----------------------------------------------------------- | ===================== | | 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 12:29:00.392 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 248 : : # atomic orbitals 247 : : # shells 141 : : # electrons 270 : : 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 -151.9512897 -0.151951E+03 0.628E+00 0.37 0.0 T 2 -150.4889074 0.146238E+01 0.671E+00 0.03 1.0 T 3 -153.5078300 -0.301892E+01 0.265E+00 0.37 1.0 T 4 -153.5333602 -0.255302E-01 0.198E+00 0.37 1.0 T 5 -153.2469051 0.286455E+00 0.271E+00 0.17 1.0 T 6 -153.5463891 -0.299484E+00 0.771E-01 0.05 1.0 T 7 -153.5523944 -0.600528E-02 0.136E+00 0.31 1.0 T 8 -153.5611938 -0.879945E-02 0.868E-01 0.47 1.0 T 9 -153.5839266 -0.227328E-01 0.277E-01 0.10 1.0 T 10 -153.5857424 -0.181576E-02 0.214E-01 0.10 1.0 T 11 -153.5864227 -0.680372E-03 0.746E-02 0.11 1.0 T 12 -153.5854149 0.100782E-02 0.250E-01 0.08 1.0 T 13 -153.5866415 -0.122658E-02 0.279E-02 0.10 1.0 T 14 -153.5865105 0.131018E-03 0.912E-02 0.11 1.0 T 15 -153.5866696 -0.159152E-03 0.111E-02 0.10 1.0 T 16 -153.5866414 0.282169E-04 0.324E-02 0.10 1.0 T 17 -153.5866663 -0.248497E-04 0.152E-02 0.11 1.0 T 18 -153.5866743 -0.799803E-05 0.128E-03 0.10 8.3 T 19 -153.5866743 -0.317602E-07 0.125E-03 0.10 8.5 T 20 -153.5866744 -0.467898E-07 0.484E-04 0.10 21.9 T 21 -153.5866743 0.123202E-07 0.899E-04 0.10 11.8 T *** convergence criteria satisfied after 21 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8386429 -22.8206 ... ... ... ... 130 2.0000 -0.3981855 -10.8352 131 2.0000 -0.3902548 -10.6194 132 2.0000 -0.3771283 -10.2622 133 2.0000 -0.3704032 -10.0792 134 2.0000 -0.3552789 -9.6676 135 0.9736 -0.3062551 -8.3336 136 0.8889 -0.3048046 -8.2942 (HOMO) 137 0.1282 -0.3010077 -8.1908 (LUMO) 138 0.0092 -0.2983866 -8.1195 139 0.0000 -0.2885584 -7.8521 140 -0.2854366 -7.7671 141 -0.2835180 -7.7149 ... ... ... 247 1.5747086 42.8500 ------------------------------------------------------------- HL-Gap 0.0037969 Eh 0.1033 eV Fermi-level -0.3168455 Eh -8.6218 eV transition dipole moment (au) for excitation: 135 136 X Y Z -0.0998 -0.0959 0.5122 total (au/Debye): 0.531 1.349 dE (eV) : 0.039 oscillator strength : 0.38498E-03 SCC (total) 0 d, 0 h, 0 min, 0.342 sec SCC setup ... 0 min, 0.009 sec ( 2.555%) Dispersion ... 0 min, 0.003 sec ( 0.902%) classical contributions ... 0 min, 0.000 sec ( 0.068%) integral evaluation ... 0 min, 0.011 sec ( 3.239%) iterations ... 0 min, 0.228 sec ( 66.535%) molecular gradient ... 0 min, 0.039 sec ( 11.271%) printout ... 0 min, 0.053 sec ( 15.417%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.860056423804 Eh :: :: total w/o Gsasa/hb -151.821293669367 Eh :: :: gradient norm 0.076058144276 Eh/a0 :: :: HOMO-LUMO gap 0.103317910192 eV :: ::.................................................:: :: SCC energy -153.586674339622 Eh :: :: -> isotropic ES 0.300252056595 Eh :: :: -> anisotropic ES 0.003720320158 Eh :: :: -> anisotropic XC 0.046068104126 Eh :: :: -> dispersion -0.126447901084 Eh :: :: -> Gsolv -0.073362680961 Eh :: :: -> Gelec -0.034599926524 Eh :: :: -> Gsasa -0.043286634309 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.722809453041 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000177 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0044285527932940E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010086 0.010175 0.010268 0.010369 0.010537 0.010710 0.010765 0.010911 0.011220 0.011371 0.011415 Highest eigenvalues 2.047404 2.078371 2.087433 2.098835 2.112929 2.116122 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -153.5866744 -0.153587E+03 0.967E-05 0.10 0.0 T 2 -153.5866744 0.336638E-08 0.207E-04 0.10 51.2 T 3 -153.5866744 0.185679E-09 0.475E-04 0.10 22.3 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.038 sec * total energy : -151.8600564 Eh change -0.1219337E-07 Eh gradient norm : 0.0760560 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3717846 α lambda -0.1334562E-01 maximum displ.: 0.0931686 α in ANC's #29, #31, #69, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -153.6431444 -0.153643E+03 0.721E-01 0.04 0.0 T 2 -153.5719912 0.711533E-01 0.232E+00 0.46 1.0 T 3 -153.6431069 -0.711157E-01 0.867E-01 0.32 1.0 T 4 -153.6521034 -0.899649E-02 0.586E-01 0.25 1.0 T 5 -153.6614294 -0.932603E-02 0.694E-02 0.10 1.0 T 6 -153.6590482 0.238119E-02 0.277E-01 0.06 1.0 T 7 -153.6611450 -0.209682E-02 0.149E-01 0.11 1.0 T 8 -153.6615709 -0.425924E-03 0.269E-02 0.09 1.0 T 9 -153.6615395 0.314667E-04 0.551E-02 0.09 1.0 T 10 -153.6615640 -0.245592E-04 0.408E-02 0.10 1.0 T 11 -153.6615888 -0.247339E-04 0.278E-02 0.09 1.0 T 12 -153.6616062 -0.174579E-04 0.283E-03 0.09 3.7 T 13 -153.6616063 -0.898145E-07 0.967E-04 0.09 11.0 T 14 -153.6616063 -0.217289E-07 0.126E-03 0.09 8.4 T 15 -153.6616064 -0.524566E-07 0.334E-04 0.09 31.8 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.038 sec * total energy : -151.8695496 Eh change -0.9493162E-02 Eh gradient norm : 0.0326400 Eh/α predicted -0.7601884E-02 ( -19.92%) displ. norm : 0.4689117 α lambda -0.6186320E-02 maximum displ.: 0.1492220 α in ANC's #15, #29, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -153.6519296 -0.153652E+03 0.126E+00 0.08 0.0 T 2 -153.4776572 0.174272E+00 0.387E+00 0.60 1.0 T 3 -153.6681441 -0.190487E+00 0.127E+00 0.41 1.0 T 4 -153.6836390 -0.154949E-01 0.929E-01 0.31 1.0 T 5 -153.6929602 -0.932121E-02 0.635E-01 0.23 1.0 T 6 -153.7001782 -0.721796E-02 0.366E-01 0.13 1.0 T 7 -153.6931035 0.707469E-02 0.623E-01 0.04 1.0 T 8 -153.7035449 -0.104414E-01 0.114E-01 0.06 1.0 T 9 -153.7037784 -0.233517E-03 0.966E-02 0.08 1.0 T 10 -153.7040151 -0.236716E-03 0.210E-02 0.07 1.0 T 11 -153.7040263 -0.111800E-04 0.102E-02 0.07 1.0 T 12 -153.7040242 0.207553E-05 0.165E-02 0.07 1.0 T 13 -153.7040295 -0.528760E-05 0.543E-03 0.07 2.0 T 14 -153.7040304 -0.896546E-06 0.644E-04 0.07 16.5 T 15 -153.7040304 0.208017E-07 0.947E-04 0.07 11.2 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.038 sec * total energy : -151.8737867 Eh change -0.4237060E-02 Eh gradient norm : 0.0140028 Eh/α predicted -0.3773280E-02 ( -10.95%) displ. norm : 0.5002333 α lambda -0.3000324E-02 maximum displ.: 0.2060945 α in ANC's #15, #18, #25, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -153.6755021 -0.153676E+03 0.112E+00 0.07 0.0 T 2 -153.5340981 0.141404E+00 0.354E+00 0.56 1.0 T 3 -153.6805068 -0.146409E+00 0.125E+00 0.40 1.0 T 4 -153.6945155 -0.140087E-01 0.938E-01 0.30 1.0 T 5 -153.7045376 -0.100221E-01 0.621E-01 0.17 1.0 T 6 -153.7147136 -0.101760E-01 0.111E-01 0.07 1.0 T 7 -153.7101798 0.453375E-02 0.415E-01 0.04 1.0 T 8 -153.7148840 -0.470421E-02 0.900E-02 0.07 1.0 T 9 -153.7149188 -0.347664E-04 0.689E-02 0.07 1.0 T 10 -153.7150580 -0.139156E-03 0.141E-02 0.06 1.0 T 11 -153.7150632 -0.527302E-05 0.574E-03 0.06 1.8 T 12 -153.7150601 0.315349E-05 0.128E-02 0.06 1.0 T 13 -153.7150641 -0.406028E-05 0.456E-04 0.06 23.3 T 14 -153.7150641 0.830909E-09 0.395E-04 0.06 26.8 T 15 -153.7150641 0.426860E-08 0.576E-04 0.06 18.4 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.038 sec * total energy : -151.8761512 Eh change -0.2364525E-02 Eh gradient norm : 0.0145049 Eh/α predicted -0.1875580E-02 ( -20.68%) displ. norm : 0.6104565 α lambda -0.2676680E-02 maximum displ.: 0.2678280 α in ANC's #15, #18, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -153.6760792 -0.153676E+03 0.112E+00 0.07 0.0 T 2 -153.5360840 0.139995E+00 0.362E+00 0.57 1.0 T 3 -153.6760073 -0.139923E+00 0.132E+00 0.42 1.0 T 4 -153.6907778 -0.147705E-01 0.100E+00 0.30 1.0 T 5 -153.7053011 -0.145233E-01 0.552E-01 0.12 1.0 T 6 -153.7067559 -0.145483E-02 0.518E-01 0.03 1.0 T 7 -153.7133093 -0.655343E-02 0.379E-02 0.05 1.0 T 8 -153.7133133 -0.399526E-05 0.472E-02 0.05 1.0 T 9 -153.7133679 -0.545117E-04 0.205E-02 0.05 1.0 T 10 -153.7133827 -0.147958E-04 0.558E-03 0.05 1.9 T 11 -153.7133767 0.595365E-05 0.164E-02 0.05 1.0 T 12 -153.7133805 -0.384946E-05 0.105E-02 0.05 1.0 T 13 -153.7133833 -0.273143E-05 0.107E-03 0.05 9.9 T 14 -153.7133831 0.150117E-06 0.260E-03 0.05 4.1 T 15 -153.7133833 -0.168735E-06 0.333E-04 0.05 31.8 T 16 -153.7133833 0.760434E-08 0.629E-04 0.05 16.9 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.038 sec * total energy : -151.8781495 Eh change -0.1998321E-02 Eh gradient norm : 0.0140972 Eh/α predicted -0.1837104E-02 ( -8.07%) displ. norm : 0.5090886 α lambda -0.1610679E-02 maximum displ.: 0.2136515 α in ANC's #15, #18, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -153.6951067 -0.153695E+03 0.711E-01 0.03 0.0 T 2 -153.6209453 0.741614E-01 0.257E+00 0.50 1.0 T 3 -153.6814144 -0.604691E-01 0.111E+00 0.34 1.0 T 4 -153.6937596 -0.123452E-01 0.809E-01 0.17 1.0 T 5 -153.7074274 -0.136678E-01 0.262E-01 0.03 1.0 T 6 -153.7085682 -0.114077E-02 0.920E-02 0.04 1.0 T 7 -153.7083158 0.252321E-03 0.149E-01 0.06 1.0 T 8 -153.7088725 -0.556653E-03 0.282E-02 0.04 1.0 T 9 -153.7088857 -0.132049E-04 0.880E-03 0.04 1.2 T 10 -153.7088850 0.691667E-06 0.101E-02 0.04 1.1 T 11 -153.7088866 -0.165354E-05 0.488E-03 0.04 2.2 T 12 -153.7088872 -0.550260E-06 0.124E-03 0.04 8.5 T 13 -153.7088872 -0.224298E-07 0.547E-04 0.04 19.4 T 14 -153.7088872 0.388216E-07 0.138E-03 0.04 7.7 T 15 -153.7088872 -0.441344E-07 0.109E-04 0.04 97.5 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.038 sec * total energy : -151.8793006 Eh change -0.1151099E-02 Eh gradient norm : 0.0108808 Eh/α predicted -0.1014075E-02 ( -11.90%) displ. norm : 0.4290855 α lambda -0.1019456E-02 maximum displ.: 0.1528317 α in ANC's #18, #13, #15, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -153.7056484 -0.153706E+03 0.306E-01 0.02 0.0 T 2 -153.6710459 0.346025E-01 0.155E+00 0.37 1.0 T 3 -153.6943216 -0.232757E-01 0.763E-01 0.14 1.0 T 4 -153.7057387 -0.114171E-01 0.315E-01 0.02 1.0 T 5 -153.7054263 0.312447E-03 0.332E-01 0.02 1.0 T 6 -153.7069998 -0.157349E-02 0.214E-01 0.06 1.0 T 7 -153.7078748 -0.875025E-03 0.670E-02 0.04 1.0 T 8 -153.7079933 -0.118514E-03 0.909E-03 0.04 1.2 T 9 -153.7079787 0.146311E-04 0.269E-02 0.04 1.0 T 10 -153.7079951 -0.163729E-04 0.487E-03 0.04 2.2 T 11 -153.7079958 -0.683643E-06 0.970E-04 0.04 10.9 T 12 -153.7079951 0.604433E-06 0.513E-03 0.04 2.1 T 13 -153.7079957 -0.569767E-06 0.153E-03 0.04 6.9 T 14 -153.7079958 -0.341933E-07 0.812E-04 0.04 13.1 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.039 sec * total energy : -151.8800500 Eh change -0.7493643E-03 Eh gradient norm : 0.0082897 Eh/α predicted -0.6035793E-03 ( -19.45%) displ. norm : 0.4407917 α lambda -0.8152566E-03 maximum displ.: 0.1624332 α in ANC's #12, #13, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -153.7083834 -0.153708E+03 0.203E-01 0.02 0.0 T 2 -153.6827861 0.255973E-01 0.126E+00 0.23 1.0 T 3 -153.7072802 -0.244941E-01 0.288E-01 0.06 1.0 T 4 -153.6970933 0.101868E-01 0.736E-01 0.02 1.0 T 5 -153.7085518 -0.114584E-01 0.164E-01 0.05 1.0 T 6 -153.7088630 -0.311266E-03 0.114E-01 0.04 1.0 T 7 -153.7090726 -0.209570E-03 0.556E-02 0.04 1.0 T 8 -153.7091273 -0.546809E-04 0.238E-02 0.03 1.0 T 9 -153.7091390 -0.117058E-04 0.613E-03 0.04 1.7 T 10 -153.7091392 -0.190760E-06 0.529E-03 0.04 2.0 T 11 -153.7091397 -0.497236E-06 0.240E-03 0.03 4.4 T 12 -153.7091396 0.245504E-07 0.272E-03 0.04 3.9 T 13 -153.7091398 -0.148233E-06 0.795E-04 0.03 13.3 T 14 -153.7091398 -0.132023E-07 0.554E-05 0.03 191.5 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.038 sec * total energy : -151.8806207 Eh change -0.5707120E-03 Eh gradient norm : 0.0088574 Eh/α predicted -0.4868359E-03 ( -14.70%) displ. norm : 0.4507774 α lambda -0.6413921E-03 maximum displ.: 0.1770750 α in ANC's #12, #13, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -153.7101112 -0.153710E+03 0.300E-01 0.02 0.0 T 2 -153.6746937 0.354175E-01 0.157E+00 0.35 1.0 T 3 -153.7007205 -0.260268E-01 0.706E-01 0.12 1.0 T 4 -153.7047334 -0.401288E-02 0.581E-01 0.02 1.0 T 5 -153.7074320 -0.269866E-02 0.447E-01 0.01 1.0 T 6 -153.7101113 -0.267926E-02 0.302E-01 0.06 1.0 T 7 -153.7118432 -0.173193E-02 0.942E-02 0.04 1.0 T 8 -153.7120556 -0.212408E-03 0.115E-02 0.04 1.0 T 9 -153.7120340 0.215888E-04 0.337E-02 0.04 1.0 T 10 -153.7120551 -0.210754E-04 0.123E-02 0.04 1.0 T 11 -153.7120588 -0.370507E-05 0.118E-03 0.04 9.0 T 12 -153.7120588 0.667964E-08 0.132E-03 0.04 8.0 T 13 -153.7120588 0.441355E-07 0.188E-03 0.04 5.6 T 14 -153.7120588 -0.520157E-07 0.102E-03 0.04 10.4 T 15 -153.7120588 -0.178986E-07 0.454E-04 0.04 23.3 T 16 -153.7120588 -0.484076E-08 0.118E-04 0.04 90.2 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.038 sec * total energy : -151.8810869 Eh change -0.4661777E-03 Eh gradient norm : 0.0089607 Eh/α predicted -0.3858802E-03 ( -17.22%) displ. norm : 0.4386556 α lambda -0.6153731E-03 maximum displ.: 0.1801057 α in ANC's #12, #9, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -153.7153237 -0.153715E+03 0.223E-01 0.03 0.0 T 2 -153.6859012 0.294225E-01 0.137E+00 0.25 1.0 T 3 -153.7131536 -0.272524E-01 0.371E-01 0.07 1.0 T 4 -153.6955247 0.176288E-01 0.973E-01 0.05 1.0 T 5 -153.7161882 -0.206634E-01 0.511E-02 0.04 1.0 T 6 -153.7157524 0.435771E-03 0.149E-01 0.05 1.0 T 7 -153.7162140 -0.461611E-03 0.247E-02 0.04 1.0 T 8 -153.7162183 -0.429977E-05 0.208E-02 0.04 1.0 T 9 -153.7162255 -0.717901E-05 0.112E-02 0.04 1.0 T 10 -153.7162278 -0.229449E-05 0.427E-03 0.04 2.5 T 11 -153.7162281 -0.262604E-06 0.285E-03 0.04 3.7 T 12 -153.7162282 -0.163896E-06 0.354E-04 0.04 29.9 T 13 -153.7162282 0.337261E-07 0.132E-03 0.04 8.0 T 14 -153.7162282 -0.321996E-07 0.414E-04 0.04 25.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.039 sec * total energy : -151.8815265 Eh change -0.4396589E-03 Eh gradient norm : 0.0088317 Eh/α predicted -0.3668936E-03 ( -16.55%) displ. norm : 0.3820613 α lambda -0.4959606E-03 maximum displ.: 0.1509708 α in ANC's #12, #6, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -153.7138458 -0.153714E+03 0.325E-01 0.04 0.0 T 2 -153.6728393 0.410065E-01 0.170E+00 0.37 1.0 T 3 -153.7017415 -0.289022E-01 0.800E-01 0.13 1.0 T 4 -153.7158992 -0.141577E-01 0.142E-01 0.04 1.0 T 5 -153.7028075 0.130917E-01 0.770E-01 0.05 1.0 T 6 -153.7155151 -0.127076E-01 0.202E-01 0.06 1.0 T 7 -153.7158210 -0.305907E-03 0.134E-01 0.05 1.0 T 8 -153.7162501 -0.429055E-03 0.168E-02 0.05 1.0 T 9 -153.7162458 0.426814E-05 0.231E-02 0.05 1.0 T 10 -153.7162560 -0.101864E-04 0.841E-03 0.05 1.3 T 11 -153.7162568 -0.874677E-06 0.546E-03 0.05 1.9 T 12 -153.7162574 -0.506106E-06 0.218E-03 0.05 4.9 T 13 -153.7162575 -0.975467E-07 0.650E-04 0.05 16.3 T 14 -153.7162574 0.125081E-07 0.937E-04 0.05 11.3 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.038 sec * total energy : -151.8818465 Eh change -0.3200072E-03 Eh gradient norm : 0.0064916 Eh/α predicted -0.2841803E-03 ( -11.20%) displ. norm : 0.2198936 α lambda -0.2836174E-03 maximum displ.: 0.0909086 α in ANC's #6, #12, #20, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -153.7169614 -0.153717E+03 0.103E-01 0.04 0.0 T 2 -153.6972045 0.197570E-01 0.103E+00 0.15 1.0 T 3 -153.7155607 -0.183563E-01 0.266E-01 0.06 1.0 T 4 -153.7120566 0.350413E-02 0.476E-01 0.04 1.0 T 5 -153.7172191 -0.516250E-02 0.310E-02 0.05 1.0 T 6 -153.7167311 0.488042E-03 0.148E-01 0.05 1.0 T 7 -153.7172270 -0.495977E-03 0.113E-02 0.05 1.0 T 8 -153.7172288 -0.172981E-05 0.414E-03 0.05 2.6 T 9 -153.7172273 0.141854E-05 0.969E-03 0.05 1.1 T 10 -153.7172294 -0.201315E-05 0.533E-04 0.05 19.9 T 11 -153.7172294 0.179762E-08 0.437E-04 0.05 24.3 T 12 -153.7172294 -0.150820E-08 0.315E-04 0.05 33.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.038 sec * total energy : -151.8820204 Eh change -0.1738497E-03 Eh gradient norm : 0.0060021 Eh/α predicted -0.1486766E-03 ( -14.48%) displ. norm : 0.2197174 α lambda -0.1438985E-03 maximum displ.: 0.0963429 α in ANC's #6, #12, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -153.7118454 -0.153712E+03 0.297E-01 0.04 0.0 T 2 -153.6710717 0.407737E-01 0.168E+00 0.34 1.0 T 3 -153.7005212 -0.294495E-01 0.772E-01 0.12 1.0 T 4 -153.7139048 -0.133836E-01 0.474E-02 0.04 1.0 T 5 -153.7120479 0.185693E-02 0.288E-01 0.04 1.0 T 6 -153.7136540 -0.160616E-02 0.118E-01 0.05 1.0 T 7 -153.7138673 -0.213309E-03 0.504E-02 0.05 1.0 T 8 -153.7139219 -0.545211E-04 0.278E-02 0.05 1.0 T 9 -153.7139363 -0.144428E-04 0.805E-03 0.05 1.3 T 10 -153.7139373 -0.993698E-06 0.323E-03 0.05 3.3 T 11 -153.7139374 -0.156892E-06 0.192E-03 0.05 5.5 T 12 -153.7139375 -0.720342E-07 0.411E-04 0.05 25.8 T 13 -153.7139375 0.367203E-07 0.132E-03 0.05 8.0 T 14 -153.7139375 -0.362350E-07 0.442E-04 0.05 24.0 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.038 sec * total energy : -151.8821048 Eh change -0.8440659E-04 Eh gradient norm : 0.0037213 Eh/α predicted -0.7542497E-04 ( -10.64%) displ. norm : 0.1362617 α lambda -0.1036370E-03 maximum displ.: 0.0533537 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -153.7142268 -0.153714E+03 0.842E-02 0.05 0.0 T 2 -153.6906419 0.235849E-01 0.113E+00 0.07 1.0 T 3 -153.7142915 -0.236496E-01 0.502E-02 0.05 1.0 T 4 -153.7142872 0.435006E-05 0.497E-02 0.04 1.0 T 5 -153.7143340 -0.468423E-04 0.234E-02 0.05 1.0 T 6 -153.7143372 -0.320548E-05 0.199E-02 0.04 1.0 T 7 -153.7143472 -0.999622E-05 0.150E-03 0.04 7.0 T 8 -153.7143472 -0.202789E-09 0.112E-03 0.04 9.5 T 9 -153.7143472 -0.176921E-07 0.785E-04 0.04 13.5 T 10 -153.7143472 -0.240917E-08 0.711E-04 0.04 14.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.039 sec * total energy : -151.8821622 Eh change -0.5741968E-04 Eh gradient norm : 0.0044185 Eh/α predicted -0.5278109E-04 ( -8.08%) displ. norm : 0.1237455 α lambda -0.7096739E-04 maximum displ.: 0.0456774 α in ANC's #6, #1, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -153.7146648 -0.153715E+03 0.582E-02 0.04 0.0 T 2 -153.7043266 0.103382E-01 0.734E-01 0.10 1.0 T 3 -153.7143554 -0.100288E-01 0.131E-01 0.05 1.0 T 4 -153.7146243 -0.268859E-03 0.750E-02 0.04 1.0 T 5 -153.7147180 -0.937870E-04 0.388E-02 0.04 1.0 T 6 -153.7147147 0.329831E-05 0.403E-02 0.05 1.0 T 7 -153.7147498 -0.350725E-04 0.629E-03 0.05 1.7 T 8 -153.7147506 -0.797939E-06 0.726E-04 0.04 14.6 T 9 -153.7147506 0.393103E-07 0.145E-03 0.04 7.3 T 10 -153.7147506 0.140314E-07 0.166E-03 0.04 6.4 T 11 -153.7147506 -0.550558E-07 0.490E-04 0.04 21.6 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.038 sec * total energy : -151.8822170 Eh change -0.5476203E-04 Eh gradient norm : 0.0031721 Eh/α predicted -0.3603197E-04 ( -34.20%) displ. norm : 0.2341825 α lambda -0.1105686E-03 maximum displ.: 0.0834803 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -153.7152931 -0.153715E+03 0.783E-02 0.04 0.0 T 2 -153.7006494 0.146437E-01 0.876E-01 0.12 1.0 T 3 -153.7146116 -0.139622E-01 0.189E-01 0.06 1.0 T 4 -153.7147095 -0.979474E-04 0.179E-01 0.04 1.0 T 5 -153.7154272 -0.717645E-03 0.201E-02 0.04 1.0 T 6 -153.7153488 0.783649E-04 0.626E-02 0.05 1.0 T 7 -153.7154358 -0.870386E-04 0.154E-03 0.04 6.9 T 8 -153.7154359 -0.249970E-07 0.143E-03 0.04 7.4 T 9 -153.7154359 0.398370E-08 0.131E-03 0.04 8.1 T 10 -153.7154358 0.923281E-07 0.244E-03 0.04 4.3 T 11 -153.7154359 -0.129695E-06 0.185E-04 0.04 57.4 T 12 -153.7154359 -0.451024E-09 0.629E-05 0.04 168.4 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.039 sec * total energy : -151.8822997 Eh change -0.8274219E-04 Eh gradient norm : 0.0038910 Eh/α predicted -0.5831973E-04 ( -29.52%) displ. norm : 0.3048111 α lambda -0.1075450E-03 maximum displ.: 0.1109443 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -153.7149424 -0.153715E+03 0.927E-02 0.04 0.0 T 2 -153.6982195 0.167229E-01 0.938E-01 0.13 1.0 T 3 -153.7143434 -0.161240E-01 0.183E-01 0.05 1.0 T 4 -153.7132404 0.110299E-02 0.287E-01 0.04 1.0 T 5 -153.7151087 -0.186825E-02 0.208E-02 0.04 1.0 T 6 -153.7150146 0.941004E-04 0.672E-02 0.05 1.0 T 7 -153.7151146 -0.100048E-03 0.252E-03 0.04 4.2 T 8 -153.7151147 -0.114601E-06 0.128E-03 0.04 8.3 T 9 -153.7151148 -0.260379E-07 0.587E-04 0.04 18.1 T 10 -153.7151147 0.117875E-06 0.232E-03 0.04 4.6 T 11 -153.7151148 -0.117590E-06 0.337E-04 0.04 31.4 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -151.8823811 Eh change -0.8139538E-04 Eh gradient norm : 0.0044671 Eh/α predicted -0.5877240E-04 ( -27.79%) displ. norm : 0.3358011 α lambda -0.1026246E-03 maximum displ.: 0.1262771 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -153.7145214 -0.153715E+03 0.119E-01 0.04 0.0 T 2 -153.6916143 0.229071E-01 0.111E+00 0.16 1.0 T 3 -153.7134436 -0.218293E-01 0.243E-01 0.06 1.0 T 4 -153.7078970 0.554656E-02 0.550E-01 0.04 1.0 T 5 -153.7148169 -0.691987E-02 0.196E-02 0.04 1.0 T 6 -153.7144712 0.345748E-03 0.126E-01 0.05 1.0 T 7 -153.7148249 -0.353792E-03 0.832E-03 0.04 1.3 T 8 -153.7148262 -0.121463E-05 0.145E-03 0.04 7.3 T 9 -153.7148261 0.643416E-07 0.254E-03 0.04 4.2 T 10 -153.7148260 0.592521E-07 0.262E-03 0.04 4.1 T 11 -153.7148262 -0.115357E-06 0.158E-03 0.04 6.7 T 12 -153.7148262 -0.310864E-07 0.118E-03 0.04 9.0 T 13 -153.7148262 -0.255717E-07 0.501E-04 0.04 21.2 T 14 -153.7148262 -0.457428E-08 0.218E-04 0.04 48.7 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.039 sec * total energy : -151.8824565 Eh change -0.7540718E-04 Eh gradient norm : 0.0036983 Eh/α predicted -0.5710214E-04 ( -24.27%) displ. norm : 0.3006483 α lambda -0.8011905E-04 maximum displ.: 0.1196678 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -153.7143062 -0.153714E+03 0.831E-02 0.04 0.0 T 2 -153.7014980 0.128082E-01 0.815E-01 0.10 1.0 T 3 -153.7143301 -0.128321E-01 0.639E-02 0.04 1.0 T 4 -153.7136374 0.692650E-03 0.183E-01 0.04 1.0 T 5 -153.7144069 -0.769459E-03 0.185E-02 0.04 1.0 T 6 -153.7143806 0.262644E-04 0.378E-02 0.04 1.0 T 7 -153.7144129 -0.322648E-04 0.425E-03 0.04 2.5 T 8 -153.7144133 -0.416811E-06 0.836E-04 0.04 12.7 T 9 -153.7144133 -0.106840E-08 0.775E-04 0.04 13.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.039 sec * total energy : -151.8825147 Eh change -0.5819074E-04 Eh gradient norm : 0.0032134 Eh/α predicted -0.4368304E-04 ( -24.93%) displ. norm : 0.2428347 α lambda -0.6805137E-04 maximum displ.: 0.1021038 α in ANC's #1, #5, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -153.7157177 -0.153716E+03 0.606E-02 0.04 0.0 T 2 -153.7086203 0.709741E-02 0.603E-01 0.08 1.0 T 3 -153.7157645 -0.714420E-02 0.236E-02 0.04 1.0 T 4 -153.7157318 0.327760E-04 0.440E-02 0.04 1.0 T 5 -153.7157653 -0.335030E-04 0.525E-03 0.04 2.0 T 6 -153.7157535 0.117992E-04 0.223E-02 0.04 1.0 T 7 -153.7157617 -0.820737E-05 0.139E-02 0.04 1.0 T 8 -153.7157662 -0.456479E-05 0.129E-03 0.04 8.2 T 9 -153.7157659 0.311037E-06 0.378E-03 0.04 2.8 T 10 -153.7157662 -0.265268E-06 0.182E-03 0.04 5.8 T 11 -153.7157663 -0.764111E-07 0.208E-04 0.04 51.0 T 12 -153.7157663 0.191113E-08 0.351E-04 0.04 30.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.038 sec * total energy : -151.8825616 Eh change -0.4688416E-04 Eh gradient norm : 0.0027823 Eh/α predicted -0.3603452E-04 ( -23.14%) displ. norm : 0.2767982 α lambda -0.5929173E-04 maximum displ.: 0.1164107 α in ANC's #1, #5, #11, ... * RMSD in coord.: 0.5292967 α energy gain -0.2250516E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0034481280283855E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010094 0.010214 0.010319 0.010412 0.010699 0.010814 0.010873 0.011476 0.011554 0.011677 0.011851 Highest eigenvalues 2.118839 2.123531 2.127199 2.166313 2.169086 2.176314 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -153.7149766 -0.153715E+03 0.546E-02 0.04 0.0 T 2 -153.7130205 0.195614E-02 0.328E-01 0.06 1.0 T 3 -153.7146803 -0.165984E-02 0.118E-01 0.04 1.0 T 4 -153.7143918 0.288539E-03 0.154E-01 0.05 1.0 T 5 -153.7149887 -0.596904E-03 0.105E-02 0.04 1.0 T 6 -153.7149929 -0.419875E-05 0.309E-03 0.04 3.4 T 7 -153.7149933 -0.441905E-06 0.155E-03 0.04 6.9 T 8 -153.7149934 -0.479452E-07 0.661E-04 0.04 16.0 T 9 -153.7149934 0.633756E-08 0.662E-04 0.04 16.0 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.038 sec * total energy : -151.8825991 Eh change -0.3749372E-04 Eh gradient norm : 0.0040789 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0302631 α lambda -0.1912554E-04 maximum displ.: 0.0092538 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -153.7161965 -0.153716E+03 0.320E-02 0.04 0.0 T 2 -153.7107828 0.541366E-02 0.518E-01 0.04 1.0 T 3 -153.7161950 -0.541224E-02 0.323E-02 0.04 1.0 T 4 -153.7161937 0.133639E-05 0.323E-02 0.04 1.0 T 5 -153.7162182 -0.245330E-04 0.100E-02 0.04 1.1 T 6 -153.7162203 -0.205643E-05 0.430E-03 0.04 2.5 T 7 -153.7162209 -0.559581E-06 0.709E-04 0.04 14.9 T 8 -153.7162208 0.282698E-07 0.137E-03 0.04 7.8 T 9 -153.7162209 -0.345625E-07 0.748E-04 0.04 14.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.039 sec * total energy : -151.8826217 Eh change -0.2259088E-04 Eh gradient norm : 0.0016376 Eh/α predicted -0.1502619E-04 ( -33.49%) displ. norm : 0.1054141 α lambda -0.2935455E-04 maximum displ.: 0.0366595 α in ANC's #9, #14, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -153.7174084 -0.153717E+03 0.974E-02 0.05 0.0 T 2 -153.6769381 0.404702E-01 0.144E+00 0.10 1.0 T 3 -153.7170007 -0.400626E-01 0.160E-01 0.03 1.0 T 4 -153.7169668 0.339129E-04 0.162E-01 0.05 1.0 T 5 -153.7176312 -0.664431E-03 0.202E-02 0.04 1.0 T 6 -153.7176417 -0.104331E-04 0.495E-03 0.04 2.1 T 7 -153.7176410 0.605517E-06 0.564E-03 0.04 1.9 T 8 -153.7176408 0.203948E-06 0.607E-03 0.04 1.7 T 9 -153.7176416 -0.721695E-06 0.313E-03 0.04 3.4 T 10 -153.7176418 -0.231493E-06 0.725E-04 0.04 14.6 T 11 -153.7176418 -0.127173E-07 0.120E-04 0.04 88.5 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.038 sec * total energy : -151.8826465 Eh change -0.2482061E-04 Eh gradient norm : 0.0034774 Eh/α predicted -0.1669119E-04 ( -32.75%) displ. norm : 0.0528740 α lambda -0.1769536E-04 maximum displ.: 0.0222484 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -153.7171637 -0.153717E+03 0.408E-02 0.04 0.0 T 2 -153.7076786 0.948507E-02 0.683E-01 0.04 1.0 T 3 -153.7171112 -0.943255E-02 0.612E-02 0.04 1.0 T 4 -153.7171665 -0.553204E-04 0.393E-02 0.04 1.0 T 5 -153.7172051 -0.385987E-04 0.470E-03 0.04 2.3 T 6 -153.7172022 0.293930E-05 0.117E-02 0.04 1.0 T 7 -153.7172055 -0.335204E-05 0.625E-04 0.04 17.0 T 8 -153.7172055 -0.682155E-08 0.281E-04 0.04 37.8 T 9 -153.7172055 -0.143518E-08 0.106E-04 0.04 100.3 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -151.8826596 Eh change -0.1310865E-04 Eh gradient norm : 0.0029891 Eh/α predicted -0.9056610E-05 ( -30.91%) displ. norm : 0.1426761 α lambda -0.4043427E-04 maximum displ.: 0.0597571 α in ANC's #9, #5, #14, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -153.7155020 -0.153716E+03 0.104E-01 0.05 0.0 T 2 -153.6708515 0.446505E-01 0.151E+00 0.11 1.0 T 3 -153.7148459 -0.439944E-01 0.192E-01 0.03 1.0 T 4 -153.7153472 -0.501324E-03 0.130E-01 0.05 1.0 T 5 -153.7157486 -0.401351E-03 0.301E-02 0.04 1.0 T 6 -153.7157683 -0.197706E-04 0.126E-02 0.04 1.0 T 7 -153.7157602 0.818558E-05 0.218E-02 0.04 1.0 T 8 -153.7157707 -0.105640E-04 0.665E-03 0.04 1.6 T 9 -153.7157718 -0.110303E-05 0.110E-03 0.04 9.7 T 10 -153.7157719 -0.271403E-07 0.399E-04 0.04 26.6 T 11 -153.7157719 0.156749E-08 0.467E-04 0.04 22.7 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.039 sec * total energy : -151.8826890 Eh change -0.2938598E-04 Eh gradient norm : 0.0017595 Eh/α predicted -0.2072610E-04 ( -29.47%) displ. norm : 0.2286823 α lambda -0.2620329E-04 maximum displ.: 0.0955886 α in ANC's #9, #5, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -153.7142713 -0.153714E+03 0.149E-01 0.05 0.0 T 2 -153.6489346 0.653367E-01 0.186E+00 0.16 1.0 T 3 -153.7119468 -0.630122E-01 0.341E-01 0.03 1.0 T 4 -153.7133278 -0.138102E-02 0.245E-01 0.06 1.0 T 5 -153.7147662 -0.143837E-02 0.531E-02 0.04 1.0 T 6 -153.7148298 -0.636811E-04 0.146E-02 0.04 1.0 T 7 -153.7147880 0.418684E-04 0.434E-02 0.04 1.0 T 8 -153.7148334 -0.454139E-04 0.454E-03 0.04 2.3 T 9 -153.7148338 -0.438929E-06 0.191E-03 0.04 5.5 T 10 -153.7148339 -0.465985E-07 0.150E-03 0.04 7.1 T 11 -153.7148339 -0.417839E-07 0.758E-04 0.04 14.0 T 12 -153.7148339 -0.119411E-07 0.174E-04 0.04 60.8 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.038 sec * total energy : -151.8827106 Eh change -0.2166142E-04 Eh gradient norm : 0.0023024 Eh/α predicted -0.1340740E-04 ( -38.10%) displ. norm : 0.0532286 α lambda -0.1141294E-04 maximum displ.: 0.0230345 α in ANC's #5, #1, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -153.7154921 -0.153715E+03 0.186E-02 0.04 0.0 T 2 -153.7136832 0.180884E-02 0.296E-01 0.03 1.0 T 3 -153.7154839 -0.180065E-02 0.256E-02 0.04 1.0 T 4 -153.7154832 0.637961E-06 0.258E-02 0.04 1.0 T 5 -153.7155001 -0.168470E-04 0.232E-03 0.04 4.6 T 6 -153.7154993 0.767478E-06 0.586E-03 0.04 1.8 T 7 -153.7155001 -0.746232E-06 0.202E-03 0.04 5.3 T 8 -153.7155002 -0.880050E-07 0.926E-04 0.04 11.4 T 9 -153.7155002 -0.208268E-07 0.187E-04 0.04 56.