----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:39.941 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 166 : : # electrons 262 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -140.4298207 -0.140430E+03 0.259E-05 1.76 0.0 T 2 -140.4298207 0.878231E-11 0.424E-05 1.76 215.4 T 3 -140.4298207 -0.137561E-10 0.874E-06 1.76 1044.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6683672 -18.1872 ... ... ... ... 125 2.0000 -0.3788880 -10.3101 126 2.0000 -0.3442874 -9.3685 127 2.0000 -0.3422739 -9.3137 128 2.0000 -0.3273798 -8.9085 129 2.0000 -0.3169344 -8.6242 130 2.0000 -0.3151843 -8.5766 131 2.0000 -0.2718352 -7.3970 (HOMO) 132 -0.2072254 -5.6389 (LUMO) 133 -0.2037577 -5.5445 134 -0.1406485 -3.8272 135 -0.1353760 -3.6838 136 -0.0722459 -1.9659 ... ... ... 260 1.5034013 40.9096 ------------------------------------------------------------- HL-Gap 0.0646098 Eh 1.7581 eV Fermi-level -0.2395303 Eh -6.5180 eV SCC (total) 0 d, 0 h, 0 min, 0.116 sec SCC setup ... 0 min, 0.004 sec ( 3.016%) Dispersion ... 0 min, 0.002 sec ( 2.025%) classical contributions ... 0 min, 0.000 sec ( 0.214%) integral evaluation ... 0 min, 0.012 sec ( 10.133%) iterations ... 0 min, 0.033 sec ( 28.157%) molecular gradient ... 0 min, 0.065 sec ( 55.668%) printout ... 0 min, 0.001 sec ( 0.757%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.656968156775 Eh :: :: total w/o Gsasa/hb -138.618466720350 Eh :: :: gradient norm 0.112790938991 Eh/a0 :: :: HOMO-LUMO gap 1.758122666645 eV :: ::.................................................:: :: SCC energy -140.429820729964 Eh :: :: -> isotropic ES 0.110615045108 Eh :: :: -> anisotropic ES 0.045890287197 Eh :: :: -> anisotropic XC 0.091229913180 Eh :: :: -> dispersion -0.147677355422 Eh :: :: -> Gsolv -0.045176010084 Eh :: :: -> Gelec -0.006674573659 Eh :: :: -> Gsasa -0.043025316297 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.764930488482 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 360 : : ANC micro-cycles 20 : : degrees of freedom 354 : :.................................................: : 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 1.0019738610906149E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010031 0.010048 0.010117 0.010222 0.010308 0.010385 0.010401 0.010534 0.010599 0.010645 0.010754 Highest eigenvalues 1.311225 1.348893 1.353970 1.363080 1.465678 1.470933 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -140.4298207 -0.140430E+03 0.111E-05 1.76 0.0 T 2 -140.4298207 0.838440E-11 0.252E-05 1.76 362.0 T 3 -140.4298207 -0.101466E-10 0.192E-06 1.76 4752.4 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.064 sec * total energy : -138.6569682 Eh change 0.2557954E-12 Eh gradient norm : 0.1127909 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3323163 α lambda -0.1799826E-01 maximum displ.: 0.1181972 α in ANC's #147, #61, #225, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -140.4950914 -0.140495E+03 0.170E-01 1.71 0.0 T 2 -140.4924607 0.263067E-02 0.285E-01 1.81 1.0 T 3 -140.4956217 -0.316102E-02 0.103E-01 1.70 1.0 T 4 -140.4954765 0.145259E-03 0.655E-02 1.69 1.0 T 5 -140.4957212 -0.244747E-03 0.251E-02 1.72 1.0 T 6 -140.4957652 -0.440180E-04 0.954E-03 1.70 1.0 T 7 -140.4957662 -0.913283E-06 0.533E-03 1.70 1.7 T 8 -140.4957660 0.188478E-06 0.505E-03 1.70 1.8 T 9 -140.4957663 -0.325161E-06 0.131E-03 1.70 6.9 T 10 -140.4957663 -0.992301E-08 0.235E-04 1.70 38.9 T 11 -140.4957663 -0.727226E-09 0.115E-04 1.70 79.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.065 sec * total energy : -138.6681761 Eh change -0.1120797E-01 Eh gradient norm : 0.0304245 Eh/α predicted -0.9996335E-02 ( -10.81%) displ. norm : 0.3307350 α lambda -0.3842654E-02 maximum displ.: 0.0960732 α in ANC's #16, #12, #44, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.5320339 -0.140532E+03 0.734E-02 1.69 0.0 T 2 -140.5318827 0.151224E-03 0.991E-02 1.65 1.0 T 3 -140.5321240 -0.241317E-03 0.467E-02 1.68 1.0 T 4 -140.5321268 -0.282004E-05 0.305E-02 1.68 1.0 T 5 -140.5321444 -0.175066E-04 0.188E-02 1.67 1.0 T 6 -140.5321463 -0.190920E-05 0.802E-03 1.67 1.1 T 7 -140.5321482 -0.196392E-05 0.258E-03 1.67 3.5 T 8 -140.5321483 -0.322183E-07 0.113E-03 1.67 8.1 T 9 -140.5321483 -0.225519E-07 0.336E-04 1.67 27.1 T 10 -140.5321483 -0.119309E-08 0.155E-04 1.67 58.9 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.063 sec * total energy : -138.6706231 Eh change -0.2446933E-02 Eh gradient norm : 0.0098214 Eh/α predicted -0.2152691E-02 ( -12.02%) displ. norm : 0.2999280 α lambda -0.1123459E-02 maximum displ.: 0.1264823 α in ANC's #16, #12, #9, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.5401847 -0.140540E+03 0.457E-02 1.67 0.0 T 2 -140.5401864 -0.168936E-05 0.557E-02 1.68 1.0 T 3 -140.5401969 -0.104906E-04 0.216E-02 1.67 1.0 T 4 -140.5401965 0.361721E-06 0.129E-02 1.67 1.0 T 5 -140.5401972 -0.724832E-06 0.654E-03 1.67 1.4 T 6 -140.5401979 -0.712475E-06 0.225E-03 1.67 4.1 T 7 -140.5401980 -0.520113E-07 0.130E-03 1.67 7.0 T 8 -140.5401980 -0.371745E-07 0.623E-04 1.67 14.7 T 9 -140.5401980 -0.100267E-07 0.350E-04 1.67 26.1 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.064 sec * total energy : -138.6714339 Eh change -0.8108048E-03 Eh gradient norm : 0.0074911 Eh/α predicted -0.6125052E-03 ( -24.46%) displ. norm : 0.3719341 α lambda -0.8068758E-03 maximum displ.: 0.1687074 α in ANC's #16, #12, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.5398172 -0.140540E+03 0.472E-02 1.68 0.0 T 2 -140.5397283 0.888921E-04 0.799E-02 1.66 1.0 T 3 -140.5398366 -0.108264E-03 0.213E-02 1.67 1.0 T 4 -140.5398373 -0.686507E-06 0.236E-02 1.67 1.0 T 5 -140.5398401 -0.278381E-05 0.302E-03 1.67 3.0 T 6 -140.5398400 0.640493E-07 0.351E-03 1.67 2.6 T 7 -140.5398403 -0.244235E-06 0.134E-03 1.67 6.8 T 8 -140.5398403 -0.338797E-07 0.507E-04 1.67 18.0 T 9 -140.5398403 -0.448082E-08 0.212E-04 1.67 43.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.066 sec * total energy : -138.6720104 Eh change -0.5765685E-03 Eh gradient norm : 0.0070040 Eh/α predicted -0.4592582E-03 ( -20.35%) displ. norm : 0.3457293 α lambda -0.5052002E-03 maximum displ.: 0.1486064 α in ANC's #16, #6, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.5378419 -0.140538E+03 0.350E-02 1.68 0.0 T 2 -140.5378337 0.823432E-05 0.477E-02 1.68 1.0 T 3 -140.5378460 -0.123314E-04 0.159E-02 1.68 1.0 T 4 -140.5378387 0.725166E-05 0.190E-02 1.68 1.0 T 5 -140.5378469 -0.813563E-05 0.451E-03 1.68 2.0 T 6 -140.5378475 -0.584874E-06 0.161E-03 1.68 5.7 T 7 -140.5378475 0.525043E-08 0.988E-04 1.68 9.2 T 8 -140.5378475 -0.166870E-07 0.405E-04 1.68 22.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.064 sec * total energy : -138.6723839 Eh change -0.3735197E-03 Eh gradient norm : 0.0063445 Eh/α predicted -0.2827988E-03 ( -24.29%) displ. norm : 0.3452990 α lambda -0.3939013E-03 maximum displ.: 0.1523494 α in ANC's #6, #16, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.5365536 -0.140537E+03 0.295E-02 1.69 0.0 T 2 -140.5365223 0.313580E-04 0.407E-02 1.68 1.0 T 3 -140.5365591 -0.367791E-04 0.175E-02 1.69 1.0 T 4 -140.5365613 -0.224180E-05 0.181E-02 1.69 1.0 T 5 -140.5365626 -0.131970E-05 0.247E-03 1.69 3.7 T 6 -140.5365627 -0.106249E-06 0.185E-03 1.69 4.9 T 7 -140.5365628 -0.106363E-06 0.653E-04 1.69 14.0 T 8 -140.5365628 -0.169371E-08 0.216E-04 1.69 42.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.064 sec * total energy : -138.6726769 Eh change -0.2929722E-03 Eh gradient norm : 0.0050204 Eh/α predicted -0.2204357E-03 ( -24.76%) displ. norm : 0.3300376 α lambda -0.3006716E-03 maximum displ.: 0.1568136 α in ANC's #6, #9, #5, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.5371015 -0.140537E+03 0.255E-02 1.70 0.0 T 2 -140.5370896 0.119235E-04 0.353E-02 1.69 1.0 T 3 -140.5371058 -0.162532E-04 0.131E-02 1.70 1.0 T 4 -140.5371051 0.697168E-06 0.151E-02 1.69 1.0 T 5 -140.5371073 -0.214536E-05 0.347E-03 1.70 2.6 T 6 -140.5371075 -0.252020E-06 0.139E-03 1.70 6.6 T 7 -140.5371075 -0.346622E-07 0.616E-04 1.70 14.8 T 8 -140.5371075 -0.270228E-08 0.236E-04 1.70 38.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.064 sec * total energy : -138.6729002 Eh change -0.2232330E-03 Eh gradient norm : 0.0038304 Eh/α predicted -0.1667128E-03 ( -25.32%) displ. norm : 0.3137559 α lambda -0.2236216E-03 maximum displ.: 0.1553491 α in ANC's #6, #5, #9, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.5384004 -0.140538E+03 0.252E-02 1.70 0.0 T 2 -140.5383702 0.302608E-04 0.360E-02 1.69 1.0 T 3 -140.5384074 -0.372077E-04 0.159E-02 1.70 1.0 T 4 -140.5384101 -0.276980E-05 0.117E-02 1.70 1.0 T 5 -140.5384102 -0.434770E-07 0.613E-03 1.70 1.5 T 6 -140.5384108 -0.591305E-06 0.159E-03 1.70 5.7 T 7 -140.5384109 -0.901239E-07 0.662E-04 1.70 13.8 T 8 -140.5384109 -0.136038E-08 0.259E-04 1.70 35.2 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.065 sec * total energy : -138.6730686 Eh change -0.1684576E-03 Eh gradient norm : 0.0036412 Eh/α predicted -0.1228193E-03 ( -27.09%) displ. norm : 0.3101641 α lambda -0.1827183E-03 maximum displ.: 0.1544593 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.5399548 -0.140540E+03 0.234E-02 1.70 0.0 T 2 -140.5399357 0.191435E-04 0.352E-02 1.69 1.0 T 3 -140.5399603 -0.246180E-04 0.127E-02 1.70 1.0 T 4 -140.5399614 -0.116423E-05 0.110E-02 1.70 1.0 T 5 -140.5399614 0.607059E-07 0.569E-03 1.70 1.6 T 6 -140.5399620 -0.617659E-06 0.115E-03 1.70 7.9 T 7 -140.5399620 -0.243597E-07 0.751E-04 1.70 12.2 T 8 -140.5399620 -0.498000E-08 0.261E-04 1.70 34.