----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:36:04.848 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 2 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 233 : : # atomic orbitals 229 : : # shells 123 : : # electrons 234 : : 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 -130.9133298 -0.130913E+03 0.608E+00 0.66 0.0 T 2 -130.2597713 0.653559E+00 0.681E+00 0.07 1.0 T 3 -131.9628587 -0.170309E+01 0.283E+00 0.67 1.0 T 4 -132.0145446 -0.516859E-01 0.216E+00 0.10 1.0 T 5 -131.9823949 0.321497E-01 0.153E+00 0.03 1.0 T 6 -132.0161946 -0.337997E-01 0.133E+00 0.53 1.0 T 7 -132.0404469 -0.242523E-01 0.450E-01 0.42 1.0 T 8 -132.0549221 -0.144752E-01 0.128E-01 0.16 1.0 T 9 -132.0552226 -0.300445E-03 0.735E-02 0.14 1.0 T 10 -132.0550975 0.125103E-03 0.872E-02 0.16 1.0 T 11 -132.0553618 -0.264348E-03 0.505E-02 0.14 1.0 T 12 -132.0553493 0.124507E-04 0.328E-02 0.14 1.0 T 13 -132.0553649 -0.155579E-04 0.268E-02 0.15 1.0 T 14 -132.0553878 -0.228535E-04 0.226E-02 0.14 1.0 T 15 -132.0554047 -0.169215E-04 0.136E-02 0.15 1.0 T 16 -132.0554064 -0.173012E-05 0.109E-02 0.15 1.1 T 17 -132.0554110 -0.460744E-05 0.581E-03 0.15 2.0 T 18 -132.0554101 0.941542E-06 0.514E-03 0.15 2.3 T 19 -132.0554118 -0.170033E-05 0.278E-03 0.15 4.2 T 20 -132.0554120 -0.231778E-06 0.163E-03 0.15 7.1 T 21 -132.0554121 -0.628250E-07 0.104E-03 0.15 11.2 T 22 -132.0554121 -0.342243E-07 0.686E-04 0.15 16.9 T 23 -132.0554121 -0.125197E-07 0.398E-04 0.15 29.2 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0799619 -29.3873 ... ... ... ... 112 2.0000 -0.4045481 -11.0083 113 2.0000 -0.3964878 -10.7890 114 2.0000 -0.3914915 -10.6530 115 2.0000 -0.3777341 -10.2787 116 2.0000 -0.3774182 -10.2701 117 1.0000 -0.3561897 -9.6924 118 0.9454 -0.3449643 -9.3870 (HOMO) 119 0.0546 -0.3395463 -9.2395 (LUMO) 120 -0.3227601 -8.7827 121 -0.3049552 -8.2983 122 -0.2527162 -6.8768 123 -0.2504330 -6.8146 ... ... ... 229 1.7091641 46.5087 ------------------------------------------------------------- HL-Gap 0.0054180 Eh 0.1474 eV Fermi-level -0.3544012 Eh -9.6437 eV transition dipole moment (au) for excitation: 117 118 X Y Z 1.9055 0.3348 0.6591 total (au/Debye): 2.044 5.195 dE (eV) : 0.305 oscillator strength : 0.44213E-01 SCC (total) 0 d, 0 h, 0 min, 0.204 sec SCC setup ... 0 min, 0.001 sec ( 0.695%) Dispersion ... 0 min, 0.001 sec ( 0.545%) classical contributions ... 0 min, 0.000 sec ( 0.070%) integral evaluation ... 0 min, 0.009 sec ( 4.306%) iterations ... 0 min, 0.141 sec ( 68.895%) molecular gradient ... 0 min, 0.019 sec ( 9.397%) printout ... 