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -151.8827207 Eh change -0.1009157E-04 Eh gradient norm : 0.0015781 Eh/α predicted -0.5732241E-05 ( -43.20%) displ. norm : 0.2055375 α lambda -0.2969251E-04 maximum displ.: 0.0931744 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -153.7177762 -0.153718E+03 0.405E-02 0.04 0.0 T 2 -153.7118376 0.593857E-02 0.537E-01 0.03 1.0 T 3 -153.7177789 -0.594129E-02 0.335E-02 0.04 1.0 T 4 -153.7177264 0.524879E-04 0.561E-02 0.04 1.0 T 5 -153.7177972 -0.707488E-04 0.184E-02 0.04 1.0 T 6 -153.7178048 -0.763634E-05 0.420E-03 0.04 2.5 T 7 -153.7178039 0.958012E-06 0.749E-03 0.04 1.4 T 8 -153.7178052 -0.128566E-05 0.167E-03 0.04 6.4 T 9 -153.7178052 -0.684555E-07 0.246E-04 0.04 43.1 T 10 -153.7178052 0.636248E-08 0.537E-04 0.04 19.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.039 sec * total energy : -151.8827454 Eh change -0.2470148E-04 Eh gradient norm : 0.0021410 Eh/α predicted -0.1512641E-04 ( -38.76%) displ. norm : 0.0735157 α lambda -0.9894440E-05 maximum displ.: 0.0345621 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -153.7174267 -0.153717E+03 0.165E-02 0.04 0.0 T 2 -153.7164949 0.931790E-03 0.214E-01 0.03 1.0 T 3 -153.7174307 -0.935834E-03 0.736E-03 0.04 1.4 T 4 -153.7174299 0.855633E-06 0.865E-03 0.04 1.2 T 5 -153.7174309 -0.100310E-05 0.280E-03 0.04 3.8 T 6 -153.7174308 0.667600E-07 0.286E-03 0.04 3.7 T 7 -153.7174309 -0.124648E-06 0.158E-03 0.04 6.7 T 8 -153.7174310 -0.517596E-07 0.305E-04 0.04 34.8 T 9 -153.7174310 -0.222173E-09 0.321E-04 0.04 33.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.038 sec * total energy : -151.8827545 Eh change -0.9060482E-05 Eh gradient norm : 0.0018467 Eh/α predicted -0.4974427E-05 ( -45.10%) displ. norm : 0.2407201 α lambda -0.2761036E-04 maximum displ.: 0.1176582 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -153.7158691 -0.153716E+03 0.315E-02 0.04 0.0 T 2 -153.7158661 0.296849E-05 0.266E-02 0.04 1.0 T 3 -153.7156994 0.166727E-03 0.897E-02 0.03 1.0 T 4 -153.7158613 -0.161897E-03 0.320E-02 0.04 1.0 T 5 -153.7158095 0.517787E-04 0.528E-02 0.04 1.0 T 6 -153.7158706 -0.610601E-04 0.887E-03 0.04 1.2 T 7 -153.7158721 -0.153834E-05 0.286E-03 0.04 3.7 T 8 -153.7158723 -0.128324E-06 0.131E-03 0.04 8.1 T 9 -153.7158722 0.265891E-07 0.172E-03 0.04 6.1 T 10 -153.7158723 -0.575423E-07 0.780E-04 0.04 13.6 T 11 -153.7158723 -0.161966E-07 0.109E-04 0.04 97.0 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -151.8827842 Eh change -0.2971669E-04 Eh gradient norm : 0.0009735 Eh/α predicted -0.1416133E-04 ( -52.35%) displ. norm : 0.2221586 α lambda -0.1627680E-04 maximum displ.: 0.1113951 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -153.7155932 -0.153716E+03 0.308E-02 0.04 0.0 T 2 -153.7153655 0.227652E-03 0.116E-01 0.03 1.0 T 3 -153.7153790 -0.134929E-04 0.997E-02 0.04 1.0 T 4 -153.7155059 -0.126870E-03 0.627E-02 0.04 1.0 T 5 -153.7155688 -0.629454E-04 0.343E-02 0.04 1.0 T 6 -153.7155960 -0.272098E-04 0.298E-03 0.04 3.6 T 7 -153.7155957 0.304445E-06 0.466E-03 0.04 2.3 T 8 -153.7155962 -0.452335E-06 0.901E-04 0.04 11.8 T 9 -153.7155962 0.356290E-07 0.156E-03 0.04 6.8 T 10 -153.7155962 -0.513931E-07 0.520E-04 0.04 20.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.038 sec * total energy : -151.8828034 Eh change -0.1914919E-04 Eh gradient norm : 0.0014113 Eh/α predicted -0.8321001E-05 ( -56.55%) displ. norm : 0.2375742 α lambda -0.1645722E-04 maximum displ.: 0.1212820 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -153.7158918 -0.153716E+03 0.330E-02 0.04 0.0 T 2 -153.7155089 0.382903E-03 0.145E-01 0.03 1.0 T 3 -153.7157435 -0.234542E-03 0.839E-02 0.04 1.0 T 4 -153.7157876 -0.441211E-04 0.683E-02 0.03 1.0 T 5 -153.7158833 -0.957660E-04 0.221E-02 0.04 1.0 T 6 -153.7158951 -0.117391E-04 0.175E-03 0.04 6.0 T 7 -153.7158949 0.165381E-06 0.332E-03 0.04 3.2 T 8 -153.7158951 -0.221665E-06 0.611E-04 0.04 17.3 T 9 -153.7158951 0.415783E-07 0.149E-03 0.04 7.1 T 10 -153.7158952 -0.519169E-07 0.990E-05 0.04 107.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.039 sec * total energy : -151.8828234 Eh change -0.1999475E-04 Eh gradient norm : 0.0013688 Eh/α predicted -0.8436275E-05 ( -57.81%) displ. norm : 0.2978596 α lambda -0.2076598E-04 maximum displ.: 0.1545690 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -153.7164153 -0.153716E+03 0.391E-02 0.04 0.0 T 2 -153.7162787 0.136527E-03 0.776E-02 0.04 1.0 T 3 -153.7162535 0.252085E-04 0.982E-02 0.03 1.0 T 4 -153.7161160 0.137583E-03 0.110E-01 0.03 1.0 T 5 -153.7164032 -0.287232E-03 0.241E-02 0.04 1.0 T 6 -153.7164165 -0.133648E-04 0.754E-03 0.04 1.4 T 7 -153.7164179 -0.134530E-05 0.840E-04 0.04 12.6 T 8 -153.7164179 -0.135692E-07 0.598E-04 0.04 17.7 T 9 -153.7164178 0.972809E-07 0.211E-03 0.04 5.0 T 10 -153.7164179 -0.104839E-06 0.776E-05 0.04 136.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.038 sec * total energy : -151.8828467 Eh change -0.2330979E-04 Eh gradient norm : 0.0013253 Eh/α predicted -0.1079446E-04 ( -53.69%) displ. norm : 0.3173577 α lambda -0.2135631E-04 maximum displ.: 0.1662079 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -153.7167412 -0.153717E+03 0.423E-02 0.04 0.0 T 2 -153.7166886 0.525844E-04 0.544E-02 0.04 1.0 T 3 -153.7159317 0.756942E-03 0.201E-01 0.03 1.0 T 4 -153.7166768 -0.745109E-03 0.576E-02 0.03 1.0 T 5 -153.7167347 -0.579573E-04 0.180E-02 0.04 1.0 T 6 -153.7167418 -0.704709E-05 0.711E-03 0.04 1.5 T 7 -153.7167429 -0.112408E-05 0.202E-03 0.04 5.3 T 8 -153.7167428 0.159886E-06 0.306E-03 0.04 3.5 T 9 -153.7167429 -0.162272E-06 0.166E-03 0.04 6.4 T 10 -153.7167430 -0.496315E-07 0.108E-03 0.04 9.8 T 11 -153.7167430 -0.279399E-07 0.273E-04 0.04 38.9 T 12 -153.7167430 -0.110859E-08 0.171E-04 0.04 62.0 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.039 sec * total energy : -151.8828697 Eh change -0.2303463E-04 Eh gradient norm : 0.0010851 Eh/α predicted -0.1115700E-04 ( -51.56%) displ. norm : 0.3033622 α lambda -0.1887130E-04 maximum displ.: 0.1604282 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -153.7170323 -0.153717E+03 0.419E-02 0.04 0.0 T 2 -153.7167081 0.324223E-03 0.127E-01 0.04 1.0 T 3 -153.7169189 -0.210808E-03 0.805E-02 0.03 1.0 T 4 -153.7170166 -0.976718E-04 0.403E-02 0.04 1.0 T 5 -153.7170293 -0.126870E-04 0.152E-02 0.04 1.0 T 6 -153.7170343 -0.497189E-05 0.667E-03 0.04 1.6 T 7 -153.7170353 -0.991599E-06 0.165E-03 0.04 6.4 T 8 -153.7170350 0.286191E-06 0.364E-03 0.04 2.9 T 9 -153.7170352 -0.204057E-06 0.228E-03 0.04 4.6 T 10 -153.7170353 -0.118332E-06 0.940E-04 0.04 11.3 T 11 -153.7170353 -0.207904E-07 0.249E-04 0.04 42.6 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -151.8828905 Eh change -0.2078460E-04 Eh gradient norm : 0.0009449 Eh/α predicted -0.9822426E-05 ( -52.74%) displ. norm : 0.2560646 α lambda -0.1471415E-04 maximum displ.: 0.1362870 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -153.7172969 -0.153717E+03 0.348E-02 0.04 0.0 T 2 -153.7171769 0.119968E-03 0.814E-02 0.03 1.0 T 3 -153.7171245 0.524134E-04 0.927E-02 0.04 1.0 T 4 -153.7172745 -0.149965E-03 0.397E-02 0.04 1.0 T 5 -153.7172981 -0.235966E-04 0.430E-03 0.04 2.5 T 6 -153.7172970 0.110227E-05 0.874E-03 0.04 1.2 T 7 -153.7172987 -0.172661E-05 0.119E-03 0.04 8.9 T 8 -153.7172986 0.363619E-07 0.168E-03 0.04 6.3 T 9 -153.7172986 0.942221E-07 0.251E-03 0.04 4.2 T 10 -153.7172987 -0.145304E-06 0.850E-04 0.04 12.5 T 11 -153.7172987 -0.162493E-07 0.281E-04 0.04 37.7 T SCC iter. ... 0 min, 0.116 sec gradient ... 0 min, 0.038 sec * total energy : -151.8829053 Eh change -0.1477533E-04 Eh gradient norm : 0.0008847 Eh/α predicted -0.7573490E-05 ( -48.74%) displ. norm : 0.1858590 α lambda -0.9369600E-05 maximum displ.: 0.0993026 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -153.7171234 -0.153717E+03 0.249E-02 0.04 0.0 T 2 -153.7171126 0.107801E-04 0.261E-02 0.04 1.0 T 3 -153.7167398 0.372784E-03 0.136E-01 0.04 1.0 T 4 -153.7171024 -0.362558E-03 0.315E-02 0.04 1.0 T 5 -153.7171231 -0.207268E-04 0.660E-03 0.04 1.6 T 6 -153.7171242 -0.108496E-05 0.105E-03 0.04 10.1 T 7 -153.7171242 -0.107136E-07 0.550E-04 0.04 19.3 T 8 -153.7171242 -0.146088E-09 0.358E-04 0.04 29.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.038 sec * total energy : -151.8829138 Eh change -0.8557404E-05 Eh gradient norm : 0.0006910 Eh/α predicted -0.4760482E-05 ( -44.37%) displ. norm : 0.0872442 α lambda -0.4484441E-05 maximum displ.: 0.0469125 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -153.7172823 -0.153717E+03 0.168E-02 0.04 0.0 T 2 -153.7164509 0.831402E-03 0.201E-01 0.03 1.0 T 3 -153.7172861 -0.835118E-03 0.673E-03 0.04 1.6 T 4 -153.7172859 0.166100E-06 0.723E-03 0.04 1.5 T 5 -153.7172858 0.704681E-07 0.418E-03 0.04 2.5 T 6 -153.7172862 -0.338833E-06 0.976E-04 0.04 10.9 T 7 -153.7172861 0.323045E-07 0.141E-03 0.04 7.5 T 8 -153.7172862 -0.461274E-07 0.375E-04 0.04 28.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.039 sec * total energy : -151.8829188 Eh change -0.4994974E-05 Eh gradient norm : 0.0004771 Eh/α predicted -0.2254555E-05 ( -54.86%) displ. norm : 0.0849868 α lambda -0.4563514E-05 maximum displ.: 0.0452248 α in ANC's #1, #3, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 38 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0228624 Eh -14.3464 kcal/mol total RMSD : 0.6929461 a0 0.3667 Å total power (kW/mol): -1.5796105 (step) -8.6194 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.964 sec optimizer setup ... 0 min, 0.001 sec ( 0.016%) model hessian ... 0 min, 0.233 sec ( 3.351%) ANC generation ... 0 min, 0.016 sec ( 0.235%) coordinate transformation ... 0 min, 0.003 sec ( 0.037%) single point calculation ... 0 min, 6.667 sec ( 95.735%) optimization log ... 0 min, 0.017 sec ( 0.246%) hessian update ... 0 min, 0.002 sec ( 0.036%) rational function ... 