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.065 sec * total energy : -138.6732089 Eh change -0.1403338E-03 Eh gradient norm : 0.0035416 Eh/α predicted -0.1001496E-03 ( -28.63%) displ. norm : 0.3224421 α lambda -0.1624355E-03 maximum displ.: 0.1596081 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.5406555 -0.140541E+03 0.234E-02 1.69 0.0 T 2 -140.5406287 0.267889E-04 0.379E-02 1.68 1.0 T 3 -140.5406629 -0.341721E-04 0.121E-02 1.69 1.0 T 4 -140.5406635 -0.628348E-06 0.101E-02 1.69 1.0 T 5 -140.5406634 0.774282E-07 0.613E-03 1.69 1.5 T 6 -140.5406641 -0.652082E-06 0.988E-04 1.69 9.2 T 7 -140.5406641 -0.955541E-08 0.843E-04 1.69 10.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.065 sec * total energy : -138.6733351 Eh change -0.1261531E-03 Eh gradient norm : 0.0029716 Eh/α predicted -0.8966343E-04 ( -28.92%) displ. norm : 0.3352134 α lambda -0.1479588E-03 maximum displ.: 0.1627576 α in ANC's #6, #5, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.5408744 -0.140541E+03 0.230E-02 1.68 0.0 T 2 -140.5408587 0.157042E-04 0.367E-02 1.67 1.0 T 3 -140.5408788 -0.201574E-04 0.108E-02 1.68 1.0 T 4 -140.5408787 0.123079E-06 0.106E-02 1.68 1.0 T 5 -140.5408793 -0.541215E-06 0.483E-03 1.68 1.9 T 6 -140.5408798 -0.530827E-06 0.904E-04 1.68 10.1 T 7 -140.5408798 0.188930E-08 0.113E-03 1.68 8.1 T 8 -140.5408798 -0.621790E-08 0.296E-04 1.68 30.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.064 sec * total energy : -138.6734498 Eh change -0.1146576E-03 Eh gradient norm : 0.0027754 Eh/α predicted -0.8229509E-04 ( -28.23%) displ. norm : 0.3403718 α lambda -0.1300435E-03 maximum displ.: 0.1649809 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.5400239 -0.140540E+03 0.227E-02 1.67 0.0 T 2 -140.5400077 0.162957E-04 0.371E-02 1.66 1.0 T 3 -140.5400284 -0.207402E-04 0.103E-02 1.67 1.0 T 4 -140.5400281 0.275357E-06 0.104E-02 1.67 1.0 T 5 -140.5400288 -0.699967E-06 0.427E-03 1.67 2.1 T 6 -140.5400292 -0.429263E-06 0.970E-04 1.67 9.4 T 7 -140.5400292 -0.365930E-09 0.100E-03 1.67 9.1 T 8 -140.5400293 -0.362658E-08 0.292E-04 1.67 31.3 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.064 sec * total energy : -138.6735506 Eh change -0.1008347E-03 Eh gradient norm : 0.0025352 Eh/α predicted -0.7255617E-04 ( -28.04%) displ. norm : 0.3329009 α lambda -0.1182992E-03 maximum displ.: 0.1574437 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.5396903 -0.140540E+03 0.223E-02 1.66 0.0 T 2 -140.5396821 0.818235E-05 0.344E-02 1.65 1.0 T 3 -140.5396930 -0.108643E-04 0.954E-03 1.65 1.0 T 4 -140.5396911 0.183621E-05 0.112E-02 1.65 1.0 T 5 -140.5396934 -0.230818E-05 0.255E-03 1.65 3.6 T 6 -140.5396936 -0.144029E-06 0.127E-03 1.65 7.2 T 7 -140.5396936 -0.677494E-08 0.794E-04 1.65 11.5 T 8 -140.5396936 -0.135100E-08 0.283E-04 1.65 32.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.064 sec * total energy : -138.6736424 Eh change -0.9177525E-04 Eh gradient norm : 0.0027455 Eh/α predicted -0.6570825E-04 ( -28.40%) displ. norm : 0.3403418 α lambda -0.1122686E-03 maximum displ.: 0.1620692 α in ANC's #6, #5, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.5385436 -0.140539E+03 0.231E-02 1.64 0.0 T 2 -140.5385328 0.108359E-04 0.365E-02 1.63 1.0 T 3 -140.5385466 -0.138854E-04 0.987E-03 1.64 1.0 T 4 -140.5385450 0.168059E-05 0.123E-02 1.64 1.0 T 5 -140.5385472 -0.227394E-05 0.246E-03 1.64 3.7 T 6 -140.5385474 -0.124902E-06 0.136E-03 1.64 6.7 T 7 -140.5385474 -0.147398E-07 0.620E-04 1.64 14.7 T 8 -140.5385474 0.595321E-09 0.301E-04 1.64 30.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.064 sec * total energy : -138.6737274 Eh change -0.8507188E-04 Eh gradient norm : 0.0024373 Eh/α predicted -0.6264019E-04 ( -26.37%) displ. norm : 0.3187100 α lambda -0.1067167E-03 maximum displ.: 0.1425270 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.5391598 -0.140539E+03 0.228E-02 1.63 0.0 T 2 -140.5391534 0.637854E-05 0.344E-02 1.62 1.0 T 3 -140.5391621 -0.868779E-05 0.943E-03 1.63 1.0 T 4 -140.5391604 0.170268E-05 0.118E-02 1.63 1.0 T 5 -140.5391625 -0.205356E-05 0.211E-03 1.63 4.3 T 6 -140.5391625 -0.652305E-07 0.148E-03 1.63 6.2 T 7 -140.5391626 -0.342606E-07 0.415E-04 1.63 22.0 T 8 -140.5391626 0.996010E-09 0.278E-04 1.63 32.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.064 sec * total energy : -138.6738048 Eh change -0.7733280E-04 Eh gradient norm : 0.0028195 Eh/α predicted -0.5877950E-04 ( -23.99%) displ. norm : 0.3122736 α lambda -0.9660573E-04 maximum displ.: 0.1423960 α in ANC's #6, #1, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.5387559 -0.140539E+03 0.221E-02 1.63 0.0 T 2 -140.5387482 0.776308E-05 0.340E-02 1.62 1.0 T 3 -140.5387584 -0.101986E-04 0.918E-03 1.63 1.0 T 4 -140.5387570 0.137786E-05 0.117E-02 1.62 1.0 T 5 -140.5387588 -0.174808E-05 0.253E-03 1.62 3.6 T 6 -140.5387588 -0.972471E-07 0.143E-03 1.62 6.4 T 7 -140.5387589 -0.481347E-07 0.371E-04 1.62 24.6 T 8 -140.5387589 -0.270632E-09 0.228E-04 1.62 40.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.063 sec * total energy : -138.6738734 Eh change -0.6865118E-04 Eh gradient norm : 0.0025516 Eh/α predicted -0.5301826E-04 ( -22.77%) displ. norm : 0.2590321 α lambda -0.8022779E-04 maximum displ.: 0.1107932 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.5398237 -0.140540E+03 0.186E-02 1.63 0.0 T 2 -140.5398184 0.525545E-05 0.257E-02 1.62 1.0 T 3 -140.5398252 -0.678064E-05 0.875E-03 1.63 1.0 T 4 -140.5398245 0.708443E-06 0.103E-02 1.62 1.0 T 5 -140.5398257 -0.118498E-05 0.285E-03 1.63 3.2 T 6 -140.5398258 -0.126163E-06 0.136E-03 1.63 6.7 T 7 -140.5398258 -0.446721E-07 0.457E-04 1.63 20.0 T 8 -140.5398258 -0.283660E-08 0.181E-04 1.63 50.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.064 sec * total energy : -138.6739317 Eh change -0.5825670E-04 Eh gradient norm : 0.0023036 Eh/α predicted -0.4280701E-04 ( -26.52%) displ. norm : 0.2199952 α lambda -0.6189299E-04 maximum displ.: 0.0944198 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.5405432 -0.140541E+03 0.155E-02 1.63 0.0 T 2 -140.5405395 0.374994E-05 0.205E-02 1.63 1.0 T 3 -140.5405442 -0.475464E-05 0.786E-03 1.63 1.2 T 4 -140.5405439 0.291566E-06 0.861E-03 1.63 1.1 T 5 -140.5405447 -0.721857E-06 0.286E-03 1.63 3.2 T 6 -140.5405448 -0.137002E-06 0.119E-03 1.63 7.7 T 7 -140.5405448 -0.347301E-07 0.531E-04 1.63 17.2 T 8 -140.5405448 -0.501404E-08 0.160E-04 1.63 56.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.066 sec * total energy : -138.6739758 Eh change -0.4410241E-04 Eh gradient norm : 0.0016611 Eh/α predicted -0.3244479E-04 ( -26.43%) displ. norm : 0.2647916 α lambda -0.3872934E-04 maximum displ.: 0.1171092 α in ANC's #1, #6, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.5408073 -0.140541E+03 0.188E-02 1.63 0.0 T 2 -140.5408022 0.503639E-05 0.245E-02 1.63 1.0 T 3 -140.5408085 -0.630596E-05 0.987E-03 1.63 1.0 T 4 -140.5408082 0.300720E-06 0.103E-02 1.63 1.0 T 5 -140.5408092 -0.100007E-05 0.333E-03 1.63 2.7 T 6 -140.5408095 -0.213186E-06 0.144E-03 1.63 6.3 T 7 -140.5408095 -0.367383E-07 0.473E-04 1.63 19.3 T 8 -140.5408095 -0.382633E-08 0.163E-04 1.63 56.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.064 sec * total energy : -138.6740093 Eh change -0.3352824E-04 Eh gradient norm : 0.0015926 Eh/α predicted -0.1996884E-04 ( -40.44%) displ. norm : 0.0818571 α lambda -0.1615404E-04 maximum displ.: 0.0339365 α in ANC's #1, #3, #5, ... * RMSD in coord.: 0.4254880 α energy gain -0.1704115E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9798597310732391E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010041 0.010064 0.010139 0.010180 0.010269 0.010379 0.010467 0.010570 0.010594 0.010642 0.010919 Highest eigenvalues 1.308396 1.418921 1.430153 1.441119 1.516628 1.523759 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.5408039 -0.140541E+03 0.720E-03 1.63 0.0 T 2 -140.5408035 0.369412E-06 0.963E-03 1.63 1.0 T 3 -140.5408041 -0.523824E-06 0.335E-03 1.63 2.7 T 4 -140.5408039 0.121497E-06 0.315E-03 1.63 2.9 T 5 -140.5408041 -0.151454E-06 0.684E-04 1.63 13.4 T 6 -140.5408041 -0.115149E-07 0.431E-04 1.63 21.2 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.064 sec * total energy : -138.6740274 Eh change -0.1808478E-04 Eh gradient norm : 0.0011777 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0335807 α lambda -0.1426900E-05 maximum displ.: 0.0106144 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.5405064 -0.140541E+03 0.468E-03 1.63 0.0 T 2 -140.5405062 0.162521E-06 0.696E-03 1.63 1.3 T 3 -140.5405065 -0.271902E-06 0.184E-03 1.63 5.0 T 4 -140.5405064 0.429644E-07 0.210E-03 1.63 4.3 T 5 -140.5405065 -0.535355E-07 0.635E-04 1.63 14.4 T 6 -140.5405065 -0.708607E-08 0.304E-04 1.63 30.0 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.066 sec * total energy : -138.6740374 Eh change -0.1003850E-04 Eh gradient norm : 0.0004117 Eh/α predicted -0.4078850E-05 ( -59.37%) displ. norm : 0.1311258 α lambda -0.2208765E-04 maximum displ.: 0.0444514 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.5399143 -0.140540E+03 0.155E-02 1.63 0.0 T 2 -140.5399122 0.207126E-05 0.245E-02 1.62 1.0 T 3 -140.5399153 -0.310444E-05 0.545E-03 1.63 1.7 T 4 -140.5399152 0.179184E-06 0.523E-03 1.62 1.7 T 5 -140.5399154 -0.233186E-06 0.862E-04 1.62 10.6 T 6 -140.5399154 -0.137044E-08 0.707E-04 1.62 12.9 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.065 sec * total energy : -138.6740559 Eh change -0.1842361E-04 Eh gradient norm : 0.0017192 Eh/α predicted -0.1112893E-04 ( -39.59%) displ. norm : 0.0840145 α lambda -0.9861853E-05 maximum displ.: 0.0306155 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.5399644 -0.140540E+03 0.949E-03 1.62 0.0 T 2 -140.5399639 0.549911E-06 0.135E-02 1.63 1.0 T 3 -140.5399649 -0.975799E-06 0.369E-03 1.62 2.5 T 4 -140.5399647 0.194133E-06 0.402E-03 1.63 2.3 T 5 -140.5399649 -0.210230E-06 0.146E-03 1.62 6.3 T 6 -140.5399649 -0.501502E-07 0.417E-04 1.63 21.9 T 7 -140.5399649 -0.234471E-08 0.241E-04 1.63 37.