406: 75.00 407:105.23 408: 99.09 409:142.96 410: 73.30 411:119.54 412: 56.83 413: 76.26 414: 72.42 415: 1.53 416: 70.27 417: 68.15 418: 68.11 419: 65.34 420: 63.95 421: 48.98 422: 48.77 423: 46.21 424: 13.10 425: 43.58 426: 12.95 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 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297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 412: 0.00 413: 0.00 414: 0.00 415: 0.00 416: 0.00 417: 0.00 418: 0.00 419: 0.00 420: 0.00 421: 0.00 422: 0.00 423: 0.00 424: 0.00 425: 0.00 426: 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 420 : : # 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 5.80 -2.71117 ( 0.02%) -1.69462 ( 99.98%) -1.69481 2 17.33 -2.06272 ( 1.42%) -1.37036 ( 98.58%) -1.38022 3 20.71 -1.95737 ( 2.86%) -1.31766 ( 97.14%) -1.33594 4 22.60 -1.90561 ( 4.01%) -1.29176 ( 95.99%) -1.31636 5 27.09 -1.79836 ( 7.94%) -1.23807 ( 92.06%) -1.28253 6 34.36 -1.65777 ( 18.24%) -1.16765 ( 81.76%) -1.25704 7 36.32 -1.62506 ( 21.77%) -1.15126 ( 78.23%) -1.25442 8 42.51 -1.53208 ( 34.31%) -1.10463 ( 65.69%) -1.25131 9 44.22 -1.50876 ( 37.96%) -1.09293 ( 62.04%) -1.25077 10 47.54 -1.46606 ( 44.97%) -1.07149 ( 55.03%) -1.24893 11 50.22 -1.43369 ( 50.44%) -1.05523 ( 49.56%) -1.24614 12 51.38 -1.42021 ( 52.73%) -1.04845 ( 47.27%) -1.24447 13 54.83 -1.38191 ( 59.13%) -1.02920 ( 40.87%) -1.23774 14 56.02 -1.36929 ( 61.18%) -1.02285 ( 38.82%) -1.23480 15 63.19 -1.29849 ( 71.83%) -0.98721 ( 28.17%) -1.21081 16 69.23 -1.24480 ( 78.61%) -0.96013 ( 21.39%) -1.18392 17 71.79 -1.22350 ( 80.95%) -0.94938 ( 19.05%) -1.17129 18 75.23 -1.19610 ( 83.67%) -0.93554 ( 16.33%) -1.15355 19 77.80 -1.17637 ( 85.43%) -0.92556 ( 14.57%) -1.13982 20 80.53 -1.15619 ( 87.06%) -0.91535 ( 12.94%) -1.12503 21 82.67 -1.14089 ( 88.20%) -0.90760 ( 11.80%) -1.11335 22 88.60 -1.10037 ( 90.79%) -0.88705 ( 9.21%) -1.08073 23 91.52 -1.08149 ( 91.82%) -0.87746 ( 8.18%) -1.06480 24 93.20 -1.07089 ( 92.35%) -0.87207 ( 7.65%) -1.05568 25 95.71 -1.05541 ( 93.07%) -0.86420 ( 6.93%) -1.04215 26 103.01 -1.01267 ( 94.74%) -0.84242 ( 5.26%) -1.00372 27 105.46 -0.99906 ( 95.19%) -0.83547 ( 4.81%) -0.99119 28 108.84 -0.98075 ( 95.74%) -0.82611 ( 4.26%) -0.97416 29 114.93 -0.94928 ( 96.54%) -0.80999 ( 3.46%) -0.94447 30 118.14 -0.93339 ( 96.89%) -0.80183 ( 3.11%) -0.92930 31 135.60 -0.85422 ( 98.18%) -0.76100 ( 1.82%) -0.85253 32 144.36 -0.81849 ( 98.58%) -0.74244 ( 1.42%) -0.81741 33 151.80 -0.78998 ( 98.84%) -0.72757 ( 1.16%) -0.78925 34 155.99 -0.77456 ( 98.96%) -0.71950 ( 1.04%) -0.77398 35 159.48 -0.76204 ( 99.04%) -0.71293 ( 0.96%) -0.76157 36 166.07 -0.73926 ( 99.18%) -0.70094 ( 0.82%) -0.73895 37 169.96 -0.72627 ( 