0 min, 0.013 sec ( 0.189%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -2.23187321342535 0.88490823711091 5.73445798803434 Mo -3.53907694217915 2.30548346226004 5.71113326796247 N -4.85775068848466 2.28931087617690 7.13290378413495 C -4.48462909583749 2.65953666687400 8.48543235104002 C -3.04826030663083 2.20258096768066 8.75200881308094 N -2.20640114553813 2.67765099204686 7.65015103281437 C -0.97518987527602 1.89666610496916 7.51074316002758 C -1.28463933497103 0.59538927382004 6.78555912112937 C -1.86924500171250 4.09791056245349 7.80110121004485 C -1.92473340704162 4.70588987002720 6.39407915016759 N -3.13949503062294 4.18780472983715 5.81713499267245 H -0.35676288150627 0.16871382315758 6.37796057140126 H -1.72335929981357 -0.14737988694874 7.47185348017199 H -0.28039065929329 2.47510168732998 6.89429915680282 H -0.51439501760410 1.70425971419868 8.48811079926361 H -1.91622504497251 5.80080891577949 6.43905464839646 H -1.06008163666095 4.38528436678068 5.79741827321928 H -2.62500941736619 4.59012688815685 8.41614931454564 H -0.89039950579555 4.23111250644351 8.27235359700660 H -5.14707937624216 2.19293531705827 9.22287083717613 H -4.57288438257387 3.75179642713597 8.59742212408664 H -3.04815006973962 1.11039467151582 8.74480253024690 H -2.67774291533046 2.56679159508830 9.71956334537452 C -3.56186610408415 -5.27165024041975 0.64453791439229 C -3.00076315812921 -4.13293318305549 1.45308663473887 O -1.81037238858416 -4.05065207358087 1.69493542199289 C -3.95957453119746 -3.10913195441032 1.94035953941021 C -5.28885518057005 -3.03952412329720 1.50086392840411 C -6.11403299306106 -2.03481792631863 1.98741179377768 C -5.63371852638042 -1.13637889679426 2.90771163672475 F -6.47604695220124 -0.15907293724683 3.33677225794057 C -4.30877520814675 -1.17991573279888 3.41106969370175 C -3.83609789037197 -0.25875666935632 4.39282506127000 O -4.60195366982227 0.57072891341961 4.98470272098742 C -2.39074419023058 -0.23774659922083 4.83211199768307 C -3.49316100411627 -2.19306975705531 2.86799240034784 C -4.51751198136521 11.11092430472257 0.77484335705514 C -3.87357542414559 9.82618366684251 1.22460368364968 O -2.87385572754548 9.38976830066053 0.67795211832084 C -4.50522018933065 9.11261200570913 2.35982088608982 C -5.63502508418753 9.59444628457265 3.04182821082151 C -6.16641228168521 8.86213810905251 4.08864549103050 C -5.58596036842047 7.67048095151376 4.47003174694935 F -6.17403745404536 6.99114837939940 5.49012175749480 C -4.44757641194531 7.15003510101085 3.82482672101315 C -3.75875800648717 5.90723725393849 4.15972542025322 O -2.91550116508458 5.41405893890837 3.40692045904992 C -4.10225167556130 5.19994000149616 5.47604112131022 C -3.94612377907928 7.90873371357384 2.76079874561450 C -6.26378396131338 -5.56143766399684 4.17717433890689 C -5.52432497272953 -4.43480188725473 4.84450167659765 O -4.31994788651519 -4.47108926785237 5.01422190848931 C -6.32569172344222 -3.26476011763666 5.28644622027873 C -7.68413247533163 -3.11082931110266 4.99993956649356 C -8.35527178946322 -1.97862430004748 5.42772009653827 C -7.67356812732168 -0.98760630601571 6.10600886018526 F -8.38520425586958 0.08687771390220 6.52069917727442 C -6.31083902569858 -1.09048756326437 6.40081754388467 C -5.47622090639333 -0.04427473192962 7.01661239080414 O -4.40419252850758 -0.32289042451448 7.54778678828210 C -5.99082104684228 1.40027522353237 7.03675047596253 C -5.67087616863998 -2.26233493320322 5.99198585863833 H -2.77404261486403 -5.99409576182075 0.44587500388106 H -4.37467716415709 -5.75063584099007 1.18297195922157 H -3.94343420771441 -4.89282885661344 -0.30132892101528 H -5.67544269960306 -3.73421818415014 0.77593278433782 H -7.13477091791357 -1.94032508894352 1.64996684466577 H -1.71661743308009 -0.14186092907561 3.96389568173175 H -2.15313070667084 -1.18564567560028 5.34018729494615 H -2.46865419749914 -2.28748362872779 3.18992777602265 H -4.51340405182748 11.83290415405681 1.58822086125956 H -5.54654653383573 10.92681355334964 0.47509388292014 H -3.96127089813348 11.51407792642053 -0.06785943244792 H -6.09948601432210 10.52391931648418 2.76223985076358 H -7.04085279075755 9.20593296791648 4.61946429138446 H -4.17890181026095 5.94893699852639 6.27758433825113 H -5.08741024204222 4.72503215248148 5.35557182194382 H -3.07725699527934 7.53424339276183 2.23786452820721 H -7.05414169504839 -5.92803993580005 4.82740599243987 H -5.56802381488630 -6.36778646993260 3.95944067971604 H -6.70890633344626 -5.20585505985443 3.25133627018000 H -8.22523553739288 -3.86155966207027 4.44950472292962 H -9.40781348391770 -1.84571663506221 5.23102187716365 H -6.68274330246053 1.51573724976159 7.88280956813931 H -6.54257451119855 1.60398826825879 6.11276325375911 H -4.62216225419975 -2.38196830512594 6.22069515263842 N -3.89225038355550 2.67533914965708 3.84908310876212 H -4.37736530116584 2.11455133310788 3.15732019658741 H -3.56051964231260 3.52304154016230 3.40554044043571 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9306 N1-C8=1.4443 N1-C35=1.4491 Mo2-N1=1.9306 Mo2-N3=1.9392 Mo2-N6=2.3821 Mo2-N11=1.9272 Mo2-O34=2.1603 Mo2-N87=1.9310 N3-Mo2=1.9392 N3-C4=1.4511 N3-C61=1.4434 C4-N3=1.4511 C4-C5=1.5307 C4-H20=1.0956 C4-H21=1.1015 C5-C4=1.5307 C5-N6=1.4658 C5-H22=1.0922 C5-H23=1.0982 N6-Mo2=2.3821 N6-C5=1.4658 N6-C7=1.4647 N6-C9=1.4675 C7-N6=1.4647 C7-C8=1.5215 C7-H14=1.0942 C7-H15=1.0975 C8-N1=1.4443 C8-C7=1.5215 C8-H12=1.0996 C8-H13=1.1024 C9-N6=1.4675 C9-C10=1.5338 C9-H18=1.0917 C9-H19=1.0945 C10-C9=1.5338 C10-N11=1.4412 C10-H16=1.0959 C10-H17=1.0984 N11-Mo2=1.9272 N11-C10=1.4412 N11-C48=1.4379 H12-C8=1.0996 H13-C8=1.1024 H14-C7=1.0942 H15-C7=1.0975 H16-C10=1.0959 H17-C10=1.0984 H18-C9=1.0917 H19-C9=1.0945 H20-C4=1.0956 H21-C4=1.1015 H22-C5=1.0922 H23-C5=1.0982 C24-C25=1.5051 C24-H63=1.0872 C24-H64=1.0863 C24-H65=1.0880 C25-C24=1.5051 C25-O26=1.2175 C25-C27=1.4849 O26-C25=1.2175 C27-C25=1.4849 C27-C28=1.4018 C27-C36=1.3846 C28-C27=1.4018 C28-C29=1.3882 C28-H66=1.0759 C29-C28=1.3882 C29-C30=1.3729 C29-H67=1.0792 C30-C29=1.3729 C30-F31=1.3597 C30-C32=1.4180 F31-C30=1.3597 C32-C30=1.4180 C32-C33=1.4268 C32-C36=1.4095 C33-C32=1.4268 C33-O34=1.2747 C33-C35=1.5108 O34-Mo2=2.1603 O34-C33=1.2747 C35-N1=1.4491 C35-C33=1.5108 C35-H68=1.1034 C35-H69=1.1014 C36-C27=1.3846 C36-C32=1.4095 C36-H70=1.0780 C37-C38=1.5058 C37-H71=1.0876 C37-H72=1.0875 C37-H73=1.0872 C38-C37=1.5058 C38-O39=1.2201 C38-C40=1.4822 O39-C38=1.2201 C40-C38=1.4822 C40-C41=1.4049 C40-C49=1.3866 C41-C40=1.4049 C41-C42=1.3836 C41-H74=1.0760 C42-C41=1.3836 C42-C43=1.3793 C42-H75=1.0792 C43-C42=1.3793 C43-F44=1.3594 C43-C45=1.4082 F44-C43=1.3594 C45-C43=1.4082 C45-C46=1.4599 C45-C49=1.3997 C46-C45=1.4599 C46-O47=1.2333 C46-C48=1.5333 O47-C46=1.2333 C48-N11=1.4379 C48-C46=1.5333 C48-H76=1.0997 C48-H77=1.1003 C49-C40=1.3866 C49-C45=1.3997 C49-H78=1.0810 C50-C51=1.5038 C50-H79=1.0871 C50-H80=1.0871 C50-H81=1.0871 C51-C50=1.5038 C51-O52=1.2168 C51-C53=1.4854 O52-C51=1.2168 C53-C51=1.4854 C53-C54=1.3968 C53-C62=1.3898 C54-C53=1.3968 C54-C55=1.3839 C54-H82=1.0767 C55-C54=1.3839 C55-C56=1.3809 C55-H83=1.0790 C56-C55=1.3809 C56-F57=1.3539 C56-C58=1.3980 F57-C56=1.3539 C58-C56=1.3980 C58-C59=1.4732 C58-C62=1.3964 C59-C58=1.4732 C59-O60=1.2284 C59-C61=1.5336 O60-C59=1.2284 C61-N3=1.4434 C61-C59=1.5336 C61-H84=1.0990 C61-H85=1.0953 C62-C53=1.3898 C62-C58=1.3964 C62-H86=1.0800 H63-C24=1.0872 H64-C24=1.0863 H65-C24=1.0880 H66-C28=1.0759 H67-C29=1.0792 H68-C35=1.1034 H69-C35=1.1014 H70-C36=1.0780 H71-C37=1.0876 H72-C37=1.0875 H73-C37=1.0872 H74-C41=1.0760 H75-C42=1.0792 H76-C48=1.0997 H77-C48=1.1003 H78-C49=1.0810 H79-C50=1.0871 H80-C50=1.0871 H81-C50=1.0871 H82-C54=1.0767 H83-C55=1.0790 H84-C61=1.0990 H85-C61=1.0953 H86-C62=1.0800 N87-Mo2=1.9310 N87-H88=1.0141 N87-H89=1.0126 H88-N87=1.0141 H89-N87=1.0126 C H Rav=1.0903 sigma=0.0085 Rmin=1.0759 Rmax=1.1034 36 C C Rav=1.4416 sigma=0.0571 Rmin=1.3729 Rmax=1.5338 33 N H Rav=1.0133 sigma=0.0007 Rmin=1.0126 Rmax=1.0141 2 N C Rav=1.4517 sigma=0.0108 Rmin=1.4379 Rmax=1.4675 9 O C Rav=1.2318 sigma=0.0201 Rmin=1.2168 Rmax=1.2747 6 F C Rav=1.3576 sigma=0.0027 Rmin=1.3539 Rmax=1.3597 3 Mo N Rav=2.0220 sigma=0.1801 Rmin=1.9272 Rmax=2.3821 5 Mo O Rav=2.1603 sigma=0.0000 Rmin=2.1603 Rmax=2.1603 1 selected bond angles (degree) -------------------- C8-N1-Mo2=126.90 C35-N1-Mo2=119.23 C35-N1-C8=111.70 N3-Mo2-N1=116.45 N6-Mo2-N1= 74.12 N6-Mo2-N3= 77.58 N11-Mo2-N1=125.28 N11-Mo2-N3= 96.25 N11-Mo2-N6= 71.74 O34-Mo2-N1= 75.30 O34-Mo2-N3= 84.56 O34-Mo2-N6=132.41 O34-Mo2-N11=154.80 N87-Mo2-N1=106.05 N87-Mo2-N3=125.75 N87-Mo2-N6=149.02 N87-Mo2-N11= 84.48 N87-Mo2-O34= 74.90 C4-N3-Mo2=120.42 C61-N3-Mo2=119.35 C61-N3-C4=114.90 C5-C4-N3=109.11 H20-C4-N3=111.30 H20-C4-C5=108.85 H21-C4-N3=109.10 H21-C4-C5=110.70 H21-C4-H20=107.78 N6-C5-C4=108.14 H22-C5-C4=107.31 H22-C5-N6=108.61 H23-C5-C4=111.78 H23-C5-N6=111.16 H23-C5-H22=109.72 C5-N6-Mo2=103.88 C7-N6-Mo2=108.03 C7-N6-C5=112.43 C9-N6-Mo2=111.31 C9-N6-C5=111.61 C9-N6-C7=109.43 C8-C7-N6=109.30 H14-C7-N6=107.79 H14-C7-C8=108.22 H15-C7-N6=111.20 H15-C7-C8=111.09 H15-C7-H14=109.13 C7-C8-N1=107.99 H12-C8-N1=111.19 H12-C8-C7=109.69 H13-C8-N1=109.10 H13-C8-C7=111.13 H13-C8-H12=107.77 C10-C9-N6=106.32 H18-C9-N6=109.59 H18-C9-C10=108.24 H19-C9-N6=111.56 H19-C9-C10=112.28 H19-C9-H18=108.77 N11-C10-C9=104.79 H16-C10-C9=110.98 H16-C10-N11=112.47 H17-C10-C9=110.74 H17-C10-N11=109.95 H17-C10-H16=107.93 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=299.88 N3-Mo2-N1-C35=101.67 N6-Mo2-N1-C8= 6.84 N6-Mo2-N1-C35=168.63 N11-Mo2-N1-C8= 59.94 N11-Mo2-N1-C35=221.73 O34-Mo2-N1-C8=223.76 O34-Mo2-N1-C35= 25.55 N87-Mo2-N1-C8=154.59 N87-Mo2-N1-C35=316.38 C4-N3-Mo2-N1= 73.20 