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.064 sec * total energy : -138.6740670 Eh change -0.1111834E-04 Eh gradient norm : 0.0014688 Eh/α predicted -0.4946884E-05 ( -55.51%) displ. norm : 0.1532297 α lambda -0.1601492E-04 maximum displ.: 0.0583806 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.5400992 -0.140540E+03 0.137E-02 1.62 0.0 T 2 -140.5400979 0.125149E-05 0.197E-02 1.62 1.0 T 3 -140.5400998 -0.190652E-05 0.540E-03 1.62 1.7 T 4 -140.5400997 0.121940E-06 0.348E-03 1.62 2.6 T 5 -140.5400999 -0.169994E-06 0.605E-04 1.62 15.1 T 6 -140.5400999 -0.162976E-08 0.585E-04 1.62 15.6 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.063 sec * total energy : -138.6740850 Eh change -0.1803699E-04 Eh gradient norm : 0.0007195 Eh/α predicted -0.8091138E-05 ( -55.14%) displ. norm : 0.1922283 α lambda -0.1648638E-04 maximum displ.: 0.0781507 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.5402759 -0.140540E+03 0.160E-02 1.63 0.0 T 2 -140.5402748 0.111059E-05 0.223E-02 1.63 1.0 T 3 -140.5402766 -0.181278E-05 0.649E-03 1.63 1.4 T 4 -140.5402766 0.156534E-07 0.293E-03 1.63 3.1 T 5 -140.5402767 -0.635968E-07 0.103E-03 1.63 8.8 T 6 -140.5402767 -0.103573E-07 0.480E-04 1.63 19.0 T 7 -140.5402767 -0.178599E-08 0.391E-04 1.63 23.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.064 sec * total energy : -138.6741027 Eh change -0.1766730E-04 Eh gradient norm : 0.0008775 Eh/α predicted -0.8386740E-05 ( -52.53%) displ. norm : 0.1817367 α lambda -0.1307901E-04 maximum displ.: 0.0776455 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.5404360 -0.140540E+03 0.152E-02 1.63 0.0 T 2 -140.5404343 0.167731E-05 0.213E-02 1.63 1.0 T 3 -140.5404368 -0.255352E-05 0.621E-03 1.63 1.5 T 4 -140.5404363 0.507960E-06 0.618E-03 1.63 1.5 T 5 -140.5404369 -0.599415E-06 0.139E-03 1.63 6.6 T 6 -140.5404370 -0.414216E-07 0.503E-04 1.63 18.1 T 7 -140.5404370 -0.290441E-08 0.342E-04 1.63 26.7 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.064 sec * total energy : -138.6741173 Eh change -0.1464447E-04 Eh gradient norm : 0.0011176 Eh/α predicted -0.6637341E-05 ( -54.68%) displ. norm : 0.1969607 α lambda -0.1377151E-04 maximum displ.: 0.0881905 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.5405843 -0.140541E+03 0.149E-02 1.63 0.0 T 2 -140.5405830 0.131828E-05 0.209E-02 1.63 1.0 T 3 -140.5405849 -0.195836E-05 0.599E-03 1.63 1.5 T 4 -140.5405845 0.434677E-06 0.623E-03 1.63 1.5 T 5 -140.5405850 -0.500515E-06 0.736E-04 1.63 12.4 T 6 -140.5405850 0.850747E-09 0.583E-04 1.63 15.7 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.063 sec * total energy : -138.6741332 Eh change -0.1583271E-04 Eh gradient norm : 0.0009699 Eh/α predicted -0.7006673E-05 ( -55.75%) displ. norm : 0.2054880 α lambda -0.1400948E-04 maximum displ.: 0.0953551 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.5406571 -0.140541E+03 0.158E-02 1.64 0.0 T 2 -140.5406555 0.155834E-05 0.227E-02 1.64 1.0 T 3 -140.5406580 -0.240826E-05 0.584E-03 1.64 1.6 T 4 -140.5406579 0.220171E-07 0.329E-03 1.64 2.8 T 5 -140.5406580 -0.739106E-07 0.860E-04 1.64 10.6 T 6 -140.5406580 -0.552018E-08 0.311E-04 1.64 29.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.066 sec * total energy : -138.6741491 Eh change -0.1594748E-04 Eh gradient norm : 0.0005962 Eh/α predicted -0.7138258E-05 ( -55.24%) displ. norm : 0.1951395 α lambda -0.1248659E-04 maximum displ.: 0.0940241 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.5406495 -0.140541E+03 0.148E-02 1.64 0.0 T 2 -140.5406473 0.220462E-05 0.220E-02 1.64 1.0 T 3 -140.5406503 -0.298165E-05 0.574E-03 1.64 1.6 T 4 -140.5406495 0.834004E-06 0.816E-03 1.64 1.1 T 5 -140.5406504 -0.958793E-06 0.827E-04 1.64 11.0 T 6 -140.5406504 -0.560357E-08 0.660E-04 1.64 13.8 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.066 sec * total energy : -138.6741633 Eh change -0.1418035E-04 Eh gradient norm : 0.0005968 Eh/α predicted -0.6351337E-05 ( -55.21%) displ. norm : 0.1845622 α lambda -0.1148363E-04 maximum displ.: 0.0913089 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.5406119 -0.140541E+03 0.158E-02 1.64 0.0 T 2 -140.5406096 0.228437E-05 0.239E-02 1.64 1.0 T 3 -140.5406128 -0.319435E-05 0.577E-03 1.64 1.6 T 4 -140.5406121 0.689484E-06 0.695E-03 1.64 1.3 T 5 -140.5406129 -0.745599E-06 0.183E-03 1.64 5.0 T 6 -140.5406129 -0.808770E-07 0.716E-04 1.64 12.7 T 7 -140.5406129 0.173836E-08 0.480E-04 1.64 19.0 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.064 sec * total energy : -138.6741762 Eh change -0.1290477E-04 Eh gradient norm : 0.0007651 Eh/α predicted -0.5829636E-05 ( -54.83%) displ. norm : 0.1771802 α lambda -0.1110356E-04 maximum displ.: 0.0895430 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.5405144 -0.140541E+03 0.136E-02 1.64 0.0 T 2 -140.5405122 0.214095E-05 0.207E-02 1.64 1.0 T 3 -140.5405151 -0.288340E-05 0.536E-03 1.64 1.7 T 4 -140.5405146 0.569688E-06 0.706E-03 1.64 1.3 T 5 -140.5405152 -0.659557E-06 0.133E-03 1.64 6.9 T 6 -140.5405153 -0.467915E-07 0.718E-04 1.64 12.7 T 7 -140.5405153 -0.162689E-07 0.329E-04 1.64 27.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.065 sec * total energy : -138.6741887 Eh change -0.1251123E-04 Eh gradient norm : 0.0007433 Eh/α predicted -0.5633434E-05 ( -54.97%) displ. norm : 0.1808507 α lambda -0.1064914E-04 maximum displ.: 0.0926046 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.5403689 -0.140540E+03 0.148E-02 1.64 0.0 T 2 -140.5403669 0.196310E-05 0.232E-02 1.64 1.0 T 3 -140.5403697 -0.278113E-05 0.512E-03 1.63 1.8 T 4 -140.5403693 0.418401E-06 0.628E-03 1.64 1.5 T 5 -140.5403697 -0.465174E-06 0.103E-03 1.63 8.8 T 6 -140.5403698 -0.184415E-07 0.761E-04 1.63 12.0 T 7 -140.5403698 -0.545410E-08 0.292E-04 1.63 31.3 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.065 sec * total energy : -138.6742008 Eh change -0.1214231E-04 Eh gradient norm : 0.0005682 Eh/α predicted -0.5403677E-05 ( -55.50%) displ. norm : 0.1722069 α lambda -0.9312017E-05 maximum displ.: 0.0894888 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.5403212 -0.140540E+03 0.134E-02 1.63 0.0 T 2 -140.5403191 0.207325E-05 0.219E-02 1.63 1.0 T 3 -140.5403220 -0.281693E-05 0.476E-03 1.63 1.9 T 4 -140.5403215 0.508701E-06 0.639E-03 1.63 1.4 T 5 -140.5403220 -0.551043E-06 0.125E-03 1.63 7.3 T 6 -140.5403220 -0.380761E-07 0.850E-04 1.63 10.7 T 7 -140.5403221 -0.138046E-07 0.249E-04 1.63 36.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.066 sec * total energy : -138.6742113 Eh change -0.1050627E-04 Eh gradient norm : 0.0004343 Eh/α predicted -0.4719566E-05 ( -55.08%) displ. norm : 0.1554071 α lambda -0.7789407E-05 maximum displ.: 0.0817441 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -140.5403409 -0.140540E+03 0.111E-02 1.63 0.0 T 2 -140.5403398 0.103898E-05 0.178E-02 1.63 1.0 T 3 -140.5403414 -0.154650E-05 0.386E-03 1.63 2.4 T 4 -140.5403411 0.221651E-06 0.454E-03 1.63 2.0 T 5 -140.5403414 -0.243224E-06 0.584E-04 1.63 15.6 T 6 -140.5403414 -0.164513E-08 0.663E-04 1.63 13.8 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.065 sec * total energy : -138.6742203 Eh change -0.8942014E-05 Eh gradient norm : 0.0004875 Eh/α predicted -0.3941050E-05 ( -55.93%) displ. norm : 0.1643555 α lambda -0.7949327E-05 maximum displ.: 0.0868853 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -140.5403555 -0.140540E+03 0.134E-02 1.63 0.0 T 2 -140.5403521 0.335611E-05 0.225E-02 1.63 1.0 T 3 -140.5403564 -0.429673E-05 0.494E-03 1.63 1.8 T 4 -140.5403561 0.280288E-06 0.588E-03 1.63 1.6 T 5 -140.5403565 -0.382900E-06 0.155E-03 1.63 5.9 T 6 -140.5403566 -0.533668E-07 0.983E-04 1.63 9.3 T 7 -140.5403566 -0.219897E-07 0.214E-04 1.63 42.7 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.066 sec * total energy : -138.6742295 Eh change -0.9250289E-05 Eh gradient norm : 0.0005137 Eh/α predicted -0.4026163E-05 ( -56.48%) displ. norm : 0.1916108 α lambda -0.8756196E-05 maximum displ.: 0.1015207 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -140.5404018 -0.140540E+03 0.138E-02 1.63 0.0 T 2 -140.5403983 0.343187E-05 0.227E-02 1.63 1.0 T 3 -140.5404028 -0.443278E-05 0.526E-03 1.63 1.7 T 4 -140.5404023 0.442061E-06 0.685E-03 1.63 1.3 T 5 -140.5404029 -0.579117E-06 0.124E-03 1.63 7.4 T 6 -140.5404029 -0.308476E-07 0.980E-04 1.63 9.3 T 7 -140.5404030 -0.202950E-07 0.163E-04 1.63 56.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.063 sec * total energy : -138.6742396 Eh change -0.1001248E-04 Eh gradient norm : 0.0004816 Eh/α predicted -0.4450980E-05 ( -55.55%) displ. norm : 0.2012831 α lambda -0.8218210E-05 maximum displ.: 0.1071195 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -140.5404507 -0.140540E+03 0.158E-02 1.63 0.0 T 2 -140.5404441 0.653718E-05 0.264E-02 1.63 1.0 T 3 -140.5404522 -0.806325E-05 0.647E-03 1.63 1.4 T 4 -140.5404521 0.934614E-07 0.667E-03 1.63 1.4 T 5 -140.5404525 -0.386201E-06 0.197E-03 1.63 4.6 T 6 -140.5404526 -0.848274E-07 0.104E-03 1.63 8.8 T 7 -140.5404526 -0.293473E-07 0.262E-04 1.63 34.9 T 8 -140.5404526 -0.908784E-09 0.119E-04 1.63 76.