99.26%) -0.69408 ( 0.74%) -0.72603 38 174.15 -0.71265 ( 99.33%) -0.68687 ( 0.67%) -0.71248 39 176.15 -0.70628 ( 99.35%) -0.68349 ( 0.65%) -0.70613 40 182.71 -0.68589 ( 99.44%) -0.67265 ( 0.56%) -0.68582 41 186.53 -0.67443 ( 99.49%) -0.66653 ( 0.51%) -0.67439 42 199.91 -0.63624 ( 99.61%) -0.64601 ( 0.39%) -0.63627 43 208.28 -0.61381 ( 99.67%) -0.63386 ( 0.33%) -0.61388 44 219.30 -0.58583 ( 99.73%) -0.61858 ( 0.27%) -0.58591 45 220.26 -0.58346 ( 99.74%) -0.61728 ( 0.26%) -0.58355 46 227.93 -0.56504 ( 99.77%) -0.60714 ( 0.23%) -0.56514 47 229.44 -0.56152 ( 99.77%) -0.60519 ( 0.23%) -0.56161 48 233.98 -0.55104 ( 99.79%) -0.59938 ( 0.21%) -0.55114 49 236.69 -0.54490 ( 99.80%) -0.59597 ( 0.20%) -0.54500 50 243.05 -0.53083 ( 99.82%) -0.58811 ( 0.18%) -0.53093 51 244.13 -0.52849 ( 99.82%) -0.58680 ( 0.18%) -0.52859 52 247.06 -0.52220 ( 99.83%) -0.58327 ( 0.17%) -0.52230 53 254.31 -0.50700 ( 99.85%) -0.57470 ( 0.15%) -0.50710 54 265.23 -0.48511 ( 99.87%) -0.56224 ( 0.13%) -0.48521 55 273.39 -0.46950 ( 99.89%) -0.55327 ( 0.11%) -0.46959 56 280.96 -0.45552 ( 99.90%) -0.54518 ( 0.10%) -0.45561 57 290.10 -0.43928 ( 99.91%) -0.53569 ( 0.09%) -0.43937 58 292.77 -0.43468 ( 99.92%) -0.53298 ( 0.08%) -0.43476 59 297.60 -0.42646 ( 99.92%) -0.52813 ( 0.08%) -0.42654 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.120E+29 35839.273 216.752 228.459 ROT 0.979E+08 888.752 2.981 39.546 INT 0.118E+37 36728.025 219.733 268.005 TR 0.240E+29 1481.254 4.968 46.077 TOT 38209.2789 224.7014 314.0815 1314.1171 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.608904E-01 0.133613E+01 0.149230E+00 0.118690E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -167.810234059125 Eh :: ::.................................................:: :: total energy -168.997138131930 Eh :: :: zero point energy 1.275243979419 Eh :: :: G(RRHO) w/o ZPVE -0.088339906613 Eh :: :: G(RRHO) contrib. 1.186904072805 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -168.997138131930 Eh | | TOTAL ENTHALPY -167.661003790704 Eh | | TOTAL FREE ENERGY -167.810234059125 Eh | | GRADIENT NORM 0.000444730131 Eh/α | | HOMO-LUMO GAP 0.712878232205 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:36.440 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 57.238 sec * cpu-time: 0 d, 0 h, 11 min, 0.667 sec * ratio c/w: 11.542 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.291 sec * cpu-time: 0 d, 0 h, 0 min, 3.487 sec * ratio c/w: 11.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.760 sec * cpu-time: 0 d, 0 h, 1 min, 43.228 sec * ratio c/w: 11.784 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 47.817 sec * cpu-time: 0 d, 0 h, 9 min, 11.174 sec * ratio c/w: 11.527 speedup