C4-N3-Mo2-N6= 8.19 C4-N3-Mo2-N11=298.49 C4-N3-Mo2-O34=143.81 C4-N3-Mo2-N87=210.80 C61-N3-Mo2-N1=280.27 C61-N3-Mo2-N6=215.27 C61-N3-Mo2-N11=145.57 C61-N3-Mo2-O34=350.89 C61-N3-Mo2-N87= 57.88 C5-C4-N3-Mo2=325.78 C5-C4-N3-C61=119.84 H20-C4-N3-Mo2=205.65 H20-C4-N3-C61=359.71 H21-C4-N3-Mo2= 86.84 H21-C4-N3-C61=240.90 N6-C5-C4-N3= 50.41 N6-C5-C4-H20=172.05 N6-C5-C4-H21=290.34 H22-C5-C4-N3=293.43 H22-C5-C4-H20= 55.06 H22-C5-C4-H21=173.35 H23-C5-C4-N3=173.09 H23-C5-C4-H20=294.73 H23-C5-C4-H21= 53.02 C5-N6-Mo2-N1=257.19 C5-N6-Mo2-N3= 19.66 C5-N6-Mo2-N11=120.62 C5-N6-Mo2-O34=309.09 C5-N6-Mo2-N87=162.35 C7-N6-Mo2-N1= 16.78 C7-N6-Mo2-N3=139.25 C7-N6-Mo2-N11=240.20 C7-N6-Mo2-O34= 68.67 C7-N6-Mo2-N87=281.94 C9-N6-Mo2-N1=136.95 C9-N6-Mo2-N3=259.42 C9-N6-Mo2-N11= 0.37 C9-N6-Mo2-O34=188.84 C9-N6-Mo2-N87= 42.11 Mo2-N6-C5-C4=318.86 Mo2-N6-C5-H22= 75.00 Mo2-N6-C5-H23=195.81 C7-N6-C5-C4=202.31 C7-N6-C5-H22=318.45 C7-N6-C5-H23= 79.26 C9-N6-C5-C4= 78.90 C9-N6-C5-H22=195.04 C9-N6-C5-H23=315.85 C8-C7-N6-Mo2=325.28 C8-C7-N6-C5= 79.31 C8-C7-N6-C9=203.93 H14-C7-N6-Mo2= 82.68 H14-C7-N6-C5=196.72 H14-C7-N6-C9=321.34 H15-C7-N6-Mo2=202.27 H15-C7-N6-C5=316.30 H15-C7-N6-C9= 80.92 C7-C8-N1-Mo2=331.94 C7-C8-N1-C35=169.01 H12-C8-N1-Mo2=211.56 H12-C8-N1-C35= 48.63 H13-C8-N1-Mo2= 92.84 H13-C8-N1-C35=289.91 N1-C8-C7-N6= 39.67 N1-C8-C7-H14=282.54 N1-C8-C7-H15=162.74 H12-C8-C7-N6=160.99 H12-C8-C7-H14= 43.86 H12-C8-C7-H15=284.06 H13-C8-C7-N6=280.05 H13-C8-C7-H14=162.92 H13-C8-C7-H15= 43.13 C10-C9-N6-Mo2=334.53 C10-C9-N6-C5=218.96 C10-C9-N6-C7= 93.86 H18-C9-N6-Mo2= 91.30 H18-C9-N6-C5=335.73 H18-C9-N6-C7=210.63 H19-C9-N6-Mo2=211.81 H19-C9-N6-C5= 96.25 H19-C9-N6-C7=331.15 N11-C10-C9-N6= 45.15 N11-C10-C9-H18=287.48 N11-C10-C9-H19=167.41 H16-C10-C9-N6=166.79 H16-C10-C9-H18= 49.12 H16-C10-C9-H19=289.05 H17-C10-C9-N6=286.64 H17-C10-C9-H18=168.97 H17-C10-C9-H19= 48.90 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 248 : : # atomic orbitals 247 : : # shells 141 : : # electrons 270 : : 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 -153.7172862 -0.153717E+03 0.511E-04 0.04 0.0 T 2 -153.7172848 0.142372E-05 0.819E-03 0.04 1.3 T 3 -153.7172862 -0.141834E-05 0.675E-04 0.04 15.7 T 4 -153.7172862 -0.104808E-07 0.266E-04 0.04 39.9 T 5 -153.7172862 -0.172514E-08 0.670E-05 0.04 158.3 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8344092 -22.7054 ... ... ... ... 130 2.0000 -0.3979091 -10.8277 131 2.0000 -0.3958299 -10.7711 132 2.0000 -0.3785701 -10.3014 133 2.0000 -0.3763868 -10.2420 134 2.0000 -0.3562056 -9.6928 135 1.0000 -0.3090769 -8.4104 136 0.6660 -0.2996486 -8.1539 (HOMO) 137 0.3281 -0.2983122 -8.1175 (LUMO) 138 0.0059 -0.2941261 -8.0036 139 -0.2834181 -7.7122 140 -0.2825496 -7.6886 141 -0.2769558 -7.5364 ... ... ... 247 1.6281421 44.3040 ------------------------------------------------------------- HL-Gap 0.0013364 Eh 0.0364 eV Fermi-level -0.3158172 Eh -8.5938 eV transition dipole moment (au) for excitation: 135 136 X Y Z 0.6824 1.8830 0.7147 total (au/Debye): 2.127 5.405 dE (eV) : 0.257 oscillator strength : 0.40199E-01 SCC (total) 0 d, 0 h, 0 min, 0.160 sec SCC setup ... 0 min, 0.002 sec ( 1.359%) Dispersion ... 0 min, 0.002 sec ( 1.225%) classical contributions ... 0 min, 0.000 sec ( 0.105%) integral evaluation ... 0 min, 0.010 sec ( 6.023%) iterations ... 0 min, 0.054 sec ( 33.549%) molecular gradient ... 0 min, 0.038 sec ( 23.966%) printout ... 0 min, 0.054 sec ( 33.739%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.882918817050 Eh :: :: total w/o Gsasa/hb -151.845189039449 Eh :: :: gradient norm 0.000479891776 Eh/a0 :: :: HOMO-LUMO gap 0.036364840212 eV :: ::.................................................:: :: SCC energy -153.717286182480 Eh :: :: -> isotropic ES 0.303117579481 Eh :: :: -> anisotropic ES -0.001352327203 Eh :: :: -> anisotropic XC 0.041537418670 Eh :: :: -> dispersion -0.131709517446 Eh :: :: -> Gsolv -0.072452264407 Eh :: :: -> Gelec -0.034722486806 Eh :: :: -> Gsasa -0.042253657473 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.830642432741 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00048 estimated CPU time 49.57 min estimated wall time 4.13 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.06 8.37 14.71 18.05 20.28 24.81 eigval : 27.19 31.92 36.87 38.23 48.07 57.66 eigval : 63.55 65.71 70.81 76.59 87.34 91.07 eigval : 95.79 99.51 108.55 110.20 124.02 130.89 eigval : 136.20 139.68 147.42 153.25 168.73 170.87 eigval : 180.31 185.23 187.14 189.37 207.51 210.17 eigval : 213.06 225.05 235.49 243.77 259.46 260.96 eigval : 275.04 279.77 283.44 285.38 298.33 300.18 eigval : 319.36 319.93 324.06 326.79 330.30 331.40 eigval : 333.89 345.03 361.52 376.95 380.67 386.26 eigval : 387.34 404.89 416.09 422.29 432.70 442.28 eigval : 447.56 453.48 456.06 456.55 462.60 470.44 eigval : 479.94 505.89 511.95 513.72 519.24 523.72 eigval : 526.92 537.68 549.80 553.09 556.01 561.75 eigval : 562.89 565.25 569.44 601.25 603.35 607.37 eigval : 610.43 615.34 636.79 641.89 645.61 652.47 eigval : 657.36 658.84 675.62 698.00 699.29 707.21 eigval : 774.91 779.89 787.11 790.67 793.19 803.04 eigval : 820.80 853.32 861.98 863.96 868.69 871.19 eigval : 882.13 887.30 887.74 895.27 900.06 901.69 eigval : 912.19 919.51 923.72 947.95 969.67 971.90 eigval : 979.02 982.39 984.35 985.64 986.80 989.78 eigval : 1001.03 1006.24 1009.03 1025.10 1037.36 1044.32 eigval : 1048.19 1058.70 1074.23 1090.74 1094.99 1096.19 eigval : 1099.65 1104.77 1111.94 1113.65 1117.10 1126.53 eigval : 1130.22 1144.80 1161.07 1178.60 1181.65 1183.84 eigval : 1185.39 1187.25 1192.10 1194.54 1199.83 1205.30 eigval : 1214.38 1224.05 1225.29 1226.81 1228.32 1234.42 eigval : 1235.84 1237.32 1245.74 1248.31 1253.29 1271.76 eigval : 1273.73 1279.97 1292.93 1299.70 1312.76 1316.46 eigval : 1329.74 1330.77 1337.72 1342.59 1342.93 1352.09 eigval : 1352.62 1354.79 1357.52 1366.60 1374.86 1380.87 eigval : 1408.53 1421.05 1432.69 1433.32 1437.72 1440.21 eigval : 1443.97 1446.08 1446.57 1450.63 1451.09 1452.58 eigval : 1453.02 1453.06 1455.76 1458.38 1471.84 1473.71 eigval : 1476.68 1478.67 1496.82 1498.99 1528.52 1533.70 eigval : 1547.49 1560.85 1579.68 1602.39 1650.21 1672.30 eigval : 1681.54 2803.66 2837.52 2841.05 2852.49 2855.35 eigval : 2866.21 2876.16 2877.01 2882.64 2893.77 2907.50 eigval : 2921.13 2925.18 2926.57 2936.91 2953.21 2982.55 eigval : 2984.94 3024.53 3026.88 3029.95 3032.79 3036.47 eigval : 3042.49 3051.66 3051.81 3052.99 3088.05 3097.04 eigval : 3098.18 3101.80 3103.56 3114.05 3125.26 3129.76 eigval : 3130.96 3379.85 3409.75 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8344091 -22.7054 ... ... ... ... 124 2.0000 -0.4157608 -11.3134 125 2.0000 -0.4147234 -11.2852 126 2.0000 -0.4099641 -11.1557 127 2.0000 -0.4082405 -11.1088 128 2.0000 -0.4028581 -10.9623 129 2.0000 -0.3988745 -10.8539 130 2.0000 -0.3979091 -10.8277 131 2.0000 -0.3958299 -10.7711 132 2.0000 -0.3785700 -10.3014 133 2.0000 -0.3763868 -10.2420 134 2.0000 -0.3562056 -9.6928 135 1.0000 -0.3090770 -8.4104 136 0.6660 -0.2996486 -8.1539 (HOMO) 137 0.3281 -0.2983121 -8.1175 (LUMO) 138 0.0059 -0.2941261 -8.0036 139 -0.2834181 -7.7122 140 -0.2825497 -7.6886 141 -0.2769559 -7.5364 142 -0.2545243 -6.9260 143 -0.2289004 -6.2287 144 -0.2255362 -6.1372 145 -0.2178529 -5.9281 146 -0.2092864 -5.6950 147 -0.1929940 -5.2516 ... ... ... 247 1.6281422 44.3040 ------------------------------------------------------------- HL-Gap 0.0013364 Eh 0.0364 eV Fermi-level -0.3158172 Eh -8.5938 eV # Z covCN q C6AA α(0) 1 7 N 2.683 -0.241 26.301 7.617 2 42 Mo 5.704 0.690 352.301 38.605 3 7 N 2.678 -0.264 26.836 7.694 4 6 C 3.850 0.010 20.375 6.420 5 6 C 3.795 -0.026 21.039 6.532 6 7 N 3.430 -0.101 23.218 7.157 7 6 C 3.784 -0.020 20.947 6.519 8 6 C 3.813 0.008 20.431 6.434 9 6 C 3.781 -0.026 21.061 6.538 10 6 C 3.843 0.006 20.449 6.433 11 7 N 2.684 -0.253 26.585 7.658 12 1 H 0.923 0.061 2.192 2.315 13 1 H 0.923 0.069 2.094 2.263 14 1 H 0.924 0.084 1.941 2.179 15 1 H 0.924 0.080 1.976 2.198 16 1 H 0.924 0.060 2.194 2.316 17 1 H 0.923 0.067 2.118 2.276 18 1 H 0.924 0.084 1.941 2.178 19 1 H 0.924 0.082 1.960 2.189 20 1 H 0.924 0.060 2.195 2.317 21 1 H 0.923 0.055 2.255 2.349 22 1 H 0.924 0.106 1.735 2.060 23 1 H 0.923 0.069 2.093 2.262 24 6 C 3.754 -0.143 23.307 6.884 25 6 C 2.820 0.239 23.020 7.862 26 8 O 0.857 -0.413 21.949 6.281 27 6 C 2.964 -0.019 28.478 8.753 28 6 C 2.922 -0.049 29.227 8.866 29 6 C 2.912 -0.054 29.353 8.884 30 6 C 2.786 0.155 24.626 8.129 31 9 F 0.786 -0.245 11.713 4.043 32 6 C 2.959 -0.038 28.937 8.823 33 6 C 2.979 0.164 24.462 8.113 34 8 O 1.602 -0.365 20.204 6.066 35 6 C 3.877 0.005 20.443 6.429 36 6 C 2.933 -0.030 28.760 8.795 37 6 C 3.754 -0.142 23.299 6.883 38 6 C 2.819 0.233 23.127 7.880 39 8 O 0.857 -0.422 22.120 6.306 40 6 C 2.964 -0.021 28.525 8.760 41 6 C 2.922 -0.038 28.938 8.822 42 6 C 2.913 -0.046 29.145 8.853 43 6 C 2.784 0.154 24.651 8.133 44 9 F 0.786 -0.246 11.721 4.044 45 6 C 2.960 -0.044 29.094 8.847 46 6 C 2.821 0.205 23.645 7.968 47 8 O 0.857 -0.443 22.560 6.368 48 6 C 3.847 -0.003 20.604 6.457 49 6 C 2.939 -0.010 28.267 8.720 50 6 C 3.754 -0.146 23.374 6.894 51 6 C 2.819 0.237 23.045 7.866 52 8 O 0.858 -0.409 21.869 6.270 53 6 C 2.966 -0.020 28.513 8.759 54 6 C 2.923 -0.030 28.744 8.792 55 6 C 2.915 -0.044 29.098 8.845 56 6 C 2.786 0.171 24.316 8.077 57 9 F 0.787 -0.236 11.615 4.026 58 6 C 2.962 -0.026 28.645 8.779 59 6 C 2.830 0.235 23.081 7.873 60 8 O 0.857 -0.418 22.050 6.296 61 6 C 3.864 0.005 20.449 6.431 62 6 C 2.941 -0.010 28.258 8.718 63 1 H 0.925 0.069 2.096 2.264 64 1 H 0.925 0.080 1.977 2.199 65 1 H 0.925 0.082 1.957 2.188 66 1 H 0.926 0.067 2.116 2.275 67 1 H 0.926 0.065 