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.068 sec * total energy : -138.6742486 Eh change -0.9030923E-05 Eh gradient norm : 0.0004264 Eh/α predicted -0.4184394E-05 ( -53.67%) displ. norm : 0.1642270 α lambda -0.5816945E-05 maximum displ.: 0.0882142 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -140.5405530 -0.140541E+03 0.125E-02 1.63 0.0 T 2 -140.5405503 0.270040E-05 0.202E-02 1.63 1.0 T 3 -140.5405537 -0.343004E-05 0.470E-03 1.63 1.9 T 4 -140.5405534 0.369734E-06 0.620E-03 1.63 1.5 T 5 -140.5405539 -0.502052E-06 0.100E-03 1.63 9.1 T 6 -140.5405539 -0.190464E-07 0.698E-04 1.63 13.1 T 7 -140.5405539 -0.109635E-07 0.185E-04 1.63 49.3 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.066 sec * total energy : -138.6742546 Eh change -0.6059095E-05 Eh gradient norm : 0.0003652 Eh/α predicted -0.2946057E-05 ( -51.38%) displ. norm : 0.1030119 α lambda -0.3445567E-05 maximum displ.: 0.0561756 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -140.5406447 -0.140541E+03 0.727E-03 1.63 0.0 T 2 -140.5406436 0.108899E-05 0.111E-02 1.63 1.0 T 3 -140.5406449 -0.133129E-05 0.323E-03 1.63 2.8 T 4 -140.5406448 0.830345E-07 0.382E-03 1.63 2.4 T 5 -140.5406450 -0.164149E-06 0.659E-04 1.63 13.9 T 6 -140.5406450 -0.882943E-08 0.429E-04 1.63 21.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.064 sec * total energy : -138.6742584 Eh change -0.3722293E-05 Eh gradient norm : 0.0002830 Eh/α predicted -0.1734218E-05 ( -53.41%) displ. norm : 0.0772778 α lambda -0.2641959E-05 maximum displ.: 0.0426239 α in ANC's #2, #1, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0172902 Eh -10.8498 kcal/mol total RMSD : 0.5683121 a0 0.3007 Å total power (kW/mol): -1.1348859 (step) -7.0454 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.443 sec optimizer setup ... 0 min, 0.001 sec ( 0.014%) model hessian ... 0 min, 0.369 sec ( 5.721%) ANC generation ... 0 min, 0.022 sec ( 0.340%) coordinate transformation ... 0 min, 0.004 sec ( 0.064%) single point calculation ... 0 min, 5.963 sec ( 92.539%) optimization log ... 0 min, 0.033 sec ( 0.511%) hessian update ... 0 min, 0.003 sec ( 0.053%) rational function ... 0 min, 0.011 sec ( 0.164%) ================ final structure: ================ 120 xtb: 6.5.1 (b24c23e) N -3.05712202133225 -3.33618775311555 2.32825167665593 C -3.50158674435897 -3.92026881160158 1.07134411382054 C -3.20012853184639 -5.41803145440831 1.02454767226155 N -3.77260541069103 -6.05734026001486 2.19071388787271 C -5.19290578104442 -6.31801350882631 2.07940614909277 C -5.85174958734841 -6.12444771054187 3.44694225836106 N -5.58349685336825 -4.80056112398479 3.98432028986871 Mo -3.66682179943391 -4.31724489808502 3.95198586031859 N -2.62649927541867 -5.84237637376673 4.67521824287071 C -1.95418984470621 -6.63371582087872 3.66070055575111 C -2.99397627936569 -7.18160143553416 2.67679262562336 H -1.39209718331684 -7.47260423418612 4.08431507578869 H -1.22492114840999 -6.01700531088772 3.10322035457487 H -3.64981339925325 -7.87114395944669 3.21627115065945 H -2.51437308911614 -7.73777329988526 1.85490475336857 H -6.92544212042947 -6.30503574592073 3.31764744337624 H -5.48050042466139 -6.90445776444288 4.13837098853301 H -5.63190111866168 -5.59847164878000 1.38287297705381 H -5.39716843918909 -7.33223253567840 1.69485637131386 H -3.00815683361872 -3.46299019452298 0.20593648413894 H -4.58634465903563 -3.76391786987096 0.92590180254956 H -2.11412417283483 -5.54750685041910 1.04846091683327 H -3.57738732297162 -5.85805205676139 0.08464527229208 C -3.34872862523800 -1.05945775783377 1.38938073517936 C -2.41136462844165 -2.03389970363141 2.13783551900663 C -2.09023007742908 -1.38651563864558 3.48607667521349 C -1.08104084266066 -2.16654175426427 1.34311649539566 C -0.04962598950789 -3.05130087778162 2.04125292489603 C 1.08842242407527 -3.50646128121276 1.11946652887435 C 0.68226260993346 -4.64594033323916 0.18553889969367 C 1.76690674392846 -4.88960494122150 -0.87191276049191 C 3.16825716751600 -4.61092523585095 -0.31339044634099 C 3.21234637744521 -4.91836786970952 1.17947206792696 C 2.29948657559866 -3.95760568471186 1.95321806009539 C -6.37203152200193 -2.89782821040221 5.32536579451946 C -6.76693143837199 -4.16185977174332 4.55909970983041 C -7.47337939151469 -5.08820959487836 5.57558910921198 C -7.78388617401450 -3.76676249722659 3.44960661050879 C -7.22302449885346 -2.72592182456967 2.48171134851054 C -7.98792177592717 -2.57824977642585 1.15731256915347 C -9.48062317936205 -2.32581606096753 1.37274805450149 C -10.14383050968747 -1.87366544352991 0.06524042542515 C -9.49847772129949 -2.54304687937558 -1.15564969829019 C -8.95375700986061 -3.91700619763122 -0.78094983876064 C -7.79894571952341 -3.78198753614054 0.21983294316583 C -3.23282295258183 -5.45950613917802 7.00661739305873 C -2.33380867067891 -6.24549226452090 6.04773195859195 C -2.65779718981597 -7.74345778623096 6.27403897587042 C -0.84602343541953 -6.00716565464645 6.41563542171132 C -0.43122099519969 -4.54234700888215 6.29897845151772 C 1.08700601006876 -4.33771142586571 6.26611624976975 C 1.75125932448316 -4.77253658723529 7.57507146061980 C 3.26039434989693 -4.54332134116006 7.53106558743273 C 3.57692640039784 -3.07723329132445 7.25416724342359 C 2.92568900252850 -2.63932249053754 5.94629397844220 C 1.41779063661353 -2.86799002279024 5.99900351759880 H -4.31613217589817 -1.04669662905464 1.88978341332715 H -3.49481516152714 -1.34015843544507 0.34853422533450 H -2.93360817382262 -0.05531861454083 1.41239372973464 H -1.51823771231565 -0.47383844337738 3.33561245659995 H -1.53253449424050 -2.07172565163439 4.11877715499527 H -3.01120099944309 -1.15663800150172 4.01545550163114 H -1.28005044626558 -2.56258985377544 0.34530129028120 H -0.66775013206024 -1.16536065204505 1.20702015087519 H -0.55871538829734 -3.92565895154183 2.46881372292134 H 0.38654900809038 -2.49346427225108 2.87110060390047 H 1.38039621939212 -2.65019344218548 0.50196388060749 H -0.26312648429080 -4.42046262515872 -0.31148740833466 H 0.53304756249929 -5.54924083778746 0.78288466715275 H 1.70383563464580 -5.92412292586637 -1.21703162161105 H 1.58968900466767 -4.24633251131624 -1.73638467351022 H 3.43136547999494 -3.56233130575996 -0.46448754871859 H 3.90629891856584 -5.21372926942952 -0.84607393338270 H 2.89357307474578 -5.95127059298089 1.33540877513040 H 4.23556732504576 -4.83418812918135 1.55059972004458 H 1.94584626123001 -4.44863914858749 2.86263966029569 H 2.86421325235809 -3.07488856867528 2.25924982180164 H -5.77931321095556 -3.16626491936705 6.19607872450835 H -5.74658215749335 -2.25708822156285 4.70904331103062 H -7.26213101927363 -2.35901470160326 5.64172758005288 H -8.19963616426809 -4.51767144529704 6.14831174338545 H -6.73336311821369 -5.49320038091200 6.26398038268641 H -7.99781876683161 -5.91312607145871 5.09811091471555 H -8.67877494246342 -3.37607587321766 3.93565343681759 H -8.08087782426817 -4.66079540231728 2.89742935401336 H -7.22030706421672 -1.75320753593810 2.97659634764184 H -6.17546683459636 -2.98292760686212 2.26953573770725 H -7.57686938851598 -1.69241132251004 0.65864735899787 H -9.62118658892488 -1.56162836038819 2.13898998258951 H -9.95098604895412 -3.24218237921858 1.73122683441906 H -10.06231589993888 -0.78947797538834 -0.03509240541778 H -11.20737227987578 -2.11823712539199 0.10261930702167 H -10.23102664102067 -2.63547066123445 -1.95979243858855 H -8.67686398233064 -1.92949563562441 -1.53120987412174 H -9.76109138306908 -4.50939213179107 -0.34584226234263 H -8.60785358355263 -4.44198965564048 -1.67427652761237 H -6.85682910029645 -3.66287683937897 -0.32259987135910 H -7.72843233430366 -4.70308338185604 0.80158542893299 H -2.93748789474629 -5.63739846531430 8.03771398829895 H -3.17214957869330 -4.39887930900876 6.77257635776697 H -4.27057851157641 -5.76830346958277 6.87188573761505 H -1.93673902602871 -8.40880451399592 5.80372577216527 H -2.65306261995157 -7.95480461815978 7.34043791102770 H -3.64988342995631 -7.96915890799343 5.88434775036269 H -0.68615161862545 -6.36656619934920 7.43330458024136 H -0.21425190792556 -6.60578227395176 5.75262374385678 H -0.84874550727949 -3.97578212500544 7.13195335672158 H -0.87971257663445 -4.13549415589963 5.38131345977766 H 1.50626670164696 -4.94036292749092 5.45038565139743 H 1.32011829777383 -4.19916658113402 8.39896659916709 H 1.55343229477973 -5.82935160364908 7.76177871526396 H 3.70739333350268 -4.84858772901441 8.48025021655891 H 3.69722302546104 -5.16181729993469 6.74250395766559 H 4.65861828474055 -2.93125160496838 7.20247199370398 H 3.19374984460115 -2.46297813255955 8.07239590834318 H 3.13361246683432 -1.58307180552355 5.76029299938095 H 3.35127044768457 -3.21545375051026 5.12089042425859 H 0.96065007268045 -2.55681765098902 5.05766159840875 H 0.98310461836068 -2.25543442525623 6.79200504398132 N -3.53310019122396 -3.14168345663592 5.19475769160881 Bond Distances (Angstroems) --------------------------- N1-C2=1.4555 N1-Mo8=1.9927 N1-C25=1.4660 C2-N1=1.4555 C2-C3=1.5285 C2-H20=1.0961 C2-H21=1.1056 C3-C2=1.5285 C3-N4=1.4479 C3-H22=1.0940 C3-H23=1.1042 N4-C3=1.4479 N4-C5=1.4483 N4-Mo8=2.4781 N4-C11=1.4514 C5-N4=1.4483 C5-C6=1.5303 C5-H18=1.0934 C5-H19=1.1037 C6-C5=1.5303 C6-N7=1.4538 C6-H16=1.0964 C6-H17=1.1065 N7-C6=1.4538 N7-Mo8=1.9769 N7-C36=1.4625 Mo8-N1=1.9927 Mo8-N4=2.4781 Mo8-N7=1.9769 Mo8-N9=1.9828 Mo8-N120=1.7159 N9-Mo8=1.9828 N9-C10=1.4517 N9-C47=1.4601 C10-N9=1.4517 C10-C11=1.5328 C10-H12=1.0950 C10-H13=1.1059 C11-N4=1.4514 C11-C10=1.5328 C11-H14=1.0939 C11-H15=1.1022 H12-C10=1.0950 H13-C10=1.1059 H14-C11=1.0939 H15-C11=1.1022 H16-C6=1.0964 H17-C6=1.1065 H18-C5=1.0934 H19-C5=1.1037 H20-C2=1.0961 H21-C2=1.1056 H22-C3=1.0940 H23-C3=1.1042 C24-C25=1.5454 C24-H57=1.0892 C24-H58=1.0879 C24-H59=1.0868 C25-N1=1.4660 C25-C24=1.5454 C25-C26=1.5297 C25-C27=1.5553 C26-C25=1.5297 C26-H60=1.0876 C26-H61=1.0867 C26-H62=1.0869 C27-C25=1.5553 C27-C28=1.5277 C27-H63=1.0918 C27-H64=1.0916 C28-C27=1.5277 C28-C29=1.5336 C28-H65=1.0984 C28-H66=1.0909 C29-C28=1.5336 C29-C30=1.5283 C29-C34=1.5380 C29-H67=1.0953 C30-C29=1.5283 C30-C31=1.5343 C30-H68=1.0916 C30-H69=1.0932 C31-C30=1.5343 C31-C32=1.5341 C31-H70=1.0924 C31-H71=1.0920 C32-C31=1.5341 C32-C33=1.5248 C32-H72=1.0916 C32-H73=1.0917 C33-C32=1.5248 C33-C34=1.5346 C33-H74=1.0922 C33-H75=1.0917 