0 min, 0.033 sec ( 16.078%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -130.518124686974 Eh :: :: total w/o Gsasa/hb -130.483639775397 Eh :: :: gradient norm 0.084227648791 Eh/a0 :: :: HOMO-LUMO gap 0.147431040806 eV :: ::.................................................:: :: SCC energy -132.055412120507 Eh :: :: -> isotropic ES 0.206692755800 Eh :: :: -> anisotropic ES -0.005133872078 Eh :: :: -> anisotropic XC 0.058865277051 Eh :: :: -> dispersion -0.135995553117 Eh :: :: -> Gsolv -0.074628375070 Eh :: :: -> Gelec -0.040143463493 Eh :: :: -> Gsasa -0.039008791448 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.529513287877 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 222 : : ANC micro-cycles 20 : : degrees of freedom 216 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9770809667548629E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010080 0.010306 0.010504 0.010619 0.010886 0.011094 0.011154 0.011362 0.011545 0.011932 0.012159 Highest eigenvalues 2.058933 2.065351 2.124844 2.204362 2.209838 2.226269 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -132.0554121 -0.132055E+03 0.338E-04 0.15 0.0 T 2 -132.0554121 0.364847E-07 0.941E-04 0.15 12.4 T 3 -132.0554121 -0.418719E-07 0.180E-04 0.15 64.7 T SCC iter. ... 0 min, 0.019 sec gradient ... 0 min, 0.019 sec * total energy : -130.5181247 Eh change -0.2881109E-08 Eh gradient norm : 0.0842244 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4258015 α lambda -0.2032783E-01 maximum displ.: 0.1299200 α in ANC's #30, #52, #58, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -132.1277659 -0.132128E+03 0.368E-01 0.12 0.0 T 2 -132.0971297 0.306362E-01 0.911E-01 0.28 1.0 T 3 -132.1329393 -0.358095E-01 0.214E-01 0.15 1.0 T 4 -132.1321941 0.745191E-03 0.186E-01 0.11 1.0 T 5 -132.1321540 0.400611E-04 0.124E-01 0.16 1.0 T 6 -132.1324600 -0.306012E-03 0.856E-02 0.10 1.0 T 7 -132.1332666 -0.806614E-03 0.332E-02 0.14 1.0 T 8 -132.1332935 -0.269193E-04 0.179E-02 0.14 1.0 T 9 -132.1333070 -0.134809E-04 0.108E-02 0.14 1.1 T 10 -132.1333078 -0.772048E-06 0.915E-03 0.13 1.3 T 11 -132.1333101 -0.229061E-05 0.725E-03 0.14 1.6 T 12 -132.1333094 0.670634E-06 0.652E-03 0.13 1.8 T 13 -132.1333111 -0.166374E-05 0.420E-03 0.14 2.8 T 14 -132.1333122 -0.114011E-05 0.182E-03 0.14 6.4 T 15 -132.1333123 -0.871132E-07 0.120E-03 0.14 9.7 T 16 -132.1333123 -0.163440E-07 0.860E-04 0.14 13.5 T 17 -132.1333124 -0.297321E-07 0.494E-04 0.14 23.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.019 sec * total energy : -130.5329323 Eh change -0.1480761E-01 Eh gradient norm : 0.0478395 Eh/α predicted -0.1200716E-01 ( -18.91%) displ. norm : 0.5302190 α lambda -0.1122058E-01 maximum displ.: 0.1972030 α in ANC's #24, #30, #39, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -132.1781239 -0.132178E+03 0.311E-01 0.11 0.0 T 2 -132.1597233 0.184006E-01 0.683E-01 0.28 1.0 T 3 -132.1832748 -0.235515E-01 0.163E-01 0.15 1.0 T 4 -132.1835228 -0.248001E-03 0.933E-02 0.11 1.0 T 5 -132.1832552 0.267570E-03 0.769E-02 0.16 1.0 T 6 -132.1829193 0.335983E-03 0.830E-02 0.10 1.0 T 7 -132.1837595 -0.840215E-03 0.336E-02 0.13 1.0 T 8 -132.1837665 -0.704114E-05 0.160E-02 0.13 1.0 T 9 -132.1837744 -0.790211E-05 0.112E-02 0.13 1.0 T 10 -132.1837765 -0.211877E-05 0.108E-02 0.13 1.1 T 11 -132.1837771 -0.556356E-06 0.719E-03 0.13 1.6 T 12 -132.1837787 -0.159953E-05 0.482E-03 0.13 2.4 T 13 -132.1837795 -0.798490E-06 0.318E-03 0.13 3.7 T 14 -132.1837798 -0.343324E-06 0.147E-03 0.13 7.9 T 15 -132.1837799 -0.401084E-07 0.646E-04 0.13 18.0 T 16 -132.1837799 0.141870E-08 0.594E-04 0.13 19.