2.144 2.290 68 1 H 0.923 0.057 2.238 2.340 69 1 H 0.923 0.063 2.166 2.302 70 1 H 0.926 0.060 2.199 2.319 71 1 H 0.925 0.080 1.979 2.200 72 1 H 0.925 0.078 1.996 2.209 73 1 H 0.925 0.068 2.113 2.273 74 1 H 0.926 0.073 2.051 2.240 75 1 H 0.926 0.073 2.057 2.243 76 1 H 0.923 0.068 2.106 2.269 77 1 H 0.923 0.084 1.942 2.180 78 1 H 0.926 0.073 2.049 2.239 79 1 H 0.925 0.085 1.932 2.174 80 1 H 0.925 0.071 2.071 2.251 81 1 H 0.925 0.085 1.925 2.170 82 1 H 0.926 0.079 1.986 2.204 83 1 H 0.926 0.076 2.021 2.223 84 1 H 0.923 0.061 2.188 2.313 85 1 H 0.924 0.071 2.079 2.255 86 1 H 0.926 0.072 2.066 2.248 87 7 N 2.574 -0.463 32.213 8.429 88 1 H 0.861 0.163 1.315 1.796 89 1 H 0.864 0.208 1.065 1.616 Mol. C6AA /au·bohr⁶ : 99411.460813 Mol. C8AA /au·bohr⁸ : 2681869.013919 Mol. α(0) /au : 493.805499 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 3.335 -- 2 Mo 1.146 35 C 1.001 8 C 1.000 2 42 Mo 6.402 -- 87 N 1.170 1 N 1.146 3 N 1.067 11 N 1.063 34 O 0.481 6 N 0.405 3 7 N 3.324 -- 2 Mo 1.067 61 C 1.008 4 C 0.996 4 6 C 3.981 -- 3 N 0.996 5 C 0.985 20 H 0.962 21 H 0.942 5 6 C 3.961 -- 4 C 0.985 6 N 0.968 23 H 0.963 22 H 0.942 6 7 N 3.471 -- 9 C 0.976 7 C 0.974 5 C 0.968 2 Mo 0.405 7 6 C 3.968 -- 8 C 0.991 6 N 0.974 15 H 0.961 14 H 0.953 8 6 C 3.979 -- 1 N 1.000 7 C 0.991 12 H 0.958 13 H 0.941 9 6 C 3.960 -- 6 N 0.976 10 C 0.973 19 H 0.961 18 H 0.956 10 6 C 3.982 -- 11 N 1.011 9 C 0.973 16 H 0.963 17 H 0.939 11 7 N 3.285 -- 2 Mo 1.063 48 C 1.018 10 C 1.011 12 1 H 0.994 -- 8 C 0.958 13 1 H 0.992 -- 8 C 0.941 14 1 H 0.993 -- 7 C 0.953 15 1 H 0.992 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.963 17 1 H 0.991 -- 10 C 0.939 18 1 H 0.992 -- 9 C 0.956 19 1 H 0.992 -- 9 C 0.961 20 1 H 0.995 -- 4 C 0.962 21 1 H 0.996 -- 4 C 0.942 22 1 H 0.988 -- 5 C 0.942 23 1 H 0.994 -- 5 C 0.963 24 6 C 3.992 -- 25 C 1.011 63 H 0.983 64 H 0.961 65 H 0.953 25 6 C 3.908 -- 26 O 1.788 27 C 1.029 24 C 1.011 26 8 O 2.020 -- 25 C 1.788 27 6 C 3.981 -- 36 C 1.438 28 C 1.331 25 C 1.029 28 6 C 3.841 -- 29 C 1.406 27 C 1.331 66 H 0.965 29 6 C 3.981 -- 30 C 1.449 28 C 1.406 67 H 0.965 30 6 C 3.777 -- 29 C 1.449 32 C 1.236 31 F 0.939 31 9 F 1.061 -- 30 C 0.939 32 6 C 3.949 -- 36 C 1.297 30 C 1.236 33 C 1.192 33 6 C 3.702 -- 34 O 1.372 32 C 1.192 35 C 0.969 34 8 O 2.180 -- 33 C 1.372 2 Mo 0.481 35 6 C 3.979 -- 1 N 1.001 33 C 0.969 69 H 0.940 68 H 0.931 36 6 C 3.908 -- 27 C 1.438 32 C 1.297 70 H 0.962 37 6 C 3.992 -- 38 C 1.011 73 H 0.983 72 H 0.958 71 H 0.957 38 6 C 3.891 -- 39 O 1.768 40 C 1.037 37 C 1.011 39 8 O 1.993 -- 38 C 1.768 40 6 C 3.966 -- 49 C 1.424 41 C 1.323 38 C 1.037 41 6 C 3.861 -- 42 C 1.437 40 C 1.323 74 H 0.964 42 6 C 3.986 -- 41 C 1.437 43 C 1.421 75 H 0.964 43 6 C 3.775 -- 42 C 1.421 45 C 1.277 44 F 0.939 44 9 F 1.057 -- 43 C 0.939 45 6 C 3.939 -- 49 C 1.358 43 C 1.277 46 C 1.091 46 6 C 3.815 -- 47 O 1.664 45 C 1.091 48 C 0.952 47 8 O 1.923 -- 46 C 1.664 48 6 C 3.982 -- 11 N 1.018 46 C 0.952 76 H 0.940 77 H 0.902 49 6 C 3.966 -- 40 C 1.424 45 C 1.358 78 H 0.960 50 6 C 3.991 -- 51 C 1.012 80 H 0.982 79 H 0.958 81 H 0.953 51 6 C 3.910 -- 52 O 1.791 53 C 1.027 50 C 1.012 52 8 O 2.026 -- 51 C 1.791 53 6 C 3.984 -- 62 C 1.401 54 C 1.364 51 C 1.027 54 6 C 3.951 -- 55 C 1.438 53 C 1.364 82 H 0.962 55 6 C 3.983 -- 54 C 1.438 56 C 1.412 83 H 0.964 56 6 C 3.853 -- 55 C 1.412 58 C 1.319 57 F 0.950 57 9 F 1.076 -- 56 C 0.950 58 6 C 3.968 -- 62 C 1.369 56 C 1.319 59 C 1.041 59 6 C 3.868 -- 60 O 1.675 58 C 1.041 61 C 0.941 60 8 O 1.976 -- 59 C 1.675 61 6 C 3.985 -- 3 N 1.008 59 C 0.941 84 H 0.939 85 H 0.936 62 6 C 3.966 -- 53 C 1.401 58 C 1.369 86 H 0.959 63 1 H 0.995 -- 24 C 0.983 64 1 H 0.993 -- 24 C 0.961 65 1 H 0.993 -- 24 C 0.953 66 1 H 0.995 -- 28 C 0.965 67 1 H 0.995 -- 29 C 0.965 68 1 H 0.980 -- 35 C 0.931 69 1 H 0.980 -- 35 C 0.940 70 1 H 0.996 -- 36 C 0.962 71 1 H 0.992 -- 37 C 0.957 72 1 H 0.992 -- 37 C 0.958 73 1 H 0.995 -- 37 C 0.983 74 1 H 0.994 -- 41 C 0.964 75 1 H 0.994 -- 42 C 0.964 76 1 H 0.988 -- 48 C 0.940 77 1 H 0.986 -- 48 C 0.902 78 1 H 0.995 -- 49 C 0.960 79 1 H 0.992 -- 50 C 0.958 80 1 H 0.994 -- 50 C 0.982 81 1 H 0.992 -- 50 C 0.953 82 1 H 0.993 -- 54 C 0.962 83 1 H 0.993 -- 55 C 0.964 84 1 H 0.992 -- 61 C 0.939 85 1 H 0.993 -- 61 C 0.936 86 1 H 0.995 -- 62 C 0.959 87 7 N 3.196 -- 2 Mo 1.170 88 H 0.927 89 H 0.894 88 1 H 0.971 -- 87 N 0.927 89 1 H 0.954 -- 87 N 0.894 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.764 0.268 3.272 full: -1.319 0.345 3.120 8.655 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -25.313 13.900 -23.684 2.676 64.244 48.997 q+dip: -12.703 9.085 -27.536 -1.050 67.042 40.239 full: -15.816 11.912 -28.086 -1.130 64.820 43.901 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 789.6731845 center of mass at/Å : -4.3903398 1.7140031 4.7549546 moments of inertia/u·Å² : 0.5734454E+04 0.1669842E+05 0.1782958E+05 rotational constants/cm⁻¹ : 0.2939710E-02 0.1009534E-02 0.9454868E-03 * 79 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9306373 2 42 Mo 3 7 N 1.9392251 (max) 3 7 N 4 6 C 1.4510757 4 6 C 5 6 C 1.5306950 5 6 C 6 7 N 1.4657794 6 7 N 7 6 C 1.4646684 1 7 N 8 6 C 1.4442601 7 6 C 8 6 C 1.5215034 6 7 N 9 6 C 1.4675142 9 6 C 10 6 C 1.5337631 2 42 Mo 11 7 N 1.9271835 10 6 C 11 7 N 1.4411533 8 6 C 12 1 H 1.0996106 8 6 C 13 1 H 1.1023527 7 6 C 14 1 H 1.0942290 7 6 C 15 1 H 1.0975426 10 6 C 16 1 H 1.0958755 10 6 C 17 1 H 1.0983692 9 6 C 18 1 H 1.0916690 9 6 C 19 1 H 1.0945137 4 6 C 20 1 H 1.0956153 4 6 C 21 1 H 1.1015273 5 6 C 22 1 H 1.0922102 5 6 C 23 1 H 1.0982233 25 6 C 26 8 O 1.2174939 27 6 C 28 6 C 1.4017807 28 6 C 29 6 C 1.3881938 29 6 C 30 6 C 1.3728972 30 6 C 32 6 C 1.4180056 32 6 C 33 6 C 1.4268153 33 6 C 34 8 O 1.2747160 1 7 N 35 6 C 1.4490764 27 6 C 36 6 C 1.3846352 32 6 C 36 6 C 1.4094825 38 6 C 39 8 O 1.2201336 40 6 C 41 6 C 1.4049049 41 6 C 42 6 C 1.3836453 42 6 C 43 6 C 1.3792850 43 6 C 45 6 C 1.4082158 46 6 C 47 8 O 1.2332974 11 7 N 48 6 C 1.4379373 40 6 C 49 6 C 1.3866129 45 6 C 49 6 C 1.3997265 51 6 C 52 8 O 1.2168181 53 6 C 54 6 C 1.3968330 54 6 C 55 6 C 1.3839482 55 6 C 56 6 C 1.3809100 56 6 C 58 6 C 1.3980442 59 6 C 60 8 O 1.2284210 3 7 N 61 6 C 1.4434260 53 6 C 62 6 C 1.3897576 58 6 C 62 6 C 1.3963962 24 6 C 63 1 H 1.0872261 24 6 C 64 1 H 1.0862783 24 6 C 65 1 H 1.0880093 28 6 C 66 1 H 1.0759067 29 6 C 67 1 H 1.0792146 35 6 C 68 1 H 1.1033770 35 6 C 69 1 H 1.1014143 36 6 C 70 1 H 1.0780402 37 6 C 71 1 H 1.0875914 37 6 C 72 1 H 1.0875012 37 6 C 73 1 H 1.0872374 41 6 C 74 1 H 1.0760176 42 6 C 75 1 H 1.0791709 48 6 C 76 1 H 1.0997015 48 6 C 77 1 H 1.1002672 49 6 C 78 1 H 1.0810333 50 6 C 79 1 H 1.0871357 50 6 C 80 1 H 1.0870551 50 6 C 81 1 H 1.0870829 54 6 C 82 1 H 1.0767392 55 6 C 83 1 H 1.0789805 61 6 C 84 1 H 1.0990469 61 6 C 85 1 H 1.0953006 62 6 C 86 1 H 1.0800098 2 42 Mo 87 7 N 1.9309988 87 7 N 88 1 H 1.0140787 87 7 N 89 1 H 1.0126080 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0903077 1.1033770 1.0759067 6 C 6 C 22 1.4134569 1.5337631 1.3728972 1 H 7 N 2 1.0133433 1.0140787 1.0126080 6 C 7 N 9 1.4516545 1.4675142 1.4379373 6 C 8 O 6 1.2318133 1.2747160 1.2168181 7 N 42 Mo 4 1.9320112 1.9392251 1.9271835 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.06 8.37 14.71 18.05 20.28 24.81 eigval : 27.19 31.92 36.87 38.23 48.07 57.66 eigval : 63.55 65.71 70.81 76.59 87.34 91.07 eigval : 95.79 99.51 108.55 110.20 124.02 130.89 eigval : 136.20 139.68 147.42 153.25 168.73 170.87 eigval : 180.31 185.23 187.14 189.37 207.51 210.17 eigval : 213.06 225.05 235.49 243.77 259.46 260.96 eigval : 275.04 279.77 283.44 285.38 298.33 300.18 eigval : 319.36 319.93 324.06 326.79 330.30 331.40 eigval : 333.89 345.03 361.52 376.95 380.67 386.26 eigval : 387.34 404.89 416.09 422.29 432.70 442.28 eigval : 447.56 453.48 456.06 456.55 462.60 470.44 eigval : 479.94 505.89 511.95 513.72 519.24 523.72 eigval : 526.92 537.68 549.80 553.09 556.01 561.75 eigval : 562.89 565.25 569.44 601.25 603.35 607.37 eigval : 610.43 615.34 636.79 641.89 645.61 652.47 eigval : 657.36 658.84 675.62 698.00 699.29 707.21 eigval : 774.91 779.89 787.11 790.67 793.19 803.04 eigval : 820.80 853.32 861.98 863.96 868.69 871.19 eigval : 882.13 887.30 887.74 895.27 900.06 901.69 eigval : 912.19 919.51 923.72 947.95 969.67 971.90 eigval : 979.02 982.39 984.35 985.64 986.80 989.78 eigval : 1001.03 1006.24 1009.03 1025.10 1037.36 1044.32 eigval : 1048.19 1058.70 1074.23 1090.74 1094.99 1096.19 eigval : 1099.65 1104.77 1111.94 1113.65 1117.10 1126.53 eigval : 1130.22 1144.80 1161.07 1178.60 1181.65 1183.84 eigval : 1185.39 1187.25 1192.10 1194.54 1199.83 1205.30 eigval : 1214.38 1224.05 1225.29 1226.81 1228.32 1234.42 eigval : 1235.84 1237.32 1245.74 1248.31 1253.29 1271.76 eigval : 1273.73 1279.97 1292.93 1299.70 1312.76 1316.46 eigval : 1329.74 1330.77 1337.72 1342.59 1342.93 1352.09 eigval : 1352.62 1354.79 1357.52 1366.60 1374.86 1380.87 eigval : 1408.53 1421.05 1432.69 1433.32 1437.72 1440.21 eigval : 1443.97 1446.08 1446.57 1450.63 1451.09 1452.58 eigval : 1453.02 1453.06 1455.76 1458.38 1471.84 1473.71 eigval : 1476.68 1478.67 1496.82 1498.99 1528.52 1533.70 eigval : 1547.49 1560.85 1579.68 1602.39 1650.21 1672.30 eigval : 1681.54 2803.66 2837.52 2841.05 2852.49 2855.35 eigval : 2866.21 2876.16 2877.01 2882.64 2893.77 2907.50 eigval : 2921.13 2925.18 2926.57 2936.91 2953.21 2982.55 eigval : 2984.94 3024.53 3026.88 3029.95 3032.79 3036.47 eigval : 3042.49 3051.66 3051.81 3052.99 3088.05 3097.04 eigval : 3098.18 3101.80 3103.56 3114.05 3125.26 3129.76 eigval : 3130.96 3379.85 3409.75 reduced masses (amu) 1: 19.20 2: 17.73 3: 15.71 4: 16.73 5: 16.69 6: 22.73 7: 15.49 8: 16.94 9: 15.13 10: 13.02 11: 12.04 12: 12.01 13: 12.91 