C34-C29=1.5380 C34-C33=1.5346 C34-H76=1.0923 C34-H77=1.0917 C35-C36=1.5300 C35-H78=1.0870 C35-H79=1.0870 C35-H80=1.0875 C36-N7=1.4625 C36-C35=1.5300 C36-C37=1.5461 C36-C38=1.5560 C37-C36=1.5461 C37-H81=1.0867 C37-H82=1.0888 C37-H83=1.0879 C38-C36=1.5560 C38-C39=1.5280 C38-H84=1.0907 C38-H85=1.0920 C39-C38=1.5280 C39-C40=1.5365 C39-H86=1.0914 C39-H87=1.0993 C40-C39=1.5365 C40-C41=1.5291 C40-C45=1.5374 C40-H88=1.0965 C41-C40=1.5291 C41-C42=1.5342 C41-H89=1.0913 C41-H90=1.0906 C42-C41=1.5342 C42-C43=1.5346 C42-H91=1.0919 C42-H92=1.0919 C43-C42=1.5346 C43-C44=1.5248 C43-H93=1.0917 C43-H94=1.0920 C44-C43=1.5248 C44-C45=1.5341 C44-H95=1.0918 C44-H96=1.0924 C45-C40=1.5374 C45-C44=1.5341 C45-H97=1.0936 C45-H98=1.0917 C46-C47=1.5315 C46-H99=1.0872 C46-H100=1.0878 C46-H101=1.0911 C47-N9=1.4601 C47-C46=1.5315 C47-C48=1.5492 C47-C49=1.5510 C48-C47=1.5492 C48-H102=1.0880 C48-H103=1.0872 C48-H104=1.0895 C49-C47=1.5510 C49-C50=1.5269 C49-H105=1.0910 C49-H106=1.0941 C50-C49=1.5269 C50-C51=1.5323 C50-H107=1.0905 C50-H108=1.0994 C51-C50=1.5323 C51-C52=1.5309 C51-C56=1.5300 C51-H109=1.0974 C52-C51=1.5309 C52-C53=1.5271 C52-H110=1.0924 C52-H111=1.0913 C53-C52=1.5271 C53-C54=1.5252 C53-H112=1.0927 C53-H113=1.0932 C54-C53=1.5252 C54-C55=1.5253 C54-H114=1.0927 C54-H115=1.0925 C55-C54=1.5253 C55-C56=1.5260 C55-H116=1.0925 C55-H117=1.0929 C56-C51=1.5300 C56-C55=1.5260 C56-H118=1.0918 C56-H119=1.0923 H57-C24=1.0892 H58-C24=1.0879 H59-C24=1.0868 H60-C26=1.0876 H61-C26=1.0867 H62-C26=1.0869 H63-C27=1.0918 H64-C27=1.0916 H65-C28=1.0984 H66-C28=1.0909 H67-C29=1.0953 H68-C30=1.0916 H69-C30=1.0932 H70-C31=1.0924 H71-C31=1.0920 H72-C32=1.0916 H73-C32=1.0917 H74-C33=1.0922 H75-C33=1.0917 H76-C34=1.0923 H77-C34=1.0917 H78-C35=1.0870 H79-C35=1.0870 H80-C35=1.0875 H81-C37=1.0867 H82-C37=1.0888 H83-C37=1.0879 H84-C38=1.0907 H85-C38=1.0920 H86-C39=1.0914 H87-C39=1.0993 H88-C40=1.0965 H89-C41=1.0913 H90-C41=1.0906 H91-C42=1.0919 H92-C42=1.0919 H93-C43=1.0917 H94-C43=1.0920 H95-C44=1.0918 H96-C44=1.0924 H97-C45=1.0936 H98-C45=1.0917 H99-C46=1.0872 H100-C46=1.0878 H101-C46=1.0911 H102-C48=1.0880 H103-C48=1.0872 H104-C48=1.0895 H105-C49=1.0910 H106-C49=1.0941 H107-C50=1.0905 H108-C50=1.0994 H109-C51=1.0974 H110-C52=1.0924 H111-C52=1.0913 H112-C53=1.0927 H113-C53=1.0932 H114-C54=1.0927 H115-C54=1.0925 H116-C55=1.0925 H117-C55=1.0929 H118-C56=1.0918 H119-C56=1.0923 N120-Mo8=1.7159 C H Rav=1.0927 sigma=0.0046 Rmin=1.0867 Rmax=1.1065 75 C C Rav=1.5340 sigma=0.0083 Rmin=1.5248 Rmax=1.5560 36 N C Rav=1.4552 sigma=0.0060 Rmin=1.4479 Rmax=1.4660 9 Mo N Rav=2.0293 sigma=0.2474 Rmin=1.7159 Rmax=2.4781 5 selected bond angles (degree) -------------------- Mo8-N1-C2=114.37 C25-N1-C2=112.26 C25-N1-Mo8=132.68 C3-C2-N1=111.07 H20-C2-N1=112.14 H20-C2-C3=107.21 H21-C2-N1=110.88 H21-C2-C3=109.15 H21-C2-H20=106.19 N4-C3-C2=109.27 H22-C3-C2=108.13 H22-C3-N4=108.82 H23-C3-C2=110.43 H23-C3-N4=111.99 H23-C3-H22=108.10 C5-N4-C3=113.91 Mo8-N4-C3=104.21 Mo8-N4-C5=102.88 C11-N4-C3=113.56 C11-N4-C5=114.36 C11-N4-Mo8=106.44 C6-C5-N4=109.32 H18-C5-N4=108.92 H18-C5-C6=108.25 H19-C5-N4=111.94 H19-C5-C6=110.36 H19-C5-H18=107.97 N7-C6-C5=111.47 H16-C6-C5=107.18 H16-C6-N7=111.98 H17-C6-C5=108.95 H17-C6-N7=110.43 H17-C6-H16=106.63 Mo8-N7-C6=113.30 C36-N7-C6=113.18 C36-N7-Mo8=133.17 N4-Mo8-N1= 77.27 N7-Mo8-N1=115.49 N7-Mo8-N4= 78.38 N9-Mo8-N1=121.02 N9-Mo8-N4= 75.02 N9-Mo8-N7=108.34 N120-Mo8-N1=103.24 N120-Mo8-N4=177.63 N120-Mo8-N7=103.37 N120-Mo8-N9=102.82 C10-N9-Mo8=114.04 C47-N9-Mo8=131.33 C47-N9-C10=114.43 C11-C10-N9=109.23 H12-C10-N9=112.64 H12-C10-C11=108.83 H13-C10-N9=110.71 H13-C10-C11=108.85 H13-C10-H12=106.48 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=309.92 C3-C2-N1-C25=138.16 H20-C2-N1-Mo8=189.99 H20-C2-N1-C25= 18.23 H21-C2-N1-Mo8= 71.47 H21-C2-N1-C25=259.71 N4-C3-C2-N1= 54.12 N4-C3-C2-H20=176.95 N4-C3-C2-H21=291.57 H22-C3-C2-N1=295.83 H22-C3-C2-H20= 58.65 H22-C3-C2-H21=173.27 H23-C3-C2-N1=177.74 H23-C3-C2-H20=300.57 H23-C3-C2-H21= 55.19 C5-N4-C3-C2= 80.09 C5-N4-C3-H22=197.96 C5-N4-C3-H23=317.40 Mo8-N4-C3-C2=328.76 Mo8-N4-C3-H22= 86.62 Mo8-N4-C3-H23=206.07 C11-N4-C3-C2=213.37 C11-N4-C3-H22=331.23 C11-N4-C3-H23= 90.67 C6-C5-N4-C3=215.76 C6-C5-N4-Mo8=327.90 C6-C5-N4-C11= 82.87 H18-C5-N4-C3=333.85 H18-C5-N4-Mo8= 85.99 H18-C5-N4-C11=200.96 H19-C5-N4-C3= 93.17 H19-C5-N4-Mo8=205.31 H19-C5-N4-C11=320.28 N7-C6-C5-N4= 55.74 N7-C6-C5-H18=297.23 N7-C6-C5-H19=179.27 H16-C6-C5-N4=178.60 H16-C6-C5-H18= 60.09 H16-C6-C5-H19=302.14 H17-C6-C5-N4=293.62 H17-C6-C5-H18=175.11 H17-C6-C5-H19= 57.15 Mo8-N7-C6-C5=309.69 Mo8-N7-C6-H16=189.62 Mo8-N7-C6-H17= 70.96 C36-N7-C6-C5=135.56 C36-N7-C6-H16= 15.49 C36-N7-C6-H17=256.82 N4-Mo8-N1-C2= 23.04 N4-Mo8-N1-C25=192.64 N7-Mo8-N1-C2=312.70 N7-Mo8-N1-C25=122.30 N9-Mo8-N1-C2= 86.61 N9-Mo8-N1-C25=256.21 N120-Mo8-N1-C2=200.66 N120-Mo8-N1-C25= 10.26 N1-Mo8-N4-C3= 5.89 N1-Mo8-N4-C5=246.76 N1-Mo8-N4-C11=126.20 N7-Mo8-N4-C3=125.69 N7-Mo8-N4-C5= 6.56 N7-Mo8-N4-C11=245.99 N9-Mo8-N4-C3=238.49 N9-Mo8-N4-C5=119.36 N9-Mo8-N4-C11=358.79 N120-Mo8-N4-C3=263.24 N120-Mo8-N4-C5=144.11 N120-Mo8-N4-C11= 23.54 N1-Mo8-N7-C6= 92.31 N1-Mo8-N7-C36=264.91 N4-Mo8-N7-C6= 22.63 N4-Mo8-N7-C36=195.23 N9-Mo8-N7-C6=312.88 N9-Mo8-N7-C36=125.49 N120-Mo8-N7-C6=204.28 N120-Mo8-N7-C36= 16.88 C10-N9-Mo8-N1=326.52 C10-N9-Mo8-N4= 31.23 C10-N9-Mo8-N7=103.27 C10-N9-Mo8-N120=212.25 C47-N9-Mo8-N1=141.01 C47-N9-Mo8-N4=205.73 C47-N9-Mo8-N7=277.77 C47-N9-Mo8-N120= 26.75 C11-C10-N9-Mo8=301.40 C11-C10-N9-C47=125.93 H12-C10-N9-Mo8=180.35 H12-C10-N9-C47= 4.89 H13-C10-N9-Mo8= 61.25 H13-C10-N9-C47=245.78 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 166 : : # electrons 262 : : 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 -140.5406450 -0.140541E+03 0.150E-04 1.63 0.0 T 2 -140.5406450 0.155919E-08 0.319E-04 1.63 28.6 T 3 -140.5406450 -0.191517E-08 0.447E-05 1.63 204.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6725988 -18.3023 ... ... ... ... 125 2.0000 -0.3821744 -10.3995 126 2.0000 -0.3467075 -9.4344 127 2.0000 -0.3415370 -9.2937 128 2.0000 -0.3295479 -8.9675 129 2.0000 -0.3146002 -8.5607 130 2.0000 -0.3094786 -8.4213 131 2.0000 -0.2723215 -7.4102 (HOMO) 132 -0.2124951 -5.7823 (LUMO) 133 -0.2031053 -5.5268 134 -0.1508696 -4.1054 135 -0.1363506 -3.7103 136 -0.0577313 -1.5709 ... ... ... 260 1.7431308 47.4330 ------------------------------------------------------------- HL-Gap 0.0598264 Eh 1.6280 eV Fermi-level -0.2424083 Eh -6.5963 eV SCC (total) 0 d, 0 h, 0 min, 0.110 sec SCC setup ... 0 min, 0.002 sec ( 2.047%) Dispersion ... 0 min, 0.002 sec ( 1.899%) classical contributions ... 0 min, 0.000 sec ( 0.239%) integral evaluation ... 0 min, 0.010 sec ( 9.312%) iterations ... 0 min, 0.028 sec ( 25.497%) molecular gradient ... 0 min, 0.066 sec ( 60.311%) printout ... 0 min, 0.001 sec ( 0.674%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -138.674258370852 Eh :: :: total w/o Gsasa/hb -138.636306700113 Eh :: :: gradient norm 0.000283333510 Eh/a0 :: :: HOMO-LUMO gap 1.627958928124 eV :: ::.................................................:: :: SCC energy -140.540645004973 Eh :: :: -> isotropic ES 0.112515807978 Eh :: :: -> anisotropic ES 0.039742305450 Eh :: :: -> anisotropic XC 0.090358313784 Eh :: :: -> dispersion -0.149640518357 Eh :: :: -> Gsolv -0.044457302908 Eh :: :: -> Gelec -0.006505632169 Eh :: :: -> Gsasa -0.042475550611 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.858257098564 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 : 0.00028 estimated CPU time 43.82 min estimated wall time 5.48 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -1.77 3.55 15.06 22.17 23.25 27.18 eigval : 32.18 37.18 40.37 41.75 45.46 57.15 eigval : 72.14 73.52 82.53 90.08 96.16 103.80 eigval : 117.01 121.43 133.54 144.66 150.35 154.86 eigval : 163.87 167.62 178.97 182.99 185.33 191.00 eigval : 194.80 200.14 204.92 207.99 212.69 213.17 eigval : 217.69 228.40 229.61 235.09 238.62 247.65 eigval : 249.75 254.67 260.81 267.10 271.60 279.84 eigval : 282.65 298.63 304.61 310.18 315.32 326.11 eigval : 330.34 342.20 351.68 362.30 368.04 375.03 eigval : 384.82 394.79 402.72 406.05 413.10 420.08 eigval : 424.79 429.68 434.64 441.10 452.33 459.81 eigval : 460.58 465.08 482.78 488.31 504.87 513.96 eigval : 519.24 527.32 532.06 534.20 542.15 556.69 eigval : 560.32 566.49 587.02 601.00 616.59 770.48 eigval : 783.72 793.19 794.03 796.94 799.97 804.30 eigval : 805.27 820.62 821.36 823.85 830.96 842.62 eigval : 869.11 869.48 895.33 900.41 902.58 908.07 eigval : 916.90 919.44 920.00 933.00 934.28 937.11 eigval : 939.47 944.23 945.25 947.70 949.42 951.24 eigval : 953.57 956.59 960.23 962.38 969.66 970.38 eigval : 977.65 979.36 981.95 986.63 988.80 993.97 eigval : 998.35 1000.34 1009.47 1017.49 1020.57 1034.83 eigval : 1040.85 1051.01 1053.54 1055.92 1064.48 1067.35 eigval : 1072.24 1076.24 1086.00 1087.12 1088.96 1092.90 eigval : 1096.91 1098.41 1104.49 1105.28 1106.53 1111.89 eigval : 1112.31 1117.18 1123.51 1128.50 1129.51 1138.13 eigval : 1143.59 1146.05 1151.09 1153.47 1154.21 1157.19 eigval : 1159.37 1160.47 1163.99 1167.79 1173.34 1179.22 eigval : 1193.14 1195.32 1195.43 1197.90 1202.60 1207.27 eigval : 1210.66 1221.54 1224.09 1227.07 1227.75 1230.32 eigval : 1232.11 1236.15 1241.30 1244.05 1250.54 1252.07 eigval : 1252.77 1255.11 1259.51 1261.16 1269.72 1272.25 eigval : 1274.25 1277.12 1278.83 1285.09 1288.88 1293.36 eigval : 1301.49 1304.89 1310.03 1315.44 1316.08 1316.46 eigval : 1321.32 1327.50 1331.80 1337.03 1337.40 1338.53 eigval : 1338.66 1342.57 1343.25 1346.65 1347.66 1350.13 eigval : 1351.76 1352.81 1353.30 1354.28 1358.43 1360.31 eigval : 1360.73 1361.46 1364.19 1365.18 1368.85 1369.36 eigval : 1382.63 1388.71 1389.53 1401.11 1403.72 1405.22 eigval : 1450.47 1452.99 1453.88 1463.86 1467.18 1467.83 eigval : 1475.33 1476.38 1476.73 1480.58 1482.63 1483.68 eigval : 1485.65 1486.21 1487.10 1487.39 1489.45 1490.14 eigval : 1490.87 1491.02 1492.26 1493.09 1495.22 1496.10 eigval : 1499.39 1499.78 1500.54 1501.35 1501.90 1502.03 eigval : 1503.22 1504.54 1505.94 1506.77 1507.36 1514.33 eigval : 1515.42 1516.22 1516.83 2766.98 2774.16 2777.01 eigval : 2817.75 2826.36 2842.11 2882.35 2887.42 2892.16 eigval : 2897.81 2911.48 2912.73 2917.66 2926.56 2931.35 eigval : 2943.26 2943.84 2945.77 2951.99 2956.05 2956.44 eigval : 2956.73 2957.14 2957.98 2958.98 2960.19 2960.30 eigval : 2960.81 2963.44 2965.43 2965.85 2967.02 2967.74 eigval : 2968.31 2970.51 2971.52 2972.12 2972.34 2975.95 eigval : 2976.14 2976.64 2977.20 2978.74 2978.88 2980.32 eigval : 2980.53 2982.52 2982.59 2983.36 2984.65 2984.97 eigval : 2985.07 2987.29 2987.36 2987.71 2990.54 2995.22 eigval : 2995.85 3002.54 3007.55 3011.16 3013.70 3014.39 eigval : 3014.84 3015.23 3019.34 3020.61 3021.92 3025.64 eigval : 3030.00 3036.13 3037.56 3039.17 3043.27 3044.93 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6725988 -18.3023 ... ... ... ... 