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.019 sec * total energy : -130.5400586 Eh change -0.7126337E-02 Eh gradient norm : 0.0198656 Eh/α predicted -0.7187523E-02 ( 0.86%) displ. norm : 0.4577800 α lambda -0.3813035E-02 maximum displ.: 0.1776406 α in ANC's #6, #30, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -132.1883677 -0.132188E+03 0.191E-01 0.10 0.0 T 2 -132.1813061 0.706159E-02 0.357E-01 0.25 1.0 T 3 -132.1903973 -0.909113E-02 0.887E-02 0.13 1.0 T 4 -132.1904539 -0.565872E-04 0.573E-02 0.12 1.0 T 5 -132.1904549 -0.102427E-05 0.366E-02 0.13 1.0 T 6 -132.1904509 0.394076E-05 0.195E-02 0.12 1.0 T 7 -132.1904733 -0.223872E-04 0.864E-03 0.13 1.3 T 8 -132.1904750 -0.165806E-05 0.751E-03 0.12 1.5 T 9 -132.1904789 -0.394846E-05 0.437E-03 0.13 2.7 T 10 -132.1904790 -0.837597E-07 0.372E-03 0.13 3.1 T 11 -132.1904794 -0.398737E-06 0.297E-03 0.13 3.9 T 12 -132.1904796 -0.168896E-06 0.153E-03 0.13 7.6 T 13 -132.1904795 0.976694E-07 0.141E-03 0.13 8.3 T 14 -132.1904797 -0.171101E-06 0.728E-04 0.13 16.0 T 15 -132.1904797 -0.119745E-07 0.295E-04 0.13 39.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.019 sec * total energy : -130.5427402 Eh change -0.2681547E-02 Eh gradient norm : 0.0213757 Eh/α predicted -0.2306057E-02 ( -14.00%) displ. norm : 0.5406372 α lambda -0.3149891E-02 maximum displ.: 0.2527807 α in ANC's #6, #24, #30, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -132.1879536 -0.132188E+03 0.198E-01 0.12 0.0 T 2 -132.1846099 0.334367E-02 0.271E-01 0.18 1.0 T 3 -132.1882445 -0.363453E-02 0.100E-01 0.10 1.0 T 4 -132.1882229 0.215816E-04 0.990E-02 0.17 1.0 T 5 -132.1888553 -0.632376E-03 0.676E-02 0.12 1.0 T 6 -132.1889793 -0.124000E-03 0.174E-02 0.13 1.0 T 7 -132.1889921 -0.128259E-04 0.709E-03 0.13 1.6 T 8 -132.1889933 -0.121934E-05 0.284E-03 0.13 4.1 T 9 -132.1889935 -0.152158E-06 0.186E-03 0.13 6.2 T 10 -132.1889935 -0.251114E-07 0.149E-03 0.13 7.8 T 11 -132.1889936 -0.595045E-07 0.104E-03 0.13 11.1 T 12 -132.1889936 -0.133406E-08 0.787E-04 0.13 14.8 T 13 -132.1889936 -0.162266E-07 0.458E-04 0.13 25.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.019 sec * total energy : -130.5446298 Eh change -0.1889646E-02 Eh gradient norm : 0.0163925 Eh/α predicted -0.2035289E-02 ( 7.71%) displ. norm : 0.4683213 α lambda -0.2070585E-02 maximum displ.: 0.2573313 α in ANC's #6, #7, #3, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -132.1780303 -0.132178E+03 0.157E-01 0.10 0.0 T 2 -132.1748956 0.313473E-02 0.267E-01 0.22 1.0 T 3 -132.1786826 -0.378698E-02 0.772E-02 0.12 1.0 T 4 -132.1786581 0.244874E-04 0.658E-02 0.13 1.0 T 5 -132.1786052 0.529264E-04 0.425E-02 0.11 1.0 T 6 -132.1787949 -0.189750E-03 0.193E-02 0.13 1.0 T 7 -132.1788267 -0.318091E-04 0.589E-03 0.12 2.0 T 8 -132.1788278 -0.111758E-05 0.396E-03 0.13 2.9 T 9 -132.1788283 -0.460670E-06 0.331E-03 0.12 3.5 T 10 -132.1788284 -0.734995E-07 0.150E-03 0.12 7.8 T 11 -132.1788284 -0.561873E-07 0.108E-03 0.12 10.8 T 12 -132.1788285 -0.234667E-07 0.841E-04 0.12 13.8 T 13 -132.1788284 0.501325E-08 0.703E-04 0.12 16.