14: 13.11 15: 13.52 16: 14.44 17: 14.49 18: 13.20 19: 13.65 20: 16.16 21: 12.09 22: 15.11 23: 14.46 24: 15.34 25: 15.22 26: 15.10 27: 19.68 28: 17.33 29: 23.52 30: 22.85 31: 13.34 32: 14.91 33: 12.92 34: 15.33 35: 14.87 36: 26.30 37: 4.03 38: 7.96 39: 14.60 40: 9.57 41: 15.05 42: 3.85 43: 14.55 44: 18.71 45: 13.61 46: 13.78 47: 30.38 48: 15.15 49: 17.38 50: 12.22 51: 13.62 52: 13.56 53: 13.60 54: 13.18 55: 14.99 56: 15.44 57: 14.58 58: 12.72 59: 13.62 60: 13.93 61: 15.76 62: 13.21 63: 19.75 64: 14.60 65: 13.79 66: 13.77 67: 11.74 68: 11.05 69: 12.70 70: 11.27 71: 6.52 72: 11.06 73: 10.47 74: 12.01 75: 10.70 76: 11.58 77: 11.61 78: 10.35 79: 13.04 80: 10.39 81: 9.60 82: 11.38 83: 10.43 84: 12.31 85: 12.79 86: 16.88 87: 12.49 88: 17.04 89: 12.36 90: 12.36 91: 12.24 92: 11.66 93: 11.02 94: 9.29 95: 5.84 96: 9.73 97: 8.96 98: 10.19 99: 11.39 100: 11.40 101: 11.05 102: 5.02 103: 10.81 104: 10.39 105: 11.06 106: 12.32 107: 12.16 108: 12.18 109: 11.91 110: 10.79 111: 12.38 112: 4.11 113: 8.73 114: 4.10 115: 4.05 116: 3.99 117: 11.47 118: 11.64 119: 6.54 120: 5.73 121: 10.75 122: 3.43 123: 4.00 124: 3.46 125: 4.11 126: 3.69 127: 7.35 128: 6.76 129: 6.94 130: 7.92 131: 8.89 132: 8.63 133: 7.59 134: 6.24 135: 5.91 136: 6.59 137: 7.53 138: 7.38 139: 8.55 140: 9.81 141: 8.73 142: 7.66 143: 8.03 144: 7.82 145: 8.09 146: 8.18 147: 8.36 148: 6.97 149: 6.73 150: 7.31 151: 7.05 152: 10.10 153: 6.71 154: 7.89 155: 7.50 156: 5.99 157: 7.73 158: 5.34 159: 6.46 160: 6.36 161: 7.98 162: 7.31 163: 6.05 164: 6.77 165: 6.67 166: 8.48 167: 6.18 168: 7.11 169: 8.18 170: 5.11 171: 4.14 172: 4.08 173: 4.72 174: 4.72 175: 6.11 176: 4.77 177: 6.00 178: 8.74 179: 9.42 180: 6.09 181: 6.27 182: 4.93 183: 4.08 184: 10.44 185: 4.22 186: 3.81 187: 3.82 188: 4.58 189: 11.97 190: 11.84 191: 11.32 192: 3.36 193: 4.04 194: 3.81 195: 3.52 196: 10.68 197: 10.50 198: 10.71 199: 11.18 200: 2.28 201: 2.31 202: 4.57 203: 2.56 204: 7.94 205: 3.44 206: 2.64 207: 3.52 208: 4.63 209: 3.11 210: 2.00 211: 1.73 212: 1.97 213: 1.76 214: 8.20 215: 3.42 216: 1.93 217: 6.83 218: 3.33 219: 7.74 220: 8.35 221: 11.43 222: 11.34 223: 11.81 224: 11.75 225: 12.35 226: 13.09 227: 13.14 228: 13.23 229: 13.28 230: 1.88 231: 1.88 232: 1.76 233: 1.54 234: 1.99 235: 1.46 236: 1.79 237: 1.78 238: 1.54 239: 1.71 240: 1.74 241: 1.67 242: 1.64 243: 1.67 244: 1.76 245: 1.73 246: 1.73 247: 1.76 248: 1.76 249: 1.96 250: 1.45 251: 1.87 252: 1.50 253: 1.56 254: 1.85 255: 1.76 256: 1.79 257: 1.82 258: 1.82 259: 1.82 260: 1.82 261: 1.82 262: 1.81 263: 1.86 264: 1.85 265: 1.84 266: 1.53 267: 2.08 IR intensities (km·mol⁻¹) 1: 35.13 2: 4.92 3: 0.46 4: 2.41 5: 0.70 6: 4.54 7: 23.49 8: 9.01 9: 2.53 10: 15.81 11: 9.02 12: 7.91 13: 58.99 14: 2.90 15: 2.12 16: 1.04 17: 7.94 18: 1.80 19: 11.40 20: 27.23 21: 1.46 22: 3.83 23: 1.53 24: 28.11 25: 3.79 26: 0.46 27: 17.99 28: 82.17 29: 3.46 30: 33.28 31: 28.73 32: 14.53 33: 6.41 34: 4.32 35: 3.85 36: 9.53 37: 7.37 38: 5.96 39: 2.01 40: 1.69 41: 4.11 42: 30.58 43: 8.02 44: 12.14 45: 7.72 46: 15.86 47: 11.33 48: 18.95 49: 35.04 50: 17.46 51: 11.95 52: 3.09 53: 2.00 54: 18.57 55: 25.85 56: 28.26 57: 5.69 58: 30.09 59: 5.81 60: 24.04 61: 6.91 62: 2.49 63: 40.47 64:302.17 65: 22.83 66: 81.02 67: 5.62 68: 4.90 69: 21.73 70: 35.55 71: 37.23 72: 34.27 73: 55.48 74: 34.70 75: 47.68 76: 62.15 77:186.63 78: 4.45 79: 18.01 80: 15.73 81: 70.68 82: 77.99 83: 10.54 84: 35.48 85: 38.60 86:244.84 87: 19.01 88: 28.25 89:136.93 90: 15.82 91:118.60 92: 9.44 93: 25.80 94: 88.80 95:188.24 96: 7.40 97: 2.64 98: 26.81 99:109.51 100: 6.10 101: 31.62 102: 20.74 103: 5.53 104: 6.67 105: 16.63 106:164.96 107: 23.40 108: 22.82 109:128.38 110: 81.06 111: 19.18 112: 24.80 113: 96.05 114: 54.55 115: 13.26 116: 27.26 117:132.86 118: 66.90 119: 26.54 120: 3.68 121: 60.43 122: 0.86 123: 1.19 124: 5.58 125:103.30 126: 1.93 127:228.44 128:185.98 129: 76.39 130:375.00 131:572.89 132:556.54 133: 51.19 134: 63.25 135: 28.21 136:283.39 137: 30.83 138: 27.28 139: 77.79 140:141.41 141: 35.06 142: 67.64 143: 58.18 144: 41.77 145: 25.29 146: 89.08 147: 25.67 148:102.60 149: 15.32 150: 19.85 151:116.74 152:261.17 153: 43.24 154:177.33 155:265.58 156:285.62 157: 87.06 158: 29.12 159: 0.66 160: 56.00 161:715.12 162:579.84 163:414.03 164:160.77 165:360.41 166: 33.26 167: 57.14 168: 83.99 169:757.55 170: 36.94 171: 53.06 172: 13.07 173: 84.24 174:413.67 175:299.75 176:104.72 177:935.41 178:****** 179:164.36 180:182.15 181:191.21 182: 98.41 183: 9.29 184:700.02 185: 12.39 186: 4.22 187: 6.69 188:206.59 189: 5.55 190: 7.39 191: 21.11 192: 12.53 193: 1.49 194:140.18 195: 63.73 196:532.35 197:284.81 198:131.59 199:262.29 200:176.25 201:441.82 202: 17.55 203: 2.07 204:375.08 205:200.51 206: 27.81 207: 28.92 208: 34.53 209: 85.74 210: 9.09 211: 13.86 212: 16.65 213:129.43 214:298.45 215: 15.36 216: 6.42 217: 55.39 218:407.09 219:****** 220:548.34 221:****** 222:810.65 223:486.72 224:186.48 225:****** 226:673.91 227:****** 228:423.22 229:****** 230:525.33 231: 19.71 232:272.34 233: 73.06 234:155.71 235:149.00 236: 35.45 237:128.66 238:144.56 239:170.16 240: 59.30 241: 39.87 242: 38.30 243:196.98 244:117.43 245:159.99 246: 9.26 247: 1.06 248: 44.39 249: 6.82 250: 10.56 251: 42.36 252: 18.36 253: 8.79 254: 25.01 255: 33.47 256: 21.55 257: 51.62 258: 1.18 259: 39.86 260: 35.09 261: 54.63 262: 71.13 263: 16.67 264:264.82 265: 16.53 266:188.31 267: 5.34 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 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0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 5.0591331532385100 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 5.06 -2.79216 ( 0.01%) -1.73512 ( 99.99%) -1.73523 2 8.37 -2.49398 ( 0.08%) -1.58604 ( 99.92%) -1.58675 3 14.71 -2.16000 ( 0.74%) -1.41903 ( 99.26%) -1.42454 4 18.05 -2.03864 ( 1.67%) -1.35832 ( 98.33%) -1.36969 5 20.28 -1.96982 ( 2.63%) -1.32389 ( 97.37%) -1.34091 6 24.81 -1.85038 ( 5.72%) -1.26412 ( 94.28%) -1.29763 7 27.19 -1.79616 ( 8.04%) -1.23697 ( 91.96%) -1.28196 8 31.92 -1.70126 ( 14.25%) -1.18944 ( 85.75%) -1.26239 9 36.87 -1.61609 ( 22.83%) -1.14676 ( 77.17%) -1.25389 10 38.23 -1.59475 ( 25.47%) -1.13606 ( 74.53%) -1.25289 11 48.07 -1.45947 ( 46.08%) -1.06818 ( 53.92%) -1.24849 12 57.66 -1.35237 ( 63.87%) -1.01434 ( 36.13%) -1.23025 13 63.55 -1.29507 ( 72.30%) -0.98549 ( 27.70%) -1.20932 14 65.71 -1.27543 ( 74.90%) -0.97559 ( 25.10%) -1.20016 15 70.81 -1.23154 ( 80.09%) -0.95345 ( 19.91%) -1.17618 16 76.59 -1.18555 ( 84.63%) -0.93021 ( 15.37%) -1.14630 17 87.34 -1.10874 ( 90.30%) -0.89130 ( 9.70%) -1.08765 18 91.07 -1.08437 ( 91.67%) -0.87892 ( 8.33%) -1.06725 19 95.79 -1.05494 ( 93.09%) -0.86396 ( 6.91%) -1.04174 20 99.51 -1.03273 ( 94.01%) -0.85265 ( 5.99%) -1.02194 21 108.55 -0.98231 ( 95.69%) -0.82690 ( 4.31%) -0.97561 22 110.20 -0.97358 ( 95.93%) -0.82244 ( 4.07%) -0.96744 23 124.02 -0.90542 ( 97.43%) -0.78744 ( 2.57%) -0.90238 24 130.89 -0.87444 ( 97.92%) -0.77146 ( 2.08%) -0.87229 25 136.20 -0.85169 ( 98.22%) -0.75968 ( 1.78%) -0.85005 26 139.68 -0.83728 ( 98.38%) -0.75221 ( 1.62%) -0.83591 27 147.42 -0.80656 ( 98.69%) -0.73622 ( 1.31%) -0.80564 28 153.25 -0.78459 ( 98.88%) -0.72475 ( 1.12%) -0.78392 29 168.73 -0.73035 ( 99.23%) -0.69624 ( 0.77%) -0.73009 30 170.87 -0.72328 ( 99.27%) -0.69250 ( 0.73%) -0.72306 31 180.31 -0.69325 ( 99.41%) -0.67657 ( 0.59%) -0.69315 32 185.23 -0.67830 ( 99.47%) -0.66860 ( 0.53%) -0.67825 33 187.14 -0.67262 ( 99.49%) -0.66556 ( 0.51%) -0.67259 34 189.37 -0.66607 ( 99.52%) -0.66205 ( 0.48%) -0.66605 35 207.51 -0.61582 ( 99.66%) -0.63495 ( 0.34%) -0.61589 36 210.17 -0.60887 ( 99.68%) -0.63117 ( 0.32%) -0.60894 37 213.06 -0.60147 ( 99.70%) -0.62714 ( 0.30%) -0.60155 38 225.05 -0.57188 ( 99.76%) -0.61091 ( 0.24%) -0.57197 39 235.49 -0.54761 ( 99.80%) -0.59748 ( 0.20%) -0.54771 40 243.77 -0.52928 ( 99.82%) -0.58725 ( 0.18%) -0.52938 41 259.46 -0.49653 ( 99.86%) -0.56876 ( 0.14%) -0.49663 42 260.96 -0.49353 ( 99.87%) -0.56705 ( 0.13%) -0.49363 43 275.04 -0.46640 ( 99.89%) -0.55149 ( 0.11%) -0.46650 44 279.77 -0.45768 ( 99.90%) -0.54644 ( 0.10%) -0.45777 45 283.44 -0.45104 ( 99.90%) -0.54257 ( 0.10%) -0.45113 46 285.38 -0.44759 ( 99.91%) -0.54056 ( 0.09%) -0.44768 47 298.33 -0.42524 ( 99.92%) -0.52741 ( 0.08%) -0.42532 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.794E+25 30238.914 177.183 192.286 ROT 0.998E+08 888.752 2.981 39.584 INT 0.792E+33 31127.666 180.164 231.870 TR 0.215E+29 1481.254 4.968 45.857 TOT 32608.9203 185.1320 277.7270 1162.0100 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.519656E-01 0.720475E+00 0.131957E+00 0.588518E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -151.294400755634 Eh :: ::.................................................:: :: total energy -151.882918818397 Eh :: :: zero point energy 0.668509520987 Eh :: :: G(RRHO) w/o ZPVE -0.079991458224 Eh :: :: G(RRHO) contrib. 0.588518062763 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -151.882918818397 Eh | | TOTAL ENTHALPY -151.162443675080 Eh | | TOTAL FREE ENERGY -151.294400755634 Eh | | GRADIENT NORM 0.000479721742 Eh/α | | HOMO-LUMO GAP 0.036365617408 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:28.836 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.444 sec * cpu-time: 0 d, 0 h, 5 min, 32.191 sec * ratio c/w: 11.679 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.344 sec * cpu-time: 0 d, 0 h, 0 min, 4.065 sec * ratio c/w: 11.823 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.162 sec * cpu-time: 0 d, 0 h, 1 min, 25.849 sec * ratio c/w: 11.987 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.647 sec * cpu-time: 0 d, 0 h, 3 min, 59.688 sec * ratio c/w: 11.609 speedup