119 2.0000 -0.4053960 -11.0314 120 2.0000 -0.4024892 -10.9523 121 2.0000 -0.4003438 -10.8939 122 2.0000 -0.3980092 -10.8304 123 2.0000 -0.3887803 -10.5793 124 2.0000 -0.3886751 -10.5764 125 2.0000 -0.3821745 -10.3995 126 2.0000 -0.3467075 -9.4344 127 2.0000 -0.3415370 -9.2937 128 2.0000 -0.3295479 -8.9675 129 2.0000 -0.3146000 -8.5607 130 2.0000 -0.3094785 -8.4213 131 2.0000 -0.2723215 -7.4102 (HOMO) 132 -0.2124949 -5.7823 (LUMO) 133 -0.2031052 -5.5268 134 -0.1508695 -4.1054 135 -0.1363504 -3.7103 136 -0.0577311 -1.5709 137 -0.0141780 -0.3858 138 0.0244217 0.6645 139 0.0261805 0.7124 140 0.0308557 0.8396 141 0.0362450 0.9863 142 0.0380338 1.0350 ... ... ... 260 1.7431314 47.4330 ------------------------------------------------------------- HL-Gap 0.0598266 Eh 1.6280 eV Fermi-level -0.2424082 Eh -6.5963 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.300 27.733 7.821 2 6 C 3.882 0.038 19.896 6.342 3 6 C 3.774 0.015 20.357 6.429 4 7 N 3.327 -0.138 23.970 7.272 5 6 C 3.777 0.014 20.368 6.430 6 6 C 3.911 0.036 19.910 6.342 7 7 N 2.674 -0.286 27.382 7.772 8 42 Mo 4.591 0.591 358.377 38.936 9 7 N 2.676 -0.293 27.560 7.797 10 6 C 3.896 0.037 19.900 6.341 11 6 C 3.767 0.013 20.403 6.438 12 1 H 0.924 0.028 2.619 2.531 13 1 H 0.922 0.023 2.695 2.567 14 1 H 0.924 0.043 2.413 2.429 15 1 H 0.923 0.017 2.783 2.609 16 1 H 0.924 0.025 2.653 2.547 17 1 H 0.922 0.021 2.718 2.578 18 1 H 0.924 0.047 2.362 2.403 19 1 H 0.923 0.013 2.835 2.633 20 1 H 0.924 0.024 2.673 2.557 21 1 H 0.922 0.018 2.768 2.602 22 1 H 0.924 0.047 2.364 2.404 23 1 H 0.923 0.013 2.843 2.637 24 6 C 3.758 -0.113 22.704 6.793 25 6 C 3.856 0.093 19.016 6.202 26 6 C 3.764 -0.122 22.884 6.819 27 6 C 3.805 -0.066 21.762 6.641 28 6 C 3.803 -0.053 21.531 6.606 29 6 C 3.853 -0.019 20.876 6.498 30 6 C 3.806 -0.051 21.476 6.597 31 6 C 3.803 -0.055 21.566 6.611 32 6 C 3.803 -0.056 21.584 6.614 33 6 C 3.803 -0.054 21.545 6.608 34 6 C 3.807 -0.058 21.619 6.619 35 6 C 3.765 -0.124 22.928 6.825 36 6 C 3.857 0.091 19.034 6.205 37 6 C 3.758 -0.112 22.696 6.792 38 6 C 3.804 -0.066 21.765 6.642 39 6 C 3.801 -0.057 21.595 6.616 40 6 C 3.852 -0.017 20.849 6.494 41 6 C 3.805 -0.060 21.652 6.624 42 6 C 3.803 -0.057 21.592 6.615 43 6 C 3.803 -0.056 21.576 6.613 44 6 C 3.803 -0.054 21.547 6.609 45 6 C 3.805 -0.051 21.493 6.600 46 6 C 3.766 -0.129 23.026 6.839 47 6 C 3.859 0.093 19.009 6.200 48 6 C 3.758 -0.107 22.587 6.776 49 6 C 3.805 -0.066 21.757 6.640 50 6 C 3.804 -0.064 21.720 6.635 51 6 C 3.854 -0.016 20.823 6.490 52 6 C 3.808 -0.061 21.661 6.625 53 6 C 3.805 -0.055 21.555 6.609 54 6 C 3.805 -0.057 21.589 6.615 55 6 C 3.805 -0.055 21.551 6.609 56 6 C 3.809 -0.060 21.640 6.622 57 1 H 0.925 0.043 2.412 2.429 58 1 H 0.925 0.029 2.594 2.519 59 1 H 0.925 0.043 2.407 2.426 60 1 H 0.925 0.047 2.361 2.403 61 1 H 0.925 0.067 2.118 2.276 62 1 H 0.925 0.073 2.056 2.242 63 1 H 0.924 0.025 2.656 2.549 64 1 H 0.924 0.035 2.510 2.478 65 1 H 0.923 0.032 2.561 2.503 66 1 H 0.924 0.037 2.487 2.466 67 1 H 0.924 0.033 2.539 2.492 68 1 H 0.924 0.020 2.733 2.585 69 1 H 0.924 0.022 2.710 2.575 70 1 H 0.924 0.026 2.640 2.541 71 1 H 0.924 0.027 2.633 2.538 72 1 H 0.924 0.033 2.551 2.498 73 1 H 0.924 0.027 2.624 2.533 74 1 H 0.924 0.030 2.593 2.518 75 1 H 0.924 0.028 2.612 2.527 76 1 H 0.924 0.028 2.612 2.527 77 1 H 0.924 0.030 2.591 2.517 78 1 H 0.925 0.071 2.074 2.252 79 1 H 0.925 0.073 2.054 2.241 80 1 H 0.925 0.048 2.346 2.395 81 1 H 0.925 0.045 2.386 2.415 82 1 H 0.925 0.040 2.444 2.445 83 1 H 0.925 0.030 2.589 2.516 84 1 H 0.924 0.038 2.477 2.461 85 1 H 0.924 0.026 2.639 2.541 86 1 H 0.924 0.037 2.490 2.468 87 1 H 0.923 0.039 2.464 2.455 88 1 H 0.924 0.030 2.593 2.518 89 1 H 0.924 0.031 2.569 2.507 90 1 H 0.924 0.035 2.520 2.483 91 1 H 0.924 0.028 2.610 2.526 92 1 H 0.924 0.029 2.601 2.522 93 1 H 0.924 0.027 2.623 2.533 94 1 H 0.924 0.030 2.588 2.516 95 1 H 0.924 0.033 2.550 2.497 96 1 H 0.924 0.025 2.664 2.552 97 1 H 0.924 0.015 2.805 2.619 98 1 H 0.924 0.022 2.698 2.569 99 1 H 0.925 0.044 2.391 2.418 100 1 H 0.925 0.104 1.751 2.069 101 1 H 0.924 0.044 2.397 2.421 102 1 H 0.925 0.027 2.627 2.535 103 1 H 0.925 0.041 2.430 2.438 104 1 H 0.925 0.031 2.568 2.506 105 1 H 0.924 0.035 2.518 2.482 106 1 H 0.924 0.024 2.675 2.558 107 1 H 0.924 0.041 2.435 2.440 108 1 H 0.923 0.051 2.307 2.375 109 1 H 0.924 0.022 2.703 2.571 110 1 H 0.924 0.033 2.542 2.493 111 1 H 0.924 0.028 2.610 2.526 112 1 H 0.924 0.026 2.640 2.541 113 1 H 0.924 0.028 2.610 2.526 114 1 H 0.924 0.026 2.648 2.545 115 1 H 0.924 0.032 2.560 2.502 116 1 H 0.924 0.027 2.630 2.536 117 1 H 0.924 0.031 2.579 2.511 118 1 H 0.924 0.025 2.661 2.551 119 1 H 0.924 0.033 2.540 2.492 120 7 N 0.857 -0.590 36.653 8.792 Mol. C6AA /au·bohr⁶ : 118373.797944 Mol. C8AA /au·bohr⁸ : 2906148.339011 Mol. α(0) /au : 521.324077 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 3.266 -- 8 Mo 1.025 2 C 1.005 25 C 0.983 2 6 C 3.993 -- 1 N 1.005 3 C 0.985 20 H 0.954 21 H 0.935 3 6 C 3.982 -- 4 N 0.992 2 C 0.985 23 H 0.966 22 H 0.958 4 7 N 3.324 -- 3 C 0.992 5 C 0.992 11 C 0.991 8 Mo 0.194 5 6 C 3.982 -- 4 N 0.992 6 C 0.984 19 H 0.966 18 H 0.957 6 6 C 3.994 -- 7 N 1.005 5 C 0.984 16 H 0.956 17 H 0.939 7 7 N 3.282 -- 8 Mo 1.048 6 C 1.005 36 C 0.984 8 42 Mo 7.138 -- 120 N 2.760 7 N 1.048 9 N 1.026 1 N 1.025 4 N 0.194 9 7 N 3.273 -- 8 Mo 1.026 10 C 1.007 47 C 0.986 10 6 C 3.993 -- 9 N 1.007 11 C 0.981 12 H 0.957 13 H 0.932 11 6 C 3.982 -- 4 N 0.991 10 C 0.981 15 H 0.967 14 H 0.963 12 1 H 0.999 -- 10 C 0.957 13 1 H 0.998 -- 10 C 0.932 14 1 H 0.998 -- 11 C 0.963 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.999 -- 6 C 0.956 17 1 H 0.999 -- 6 C 0.939 18 1 H 0.997 -- 5 C 0.957 19 1 H 0.999 -- 5 C 0.966 20 1 H 0.999 -- 2 C 0.954 21 1 H 0.999 -- 2 C 0.935 22 1 H 0.997 -- 3 C 0.958 23 1 H 0.999 -- 3 C 0.966 24 6 C 3.994 -- 59 H 0.985 58 H 0.983 25 C 0.977 57 H 0.976 25 6 C 3.980 -- 26 C 0.988 1 N 0.983 24 C 0.977 27 C 0.961 26 6 C 3.990 -- 25 C 0.988 60 H 0.982 62 H 0.959 61 H 0.951 27 6 C 3.995 -- 28 C 1.008 64 H 0.975 63 H 0.963 25 C 0.961 28 6 C 3.994 -- 27 C 1.008 29 C 0.994 66 H 0.969 65 H 0.944 29 6 C 3.994 -- 30 C 1.000 28 C 0.994 34 C 0.993 67 H 0.968 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.977 68 H 0.974 31 6 C 3.998 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.979 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.980 75 H 0.979 34 6 C 3.996 -- 33 C 1.004 29 C 0.993 77 H 0.981 76 H 0.977 35 6 C 3.990 -- 36 C 0.987 80 H 0.982 78 H 0.963 79 H 0.947 36 6 C 3.979 -- 35 C 0.987 7 N 0.984 37 C 0.977 38 C 0.959 37 6 C 3.994 -- 81 H 0.985 83 H 0.982 82 H 0.978 36 C 0.977 38 6 C 3.995 -- 39 C 1.009 84 H 0.975 85 H 0.963 36 C 0.959 39 6 C 3.994 -- 38 C 1.009 40 C 0.993 86 H 0.975 87 H 0.938 40 6 C 3.994 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.969 41 6 C 3.996 -- 42 C 1.004 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.998 -- 43 C 1.004 41 C 1.004 91 H 0.981 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.979 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.995 97 H 0.980 98 H 0.971 46 6 C 3.988 -- 47 C 0.987 99 H 0.983 101 H 0.963 100 H 0.925 47 6 C 3.980 -- 46 C 0.987 9 N 0.986 48 C 0.975 49 C 0.961 48 6 C 3.995 -- 103 H 0.985 102 H 0.980 104 H 0.980 47 C 0.975 49 6 C 3.994 -- 50 C 1.007 105 H 0.974 106 H 0.971 47 C 0.961 50 6 C 3.992 -- 49 C 1.007 51 C 0.995 107 H 0.974 108 H 0.935 51 6 C 3.995 -- 52 C 0.997 56 C 0.997 50 C 0.995 109 H 0.966 52 6 C 3.996 -- 53 C 1.008 51 C 0.997 110 H 0.976 111 H 0.975 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 116 H 0.978 117 H 0.977 56 6 C 3.996 -- 55 C 1.008 51 C 0.997 119 H 0.976 118 H 0.971 57 1 H 0.997 -- 24 C 0.976 58 1 H 0.999 -- 24 C 0.983 59 1 H 0.998 -- 24 C 0.985 60 1 H 0.997 -- 26 C 0.982 61 1 H 0.995 -- 26 C 0.951 62 1 H 0.994 -- 26 C 0.959 63 1 H 0.999 -- 27 C 0.963 64 1 H 0.998 -- 27 C 0.975 65 1 H 0.998 -- 28 C 0.944 66 1 H 0.998 -- 28 C 0.969 67 1 H 0.998 -- 29 C 0.968 68 1 H 0.999 -- 30 C 0.974 69 1 H 0.999 -- 30 C 0.977 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.979 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.980 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.977 77 1 H 0.999 -- 34 C 0.981 78 1 H 0.994 -- 35 C 0.963 79 1 H 0.994 -- 35 C 0.947 80 1 H 0.997 -- 35 C 0.982 81 1 H 0.998 -- 37 C 0.985 82 1 H 0.998 -- 37 C 0.978 83 1 H 0.999 -- 37 C 0.982 84 1 H 0.998 -- 38 C 0.975 85 1 H 0.999 -- 38 C 0.963 86 1 H 0.998 -- 39 C 0.975 87 1 H 0.997 -- 39 C 0.938 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.981 