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.019 sec * total energy : -130.5456128 Eh change -0.9830120E-03 Eh gradient norm : 0.0203520 Eh/α predicted -0.1262360E-02 ( 28.42%) displ. norm : 0.2868328 α lambda -0.1191089E-02 maximum displ.: 0.1693849 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -132.1840214 -0.132184E+03 0.106E-01 0.14 0.0 T 2 -132.1835271 0.494313E-03 0.199E-01 0.11 1.0 T 3 -132.1840666 -0.539563E-03 0.401E-02 0.14 1.0 T 4 -132.1836664 0.400288E-03 0.628E-02 0.11 1.0 T 5 -132.1841098 -0.443492E-03 0.220E-02 0.14 1.0 T 6 -132.1841492 -0.393716E-04 0.807E-03 0.13 1.4 T 7 -132.1841506 -0.136435E-05 0.353E-03 0.13 3.3 T 8 -132.1841508 -0.172705E-06 0.235E-03 0.13 4.9 T 9 -132.1841508 -0.479781E-07 0.143E-03 0.13 8.1 T 10 -132.1841508 -0.291976E-07 0.113E-03 0.13 10.3 T 11 -132.1841508 -0.133187E-07 0.829E-04 0.13 14.0 T 12 -132.1841509 -0.324826E-08 0.564E-04 0.13 20.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.020 sec * total energy : -130.5463008 Eh change -0.6879139E-03 Eh gradient norm : 0.0107466 Eh/α predicted -0.6445473E-03 ( -6.30%) displ. norm : 0.2867873 α lambda -0.7086425E-03 maximum displ.: 0.1731264 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -132.1895506 -0.132190E+03 0.714E-02 0.15 0.0 T 2 -132.1887818 0.768753E-03 0.102E-01 0.10 1.0 T 3 -132.1893866 -0.604736E-03 0.544E-02 0.16 1.0 T 4 -132.1895996 -0.213005E-03 0.400E-02 0.13 1.0 T 5 -132.1896367 -0.371102E-04 0.129E-02 0.14 1.0 T 6 -132.1896461 -0.943164E-05 0.607E-03 0.14 1.9 T 7 -132.1896463 -0.208328E-06 0.278E-03 0.14 4.2 T 8 -132.1896464 -0.724227E-07 0.177E-03 0.14 6.6 T 9 -132.1896465 -0.544600E-07 0.103E-03 0.14 11.3 T 10 -132.1896465 -0.138315E-07 0.806E-04 0.14 14.4 T 11 -132.1896465 -0.668214E-08 0.679E-04 0.14 17.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.019 sec * total energy : -130.5467388 Eh change -0.4380799E-03 Eh gradient norm : 0.0083893 Eh/α predicted -0.3834673E-03 ( -12.47%) displ. norm : 0.3126729 α lambda -0.4985785E-03 maximum displ.: 0.1951317 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -132.1913265 -0.132191E+03 0.660E-02 0.14 0.0 T 2 -132.1912345 0.919646E-04 0.839E-02 0.13 1.0 T 3 -132.1913738 -0.139224E-03 0.352E-02 0.14 1.0 T 4 -132.1913044 0.693636E-04 0.310E-02 0.13 1.0 T 5 -132.1913145 -0.100712E-04 0.248E-02 0.15 1.0 T 6 -132.1913884 -0.738746E-04 0.759E-03 0.14 1.5 T 7 -132.1913915 -0.314285E-05 0.250E-03 0.14 4.7 T 8 -132.1913917 -0.161006E-06 0.189E-03 0.14 6.1 T 9 -132.1913917 -0.444738E-07 0.151E-03 0.14 7.7 T 10 -132.1913917 -0.478638E-07 0.102E-03 0.14 11.4 T 11 -132.1913918 -0.127503E-07 0.831E-04 0.14 14.0 T 12 -132.1913918 -0.143520E-07 0.538E-04 0.14 21.