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.979 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.980 98 1 H 0.999 -- 45 C 0.971 99 1 H 0.998 -- 46 C 0.983 100 1 H 0.988 -- 46 C 0.925 101 1 H 0.997 -- 46 C 0.963 102 1 H 0.999 -- 48 C 0.980 103 1 H 0.998 -- 48 C 0.985 104 1 H 0.998 -- 48 C 0.980 105 1 H 0.998 -- 49 C 0.974 106 1 H 0.999 -- 49 C 0.971 107 1 H 0.998 -- 50 C 0.974 108 1 H 0.996 -- 50 C 0.935 109 1 H 0.999 -- 51 C 0.966 110 1 H 0.999 -- 52 C 0.976 111 1 H 0.999 -- 52 C 0.975 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.977 118 1 H 0.999 -- 56 C 0.971 119 1 H 0.999 -- 56 C 0.976 120 7 N 2.999 -- 8 Mo 2.760 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.141 -0.696 -1.001 full: -0.290 -2.189 -2.460 8.401 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 9.906 8.486 14.955 8.308 1.277 -24.861 q+dip: 6.880 26.855 52.094 20.345 3.122 -58.974 full: 7.617 26.375 51.406 20.799 2.777 -59.023 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 710.0075609 center of mass at/Å : -2.9202476 -4.1812565 3.3076756 moments of inertia/u·Å² : 0.5110271E+04 0.1178979E+05 0.1394902E+05 rotational constants/cm⁻¹ : 0.3298774E-02 0.1429850E-02 0.1208517E-02 * 118 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4555125 2 6 C 3 6 C 1.5285157 3 6 C 4 7 N 1.4478914 4 7 N 5 6 C 1.4483071 5 6 C 6 6 C 1.5302609 6 6 C 7 7 N 1.4537575 1 7 N 8 42 Mo 1.9926666 (max) 7 7 N 8 42 Mo 1.9769381 8 42 Mo 9 7 N 1.9827664 9 7 N 10 6 C 1.4517109 4 7 N 11 6 C 1.4513785 10 6 C 11 6 C 1.5327784 10 6 C 12 1 H 1.0950486 10 6 C 13 1 H 1.1058703 11 6 C 14 1 H 1.0939052 11 6 C 15 1 H 1.1022006 6 6 C 16 1 H 1.0964238 6 6 C 17 1 H 1.1064879 5 6 C 18 1 H 1.0934423 5 6 C 19 1 H 1.1037401 2 6 C 20 1 H 1.0961329 2 6 C 21 1 H 1.1055763 3 6 C 22 1 H 1.0939568 3 6 C 23 1 H 1.1042459 1 7 N 25 6 C 1.4660203 25 6 C 26 6 C 1.5297020 27 6 C 28 6 C 1.5277468 28 6 C 29 6 C 1.5336283 29 6 C 30 6 C 1.5282668 30 6 C 31 6 C 1.5342848 31 6 C 32 6 C 1.5340772 32 6 C 33 6 C 1.5248291 29 6 C 34 6 C 1.5379693 33 6 C 34 6 C 1.5346206 7 7 N 36 6 C 1.4624735 35 6 C 36 6 C 1.5299954 38 6 C 39 6 C 1.5279846 39 6 C 40 6 C 1.5365245 40 6 C 41 6 C 1.5291478 41 6 C 42 6 C 1.5342297 42 6 C 43 6 C 1.5346416 43 6 C 44 6 C 1.5247574 40 6 C 45 6 C 1.5373890 44 6 C 45 6 C 1.5340749 9 7 N 47 6 C 1.4601248 46 6 C 47 6 C 1.5314903 49 6 C 50 6 C 1.5268805 50 6 C 51 6 C 1.5323085 51 6 C 52 6 C 1.5309048 52 6 C 53 6 C 1.5270773 53 6 C 54 6 C 1.5252147 54 6 C 55 6 C 1.5252570 51 6 C 56 6 C 1.5299834 55 6 C 56 6 C 1.5260488 24 6 C 57 1 H 1.0892362 24 6 C 58 1 H 1.0878859 24 6 C 59 1 H 1.0868074 26 6 C 60 1 H 1.0875636 26 6 C 61 1 H 1.0866680 (min) 26 6 C 62 1 H 1.0868640 27 6 C 63 1 H 1.0918307 27 6 C 64 1 H 1.0916480 28 6 C 65 1 H 1.0984000 28 6 C 66 1 H 1.0909068 29 6 C 67 1 H 1.0953324 30 6 C 68 1 H 1.0916209 30 6 C 69 1 H 1.0931784 31 6 C 70 1 H 1.0923885 31 6 C 71 1 H 1.0920245 32 6 C 72 1 H 1.0916070 32 6 C 73 1 H 1.0917098 33 6 C 74 1 H 1.0921634 33 6 C 75 1 H 1.0916974 34 6 C 76 1 H 1.0923476 34 6 C 77 1 H 1.0916782 35 6 C 78 1 H 1.0869749 35 6 C 79 1 H 1.0870089 35 6 C 80 1 H 1.0875119 37 6 C 81 1 H 1.0867263 37 6 C 82 1 H 1.0888179 37 6 C 83 1 H 1.0878922 38 6 C 84 1 H 1.0907354 38 6 C 85 1 H 1.0919702 39 6 C 86 1 H 1.0913715 39 6 C 87 1 H 1.0992942 40 6 C 88 1 H 1.0965131 41 6 C 89 1 H 1.0912689 41 6 C 90 1 H 1.0906309 42 6 C 91 1 H 1.0918672 42 6 C 92 1 H 1.0919404 43 6 C 93 1 H 1.0917032 43 6 C 94 1 H 1.0920348 44 6 C 95 1 H 1.0918007 44 6 C 96 1 H 1.0923780 45 6 C 97 1 H 1.0936200 45 6 C 98 1 H 1.0917078 46 6 C 99 1 H 1.0872115 46 6 C 100 1 H 1.0878354 46 6 C 101 1 H 1.0910753 48 6 C 102 1 H 1.0880284 48 6 C 103 1 H 1.0871508 48 6 C 104 1 H 1.0895116 49 6 C 105 1 H 1.0910447 49 6 C 106 1 H 1.0941032 50 6 C 107 1 H 1.0904907 50 6 C 108 1 H 1.0994468 51 6 C 109 1 H 1.0974448 52 6 C 110 1 H 1.0924464 52 6 C 111 1 H 1.0912623 53 6 C 112 1 H 1.0926790 53 6 C 113 1 H 1.0932457 54 6 C 114 1 H 1.0927217 54 6 C 115 1 H 1.0925347 55 6 C 116 1 H 1.0924716 55 6 C 117 1 H 1.0928577 56 6 C 118 1 H 1.0917557 56 6 C 119 1 H 1.0922582 8 42 Mo 120 7 N 1.7158988 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0926925 1.1064879 1.0866680 6 C 6 C 30 1.5306863 1.5379693 1.5247574 6 C 7 N 9 1.4552418 1.4660203 1.4478914 7 N 42 Mo 4 1.9170675 1.9926666 1.7158988 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -1.77 3.55 15.06 22.17 23.25 27.18 eigval : 32.18 37.18 40.37 41.75 45.46 57.15 eigval : 72.14 73.52 82.53 90.08 96.16 103.80 eigval : 117.01 121.43 133.54 144.66 150.35 154.86 eigval : 163.87 167.62 178.97 182.99 185.33 191.00 eigval : 194.80 200.14 204.92 207.99 212.69 213.17 eigval : 217.69 228.40 229.61 235.09 238.62 247.65 eigval : 249.75 254.67 260.81 267.10 271.60 279.84 eigval : 282.65 298.63 304.61 310.18 315.32 326.11 eigval : 330.34 342.20 351.68 362.30 368.04 375.03 eigval : 384.82 394.79 402.72 406.05 413.10 420.08 eigval : 424.79 429.68 434.64 441.10 452.33 459.81 eigval : 460.58 465.08 482.78 488.31 504.87 513.96 eigval : 519.24 527.32 532.06 534.20 542.15 556.69 eigval : 560.32 566.49 587.02 601.00 616.59 770.48 eigval : 783.72 793.19 794.03 796.94 799.97 804.30 eigval : 805.27 820.62 821.36 823.85 830.96 842.62 eigval : 869.11 869.48 895.33 900.41 902.58 908.07 eigval : 916.90 919.44 920.00 933.00 934.28 937.11 eigval : 939.47 944.23 945.25 947.70 949.42 951.24 eigval : 953.57 956.59 960.23 962.38 969.66 970.38 eigval : 977.65 979.36 981.95 986.63 988.80 993.97 eigval : 998.35 1000.34 1009.47 1017.49 1020.57 1034.83 eigval : 1040.85 1051.01 1053.54 1055.92 1064.48 1067.35 eigval : 1072.24 1076.24 1086.00 1087.12 1088.96 1092.90 eigval : 1096.91 1098.41 1104.49 1105.28 1106.53 1111.89 eigval : 1112.31 1117.18 1123.51 1128.50 1129.51 1138.13 eigval : 1143.59 1146.05 1151.09 1153.47 1154.21 1157.19 eigval : 1159.37 1160.47 1163.99 1167.79 1173.34 1179.22 eigval : 1193.14 1195.32 1195.43 1197.90 1202.60 1207.27 eigval : 1210.66 1221.54 1224.09 1227.07 1227.75 1230.32 eigval : 1232.11 1236.15 1241.30 1244.05 1250.54 1252.07 eigval : 1252.77 1255.11 1259.51 1261.16 1269.72 1272.25 eigval : 1274.25 1277.12 1278.83 1285.09 1288.88 1293.36 eigval : 1301.49 1304.89 1310.03 1315.44 1316.08 1316.46 eigval : 1321.32 1327.50 1331.80 1337.03 1337.40 1338.53 eigval : 1338.66 1342.57 1343.25 1346.65 1347.66 1350.13 eigval : 1351.76 1352.81 1353.30 1354.28 1358.43 1360.31 eigval : 1360.73 1361.46 1364.19 1365.18 1368.85 1369.36 eigval : 1382.63 1388.71 1389.53 1401.11 1403.72 1405.22 eigval : 1450.47 1452.99 1453.88 1463.86 1467.18 1467.83 eigval : 1475.33 1476.38 1476.73 1480.58 1482.63 1483.68 eigval : 1485.65 1486.21 1487.10 1487.39 1489.45 1490.14 eigval : 1490.87 1491.02 1492.26 1493.09 1495.22 1496.10 eigval : 1499.39 1499.78 1500.54 1501.35 1501.90 1502.03 eigval : 1503.22 1504.54 1505.94 1506.77 1507.36 1514.33 eigval : 1515.42 1516.22 1516.83 2766.98 2774.16 2777.01 eigval : 2817.75 2826.36 2842.11 2882.35 2887.42 2892.16 eigval : 2897.81 2911.48 2912.73 2917.66 2926.56 2931.35 eigval : 2943.26 2943.84 2945.77 2951.99 2956.05 2956.44 eigval : 2956.73 2957.14 2957.98 2958.98 2960.19 2960.30 eigval : 2960.81 2963.44 2965.43 2965.85 2967.02 2967.74 eigval : 2968.31 2970.51 2971.52 2972.12 2972.34 2975.95 eigval : 2976.14 2976.64 2977.20 2978.74 2978.88 2980.32 eigval : 2980.53 2982.52 2982.59 2983.36 2984.65 2984.97 eigval : 2985.07 2987.29 2987.36 2987.71 2990.54 2995.22 eigval : 2995.85 3002.54 3007.55 3011.16 3013.70 3014.39 eigval : 3014.84 3015.23 3019.34 3020.61 3021.92 3025.64 eigval : 3030.00 3036.13 3037.56 3039.17 3043.27 3044.93 reduced masses (amu) 1: 19.10 2: 19.08 3: 16.80 4: 13.77 5: 10.98 6: 20.39 7: 13.06 8: 13.13 9: 11.67 10: 11.81 11: 14.13 12: 11.39 13: 9.27 14: 12.73 15: 12.68 16: 13.94 17: 9.53 18: 14.07 19: 9.47 20: 9.48 21: 11.81 22: 9.77 23: 11.61 24: 10.63 25: 17.81 26: 10.38 27: 9.10 28: 8.83 29: 13.31 30: 9.87 31: 17.49 32: 12.26 33: 10.91 34: 15.45 35: 12.49 36: 11.41 37: 9.88 38: 6.08 39: 8.07 40: 8.64 41: 11.13 42: 10.13 43: 15.00 44: 10.15 45: 6.76 46: 14.65 47: 17.99 48: 12.00 49: 6.36 50: 11.38 51: 10.01 52: 6.83 53: 7.46 54: 17.31 55: 19.11 56: 18.43 57: 16.79 58: 23.03 59: 7.77 60: 7.44 61: 9.30 62: 7.93 63: 8.43 64: 10.55 65: 11.05 66: 9.05 67: 9.33 68: 9.60 69: 8.76 70: 8.74 71: 8.60 72: 8.41 73: 9.20 74: 8.87 75: 8.94 76: 9.34 77: 9.36 78: 9.99 79: 8.23 80: 9.76 81: 8.48 82: 9.17 83: 9.48 84: 8.66 85: 9.40 86: 9.27 87: 9.85 88: 9.18 89: 10.17 90: 9.13 91: 8.75 92: 9.21 93: 7.75 94: 7.56 95: 8.49 96: 7.29 97: 3.75 98: 4.08 99: 3.97 100: 5.91 101: 3.47 102: 7.29 103: 7.90 104: 4.58 105: 6.38 106: 8.76 107: 6.04 108: 7.25 109: 6.83 110: 6.68 111: 6.07 112: 7.77 113: 7.93 114: 7.82 115: 7.51 116: 6.57 117: 6.65 118: 6.26 119: 3.90 120: 5.58 121: 7.03 122: 6.29 123: 4.98 124: 5.17 125: 6.23 126: 5.87 127: 6.71 128: 7.85 129: 7.44 130: 7.44 131: 7.36 132: 7.21 133: 6.62 134: 6.65 135: 7.25 136: 7.11 137: 6.33 138: 5.03 139: 5.82 140: 6.60 141: 4.48 142: 5.19 143: 5.33 144: 7.90 145: 7.38 146: 9.90 147: 22.59 148: 9.12 149: 9.78 150: 7.15 151: 1.68 152: 9.21 153: 7.55 154: 5.78 155: 6.76 156: 6.66 157: 8.78 158: 9.41 159: 6.70 160: 7.07 161: 6.95 162: 3.64 163: 5.83 164: 2.13 165: 6.67 166: 7.26 167: 6.61 168: 7.69 169: 7.77 170: 8.02 171: 7.27 172: 8.02 173: 6.87 174: 5.70 175: 7.55 176: 6.79 177: 7.40 178: 8.12 179: 7.03 180: 7.52 181: 5.07 182: 6.88 183: 6.09 184: 6.07 185: 5.11 186: 5.06 187: 6.07 188: 5.69 189: 4.04 190: 5.27 191: 4.20 192: 6.92 193: 4.38 194: 4.73 195: 3.26 196: 3.44 197: 3.73 198: 5.16 199: 2.82 200: 2.91 201: 4.55 202: 4.43 203: 3.57 204: 5.10 205: 4.42 206: 4.98 207: 5.90 208: 3.88 209: 3.77 210: 3.46 211: 3.62 212: 3.37 