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.019 sec * total energy : -130.5470368 Eh change -0.2979401E-03 Eh gradient norm : 0.0071432 Eh/α predicted -0.2736621E-03 ( -8.15%) displ. norm : 0.2276989 α lambda -0.2455941E-03 maximum displ.: 0.1433541 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -132.1906214 -0.132191E+03 0.481E-02 0.15 0.0 T 2 -132.1905882 0.331748E-04 0.576E-02 0.14 1.0 T 3 -132.1906358 -0.476198E-04 0.279E-02 0.15 1.0 T 4 -132.1906116 0.242139E-04 0.202E-02 0.14 1.0 T 5 -132.1906210 -0.942739E-05 0.131E-02 0.15 1.0 T 6 -132.1906425 -0.215076E-04 0.357E-03 0.15 3.3 T 7 -132.1906433 -0.742289E-06 0.132E-03 0.15 8.8 T 8 -132.1906433 -0.407098E-07 0.906E-04 0.15 12.8 T 9 -132.1906433 -0.120314E-07 0.759E-04 0.15 15.3 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.019 sec * total energy : -130.5472030 Eh change -0.1662769E-03 Eh gradient norm : 0.0041423 Eh/α predicted -0.1291653E-03 ( -22.32%) displ. norm : 0.1971439 α lambda -0.1638234E-03 maximum displ.: 0.1179388 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -132.1897442 -0.132190E+03 0.390E-02 0.15 0.0 T 2 -132.1897327 0.115143E-04 0.333E-02 0.15 1.0 T 3 -132.1897343 -0.154943E-05 0.315E-02 0.16 1.0 T 4 -132.1897421 -0.779498E-05 0.166E-02 0.15 1.0 T 5 -132.1897471 -0.500338E-05 0.827E-03 0.15 1.4 T 6 -132.1897521 -0.502192E-05 0.352E-03 0.15 3.3 T 7 -132.1897533 -0.123262E-05 0.140E-03 0.15 8.3 T 8 -132.1897534 -0.571973E-07 0.106E-03 0.15 10.9 T 9 -132.1897534 -0.196472E-07 0.785E-04 0.15 14.8 T 10 -132.1897534 -0.955836E-08 0.549E-04 0.15 21.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.019 sec * total energy : -130.5473156 Eh change -0.1125886E-03 Eh gradient norm : 0.0032439 Eh/α predicted -0.8509863E-04 ( -24.42%) displ. norm : 0.1966868 α lambda -0.1219495E-03 maximum displ.: 0.1052540 α in ANC's #6, #3, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -132.1892987 -0.132189E+03 0.405E-02 0.16 0.0 T 2 -132.1892805 0.182546E-04 0.366E-02 0.15 1.0 T 3 -132.1892779 0.259200E-05 0.316E-02 0.16 1.0 T 4 -132.1892862 -0.830030E-05 0.173E-02 0.15 1.0 T 5 -132.1892972 -0.109783E-04 0.995E-03 0.16 1.2 T 6 -132.1893074 -0.101934E-04 0.234E-03 0.15 5.0 T 7 -132.1893075 -0.158902E-06 0.136E-03 0.15 8.5 T 8 -132.1893075 0.332062E-08 0.112E-03 0.15 10.3 T 9 -132.1893075 -0.345731E-07 0.765E-04 0.15 15.2 T 10 -132.1893076 -0.121892E-07 0.578E-04 0.15 20.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.019 sec * total energy : -130.5473922 Eh change -0.7659667E-04 Eh gradient norm : 0.0035380 Eh/α predicted -0.6333409E-04 ( -17.31%) displ. norm : 0.1618139 α lambda -0.8245065E-04 maximum displ.: 0.0776179 α in ANC's #6, #3, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -132.1893928 -0.132189E+03 0.367E-02 0.16 0.0 T 2 -132.1893673 0.254368E-04 0.369E-02 0.15 1.0 T 3 -132.1893815 -0.141394E-04 0.265E-02 0.16 1.0 T 4 -132.1893803 0.113776E-05 0.183E-02 0.15 1.0 T 5 -132.1893988 -0.184197E-04 0.657E-03 0.16 1.8 T 6 -132.1894018 -0.306897E-05 0.246E-03 0.16 4.7 T 7 -132.1894022 -0.355258E-06 0.144E-03 0.16 8.1 T 8 -132.1894022 -0.467200E-07 0.912E-04 0.16 12.7 T 9 -132.1894023 -0.170305E-07 0.671E-04 0.16 17.3 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.019 sec * total energy : -130.5474438 Eh change -0.5157303E-04 Eh gradient norm : 0.0029838 Eh/α predicted -0.4230600E-04 ( -17.97%) displ. norm : 0.1354227 α lambda -0.6678360E-04 maximum displ.: 0.0650801 α in ANC's #7, #6, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -132.1897496 -0.132190E+03 0.352E-02 0.16 0.0 T 2 -132.1897299 0.197568E-04 0.356E-02 0.15 1.0 T 3 -132.1897476 -0.177605E-04 0.247E-02 0.16 1.0 T 4 -132.1897437 0.397186E-05 0.174E-02 0.15 1.0 T 5 -132.1897570 -0.133011E-04 0.520E-03 0.16 2.2 T 6 -132.1897590 -0.204241E-05 0.250E-03 0.16 4.6 T 7 -132.1897595 -0.514191E-06 0.103E-03 0.16 11.3 T 8 -132.1897595 -0.389649E-07 0.672E-04 0.16 17.3 T 9 -132.1897596 -0.161191E-07 0.440E-04 0.16 26.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.020 sec * total energy : -130.5474857 Eh change -0.4191158E-04 Eh gradient norm : 0.0031963 Eh/α predicted -0.3400728E-04 ( -18.86%) displ. norm : 0.1113938 α lambda -0.5180142E-04 maximum displ.: 0.0642152 α in ANC's #7, #6, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -132.1901876 -0.132190E+03 0.325E-02 0.16 0.0 T 2 -132.1901778 0.979510E-05 0.330E-02 0.15 1.0 T 3 -132.1901850 -0.721161E-05 0.229E-02 0.16 1.0 T 4 -132.1901831 0.194010E-05 0.121E-02 0.15 1.0 T 5 -132.1901902 -0.707120E-05 0.431E-03 0.16 2.7 T 6 -132.1901917 -0.152454E-05 0.198E-03 0.16 5.9 T 7 -132.1901919 -0.208445E-06 0.941E-04 0.16 12.3 T 8 -132.1901919 -0.236890E-07 0.660E-04 0.16 17.6 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.019 sec * total energy : -130.5475186 Eh change -0.3283892E-04 Eh gradient norm : 0.0023698 Eh/α predicted -0.2622354E-04 ( -20.14%) displ. norm : 0.0824317 α lambda -0.2966061E-04 maximum displ.: 0.0495541 α in ANC's #7, #6, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -132.1902522 -0.132190E+03 0.240E-02 0.16 0.0 T 2 -132.1902491 0.312400E-05 0.170E-02 0.16 1.0 T 3 -132.1902411 0.795938E-05 0.181E-02 0.16 1.0 T 4 -132.1902524 -0.112864E-04 0.117E-02 0.16 1.0 T 5 -132.1902545 -0.215595E-05 0.179E-03 0.16 6.5 T 6 -132.1902546 -0.185017E-07 0.138E-03 0.16 8.4 T 7 -132.1902547 -0.953817E-07 0.860E-04 0.16 13.5 T 8 -132.1902547 -0.646207E-07 0.467E-04 0.16 24.9 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.019 sec * total energy : -130.5475387 Eh change -0.2011742E-04 Eh gradient norm : 0.0019867 Eh/α predicted -0.1493390E-04 ( -25.77%) displ. norm : 0.1150560 α lambda -0.2052321E-04 maximum displ.: 0.0662298 α in ANC's #7, #6, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -132.1897348 -0.132190E+03 0.315E-02 0.16 0.0 T 2 -132.1897298 0.499198E-05 0.209E-02 0.15 1.0 T 3 -132.1897033 0.265130E-04 0.249E-02 