213: 3.88 214: 3.26 215: 3.73 216: 3.56 217: 3.47 218: 3.86 219: 3.61 220: 4.19 221: 4.21 222: 4.27 223: 4.31 224: 4.45 225: 4.65 226: 3.73 227: 4.55 228: 4.81 229: 4.34 230: 4.37 231: 4.93 232: 4.88 233: 4.73 234: 5.11 235: 4.95 236: 4.83 237: 4.96 238: 5.48 239: 4.80 240: 5.29 241: 3.21 242: 3.17 243: 3.15 244: 2.98 245: 3.01 246: 3.02 247: 1.61 248: 1.62 249: 1.68 250: 1.90 251: 1.87 252: 1.85 253: 1.72 254: 1.81 255: 1.80 256: 1.85 257: 1.82 258: 1.76 259: 1.88 260: 1.80 261: 1.84 262: 1.81 263: 1.93 264: 1.86 265: 1.86 266: 1.86 267: 1.88 268: 1.73 269: 1.76 270: 1.91 271: 1.68 272: 1.85 273: 1.92 274: 1.82 275: 1.84 276: 1.87 277: 1.89 278: 1.75 279: 1.86 280: 1.71 281: 1.68 282: 1.93 283: 1.88 284: 1.85 285: 1.70 286: 1.75 287: 1.74 288: 1.74 289: 1.71 290: 1.71 291: 1.72 292: 1.75 293: 1.75 294: 1.74 295: 1.74 296: 1.75 297: 1.64 298: 1.63 299: 1.75 300: 1.66 301: 1.82 302: 1.89 303: 1.91 304: 1.93 305: 1.92 306: 1.94 307: 1.93 308: 1.71 309: 1.89 310: 1.94 311: 1.88 312: 1.85 313: 1.75 314: 1.95 315: 1.89 316: 1.72 317: 1.77 318: 1.95 319: 1.90 320: 1.62 321: 1.54 322: 1.59 323: 1.81 324: 1.64 325: 1.80 326: 1.61 327: 1.62 328: 1.59 329: 1.63 330: 1.75 331: 1.63 332: 1.55 333: 1.65 334: 1.51 335: 1.59 336: 1.56 337: 1.61 338: 1.62 339: 1.62 340: 1.57 341: 1.54 342: 1.55 343: 1.70 344: 1.78 345: 1.57 346: 1.80 347: 1.70 348: 1.71 349: 1.82 350: 1.87 351: 1.71 352: 1.78 353: 1.83 354: 1.91 355: 1.92 356: 1.53 357: 1.54 358: 1.54 359: 1.56 360: 1.53 IR intensities (km·mol⁻¹) 1: 0.20 2: 0.10 3: 0.20 4: 0.01 5: 0.23 6: 0.08 7: 0.28 8: 0.17 9: 0.35 10: 0.32 11: 0.51 12: 0.40 13: 0.15 14: 0.50 15: 0.34 16: 0.42 17: 0.10 18: 0.08 19: 0.07 20: 0.29 21: 0.20 22: 0.13 23: 0.99 24: 0.75 25: 0.36 26: 0.21 27: 0.37 28: 0.20 29: 0.58 30: 0.49 31: 0.23 32: 0.11 33: 0.77 34: 4.22 35: 1.53 36: 5.51 37: 1.67 38: 0.22 39: 0.02 40: 2.39 41: 1.21 42: 1.04 43: 4.87 44: 4.03 45: 0.36 46: 4.51 47: 9.49 48: 9.30 49: 1.24 50: 12.16 51: 20.20 52: 2.61 53: 3.43 54: 17.38 55: 15.95 56: 31.99 57: 12.00 58: 37.49 59: 4.96 60: 5.77 61: 12.43 62: 7.64 63: 10.53 64: 24.38 65: 15.15 66: 2.64 67: 0.57 68: 5.21 69: 8.76 70: 9.48 71: 2.23 72: 3.21 73: 4.95 74: 2.90 75: 0.41 76: 7.29 77: 1.64 78: 2.34 79: 1.51 80: 1.91 81: 7.46 82: 2.09 83: 1.29 84: 6.72 85: 4.87 86: 2.21 87: 23.51 88: 24.06 89: 28.62 90: 3.86 91: 3.65 92: 0.74 93: 1.77 94: 1.03 95: 3.60 96: 21.33 97: 5.04 98: 9.06 99: 0.28 100: 9.92 101: 14.88 102: 34.83 103: 21.58 104: 0.11 105: 4.86 106: 3.17 107: 1.93 108: 4.95 109: 21.71 110: 24.66 111: 6.85 112: 3.98 113: 14.55 114: 1.05 115: 1.09 116: 1.56 117: 2.33 118: 0.89 119: 6.46 120: 0.65 121: 1.12 122: 1.21 123: 6.84 124: 4.04 125: 2.55 126: 2.94 127: 4.63 128: 1.05 129: 0.70 130: 0.81 131: 0.98 132: 0.49 133: 8.32 134: 3.23 135: 9.39 136: 36.91 137: 32.62 138: 5.09 139: 8.06 140: 24.26 141: 2.83 142: 1.98 143: 5.00 144: 0.80 145: 1.53 146: 0.81 147: 50.05 148: 7.14 149: 28.24 150: 3.99 151: 0.04 152: 2.69 153: 9.29 154: 14.71 155: 15.55 156: 5.36 157: 14.79 158: 65.60 159: 8.51 160: 22.31 161: 3.90 162: 0.52 163: 5.96 164: 1.14 165: 6.71 166: 7.27 167: 12.87 168: 10.26 169: 1.28 170: 7.82 171: 74.08 172: 5.92 173: 10.43 174: 3.52 175: 7.75 176: 11.17 177: 31.67 178: 34.31 179: 6.74 180: 16.24 181: 23.20 182:100.61 183: 23.34 184: 73.86 185: 28.24 186: 1.51 187: 13.61 188: 28.85 189: 18.13 190: 24.10 191: 3.16 192: 19.40 193: 1.87 194: 14.30 195: 1.98 196: 27.55 197: 0.25 198: 13.65 199: 2.91 200: 0.90 201: 8.88 202: 10.46 203: 1.46 204: 4.67 205: 1.48 206: 16.34 207: 23.09 208: 23.63 209: 17.15 210: 15.66 211: 1.45 212: 4.20 213: 9.66 214: 2.64 215: 6.94 216: 19.44 217: 1.73 218: 15.88 219: 2.21 220: 0.80 221: 28.29 222: 7.76 223: 8.85 224: 6.06 225: 3.50 226: 1.85 227: 16.23 228: 2.51 229: 8.46 230: 16.75 231: 5.36 232: 3.88 233: 3.48 234: 1.45 235: 1.68 236: 1.49 237: 0.71 238: 1.18 239: 1.79 240: 2.67 241: 9.72 242: 2.68 243: 6.14 244: 6.33 245: 4.17 246: 3.91 247: 0.45 248: 0.54 249: 10.97 250: 3.01 251: 2.54 252: 6.33 253: 8.69 254: 4.79 255: 2.37 256: 5.02 257: 4.18 258: 7.48 259: 1.01 260: 0.40 261: 0.84 262: 0.53 263: 1.62 264: 0.75 265: 0.14 266: 1.30 267: 0.52 268: 1.11 269: 0.22 270: 1.40 271: 1.87 272: 5.76 273: 3.77 274: 10.18 275: 5.61 276: 1.47 277: 2.26 278: 2.81 279: 3.20 280: 2.27 281: 8.25 282: 0.72 283: 1.95 284: 4.66 285: 0.37 286: 72.02 287: 67.42 288:116.73 289: 77.65 290:126.93 291:148.25 292: 96.33 293: 55.75 294: 69.53 295: 92.54 296: 41.91 297: 91.55 298: 85.12 299: 45.63 300: 51.84 301: 70.77 302: 56.22 303: 25.57 304: 31.10 305: 34.10 306: 6.18 307: 18.51 308: 38.97 309: 36.94 310: 27.04 311: 23.12 312: 24.06 313: 38.94 314: 82.36 315: 3.48 316: 21.90 317: 46.57 318: 39.93 319: 31.06 320: 78.14 321: 63.32 322: 69.40 323: 58.20 324:233.66 325: 61.28 326:162.67 327: 32.23 328: 53.60 329: 52.32 330: 40.36 331:243.77 332:231.16 333: 59.00 334: 14.29 335:260.02 336:116.26 337: 66.74 338: 79.20 339:173.96 340:138.99 341: 88.91 342:137.48 343: 68.63 344: 72.83 345: 27.74 346: 58.42 347: 71.11 348: 99.39 349: 25.05 350: 51.54 351: 53.49 352: 54.20 353: 81.18 354: 38.33 355: 18.72 356: 90.41 357: 82.47 358: 86.21 359: 29.83 360: 29.64 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 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 1.7663885960030972 ................................................... : SETUP : :.................................................: : # frequencies 354 : : # 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 1.77 -3.41559 ( 0.00%) -2.04664 (100.00%) -2.04664 2 3.55 -3.00128 ( 0.00%) -1.83962 (100.00%) -1.83965 3 15.06 -2.14587 ( 0.82%) -1.41195 ( 99.18%) -1.41795 4 22.17 -1.91697 ( 3.72%) -1.29744 ( 96.28%) -1.32050 5 23.25 -1.88888 ( 4.47%) -1.28338 ( 95.53%) -1.31042 6 27.18 -1.79648 ( 8.03%) -1.23713 ( 91.97%) -1.28203 7 32.18 -1.69665 ( 14.64%) -1.18713 ( 85.36%) -1.26171 8 37.18 -1.61115 ( 23.42%) -1.14428 ( 76.58%) -1.25362 9 40.37 -1.56261 ( 29.82%) -1.11994 ( 70.18%) -1.25193 10 41.75 -1.54275 ( 32.70%) -1.10998 ( 67.30%) -1.25151 11 45.46 -1.49242 ( 40.60%) -1.08472 ( 59.40%) -1.25025 12 57.15 -1.35753 ( 63.06%) -1.01694 ( 36.94%) -1.23171 13 72.14 -1.22065 ( 81.25%) -0.94795 ( 18.75%) -1.16952 14 73.52 -1.20952 ( 82.38%) -0.94232 ( 17.62%) -1.16244 15 82.53 -1.14185 ( 88.13%) -0.90809 ( 11.87%) -1.11410 16 90.08 -1.09072 ( 91.33%) -0.88215 ( 8.67%) -1.07264 17 96.16 -1.05267 ( 93.19%) -0.86281 ( 6.81%) -1.03974 18 103.80 -1.00827 ( 94.89%) -0.84017 ( 5.11%) -0.99968 19 117.01 -0.93891 ( 96.77%) -0.80466 ( 3.23%) -0.93458 20 121.43 -0.91757 ( 97.21%) -0.79370 ( 2.79%) -0.91411 21 133.54 -0.86297 ( 98.07%) -0.76553 ( 1.93%) -0.86109 22 144.66 -0.81733 ( 98.59%) -0.74184 ( 1.41%) -0.81627 23 150.35 -0.79541 ( 98.79%) -0.73041 ( 1.21%) -0.79463 24 154.86 -0.77865 ( 98.93%) -0.72164 ( 1.07%) -0.77803 25 163.87 -0.74677 ( 99.14%) -0.70490 ( 0.86%) -0.74641 26 167.62 -0.73405 ( 99.21%) -0.69819 ( 0.79%) -0.73376 27 178.97 -0.69742 ( 99.39%) -0.67879 ( 0.61%) -0.69731 28 182.99 -0.68504 ( 99.45%) -0.67220 ( 0.55%) -0.68497 29 185.33 -0.67801 ( 99.47%) -0.66844 ( 0.53%) -0.67795 30 191.00 -0.66133 ( 99.53%) -0.65951 ( 0.47%) -0.66132 31 194.80 -0.65045 ( 99.57%) -0.65367 ( 0.43%) -0.65047 32 200.14 -0.63559 ( 99.61%) -0.64566 ( 0.39%) -0.63563 33 204.92 -0.62269 ( 99.65%) -0.63868 ( 0.35%) -0.62274 34 207.99 -0.61455 ( 99.67%) -0.63426 ( 0.33%) -0.61461 35 212.69 -0.60240 ( 99.70%) -0.62765 ( 0.30%) -0.60248 36 213.17 -0.60118 ( 99.70%) -0.62698 ( 0.30%) -0.60125 37 217.69 -0.58980 ( 99.72%) -0.62076 ( 0.28%) -0.58989 38 228.40 -0.56396 ( 99.77%) -0.60654 ( 0.23%) -0.56405 39 229.61 -0.56112 ( 99.78%) -0.60497 ( 0.22%) -0.56122 40 235.09 -0.54851 ( 99.80%) -0.59798 ( 0.20%) -0.54861 41 238.62 -0.54059 ( 99.81%) -0.59357 ( 0.19%) -0.54070 42 247.65 -0.52093 ( 99.83%) -0.58256 ( 0.17%) -0.52104 43 249.75 -0.51649 ( 99.84%) -0.58006 ( 0.16%) -0.51659 44 254.67 -0.50627 ( 99.85%) -0.57429 ( 0.15%) -0.50637 45 260.81 -0.49383 ( 99.87%) -0.56722 ( 0.13%) -0.49393 46 267.10 -0.48147 ( 99.88%) -0.56016 ( 0.12%) -0.48157 47 271.60 -0.47286 ( 99.89%) -0.55521 ( 0.11%) -0.47296 48 279.84 -0.45756 ( 99.90%) -0.54637 ( 0.10%) -0.45765 49 282.65 -0.45246 ( 99.90%) -0.54340 ( 0.10%) -0.45255 50 298.63 -0.42473 ( 99.92%) -0.52711 ( 0.08%) -0.42482 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.338E+25 30016.447 182.896 189.820 ROT 0.700E+08 888.752 2.981 38.880 INT 0.237E+33 30905.199 185.877 228.700 TR 0.183E+29 1481.254 4.968 45.540 TOT 32386.4532 190.8448 274.2398 1147.4195 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.516111E-01 0.113631E+01 0.130300E+00 0.100601E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.668249674787 Eh :: ::.................................................:: :: total energy -138.674258369648 Eh :: :: zero point energy 1.084697798072 Eh :: :: G(RRHO) w/o ZPVE -0.078689103211 Eh :: :: G(RRHO) contrib. 1.006008694861 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -138.674258369648 Eh | | TOTAL ENTHALPY -137.537949473153 Eh | | TOTAL FREE ENERGY -137.668249674787 Eh | | GRADIENT NORM 0.000283316572 Eh/α | | HOMO-LUMO GAP 1.627963866938 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:26.540 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.599 sec * cpu-time: 0 d, 0 h, 6 min, 3.816 sec * ratio c/w: 7.807 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.117 sec * cpu-time: 0 d, 0 h, 0 min, 0.923 sec * ratio c/w: 7.878 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.563 sec * cpu-time: 0 d, 0 h, 0 min, 52.458 sec * ratio c/w: 7.993 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 39.518 sec * cpu-time: 0 d, 0 h, 5 min, 8.659 sec * ratio c/w: 7.811 speedup