0.16 1.0 T 4 -132.1897374 -0.341308E-04 0.169E-02 0.16 1.0 T 5 -132.1897392 -0.172591E-05 0.217E-03 0.16 5.4 T 6 -132.1897393 -0.104567E-06 0.136E-03 0.16 8.5 T 7 -132.1897393 0.353873E-08 0.949E-04 0.16 12.2 T 8 -132.1897393 -0.524381E-10 0.669E-04 0.16 17.4 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.019 sec * total energy : -130.5475541 Eh change -0.1542228E-04 Eh gradient norm : 0.0015954 Eh/α predicted -0.1032507E-04 ( -33.05%) displ. norm : 0.0479434 α lambda -0.9176420E-05 maximum displ.: 0.0227181 α in ANC's #1, #6, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -132.1900704 -0.132190E+03 0.121E-02 0.15 0.0 T 2 -132.1900653 0.508501E-05 0.116E-02 0.16 1.0 T 3 -132.1900677 -0.234355E-05 0.836E-03 0.15 1.4 T 4 -132.1900677 -0.444009E-07 0.731E-03 0.16 1.6 T 5 -132.1900724 -0.470137E-05 0.262E-03 0.15 4.4 T 6 -132.1900726 -0.246684E-06 0.158E-03 0.16 7.4 T 7 -132.1900727 -0.772702E-07 0.533E-04 0.16 21.8 T 8 -132.1900727 -0.447093E-08 0.388E-04 0.16 30.0 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.020 sec * total energy : -130.5475621 Eh change -0.7967132E-05 Eh gradient norm : 0.0015014 Eh/α predicted -0.4594180E-05 ( -42.34%) displ. norm : 0.0549556 α lambda -0.9072961E-05 maximum displ.: 0.0304429 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -132.1898323 -0.132190E+03 0.150E-02 0.16 0.0 T 2 -132.1898319 0.330998E-06 0.134E-02 0.16 1.0 T 3 -132.1898333 -0.133980E-05 0.101E-02 0.16 1.2 T 4 -132.1898330 0.289050E-06 0.523E-03 0.16 2.2 T 5 -132.1898337 -0.717322E-06 0.204E-03 0.16 5.7 T 6 -132.1898338 -0.765898E-07 0.106E-03 0.16 11.0 T 7 -132.1898338 -0.648037E-07 0.834E-04 0.16 13.9 T 8 -132.1898339 -0.428223E-07 0.474E-04 0.16 24.5 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.019 sec * total energy : -130.5475695 Eh change -0.7458724E-05 Eh gradient norm : 0.0012667 Eh/α predicted -0.4545043E-05 ( -39.06%) displ. norm : 0.0531981 α lambda -0.6243148E-05 maximum displ.: 0.0296224 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -132.1901424 -0.132190E+03 0.126E-02 0.16 0.0 T 2 -132.1901380 0.441365E-05 0.116E-02 0.16 1.0 T 3 -132.1901383 -0.224540E-06 0.944E-03 0.15 1.2 T 4 -132.1901394 -0.112769E-05 0.704E-03 0.16 1.7 T 5 -132.1901435 -0.413960E-05 0.227E-03 0.16 5.1 T 6 -132.1901438 -0.326533E-06 0.797E-04 0.16 14.6 T 7 -132.1901439 -0.133218E-07 0.486E-04 0.16 23.9 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.019 sec * total energy : -130.5475757 Eh change -0.6141529E-05 Eh gradient norm : 0.0008676 Eh/α predicted -0.3127570E-05 ( -49.08%) displ. norm : 0.0674125 α lambda -0.6607983E-05 maximum displ.: 0.0388699 α in ANC's #1, #3, #7, ... * RMSD in coord.: 0.3888299 α energy gain -0.2945098E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8538815895526898E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010043 0.010321 0.010564 0.010641 0.011021 0.011273 0.011351 0.012039 0.012171 0.012515 0.012655 Highest eigenvalues 2.132429 2.141252 2.177111 2.267611 2.277550 2.279818 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -132.1901520 -0.132190E+03 0.157E-02 0.16 0.0 T 2 -132.1901512 0.750992E-06 0.114E-02 0.16 1.0 T 3 -132.1901495 0.166148E-05 0.129E-02 0.15 1.0 T 4 -132.1901519 -0.240970E-05 0.547E-03 0.16 2.1 T 5 -132.1901527 -0.763175E-06 0.189E-03 0.15 6.1 T 6 -132.1901529 -0.174782E-06 0.133E-03 0.16 8.7 T 7 -132.1901530 -0.160379E-06 0.556E-04 0.16 20.9 T 8 -132.1901531 -0.415693E-08 0.412E-04 0.16 28.2 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.019 sec * total energy : -130.5475820 Eh change -0.6294080E-05 Eh gradient norm : 0.0009043 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0200502 α lambda -0.3429793E-05 maximum displ.: 0.0111832 α in ANC's #1, #3, #14, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -132.1899975 -0.132190E+03 0.545E-03 0.16 0.0 T 2 -132.1899974 0.452401E-07 0.602E-03 0.16 1.9 T 3 -132.1899976 -0.160595E-06 0.299E-03 0.16 3.9 T 4 -132.1899975 0.796417E-07 0.170E-03 0.16 6.9 T 5 -132.1899976 -0.848474E-07 0.518E-04 0.16 22.5 T 6 -132.1899976 -0.795117E-08 0.329E-04 0.16 35.3 T SCC iter. ... 0 min, 0.036 sec gradient ... 0 min, 0.019 sec * total energy : -130.5475847 Eh change -0.2735541E-05 Eh gradient norm : 0.0004623 Eh/α predicted -0.1779504E-05 ( -34.95%) displ. norm : 0.0239940 α lambda -0.2444124E-05 maximum displ.: 0.0147175 α in ANC's #1, #3, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 22 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0294600 Eh -18.4864 kcal/mol total RMSD : 0.3890366 a0 0.2059 Å total power (kW/mol): -3.5157834 (step) -36.8585 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 2.099 sec optimizer setup ... 0 min, 0.001 sec ( 0.038%) model hessian ... 0 min, 0.147 sec ( 7.020%) ANC generation ... 0 min, 0.007 sec ( 0.330%) coordinate transformation ... 0 min, 0.001 sec ( 0.037%) single point calculation ... 0 min, 1.922 sec ( 91.602%) optimization log ... 0 min, 0.006 sec ( 0.281%) hessian update ... 0 min, 0.001 sec ( 0.030%) rational function ... 0 min, 0.004 sec ( 0.196%) ================ final structure: ================ 74 xtb: 6.5.1 (b24c23e) N -2.77831942290132 -4.35805190995930 1.46757024916695 C -2.67371658711339 -5.26328328846337 0.33639437429454 C -3.34536560903430 -6.59060684923987 0.69296343915277 N -3.28720725778331 -6.74621128204081 2.15196563958094 C -4.23734983804802 -7.76897525875624 2.60670891146469 C -4.71044410106983 -7.46684513416209 4.02604283577253 N -4.98283843609074 -6.04473231918521 4.11289586267101 Mo -3.89301383337755 -4.65216883558207 3.12768068200219 N -2.26884574857273 -5.36160433410559 4.16892285851426 C -1.59562467363279 -6.62283693095147 3.91328005864721 C -1.90556887179240 -7.09261946191754 2.50686814391312 H -1.92670218961187 -7.35172108803593 4.66780175728832 H -0.51022050682053 -6.53650526263269 4.02848363830205 H -1.73959397564245 -8.17247602380524 2.41574531624649 H -1.22690120321886 -6.58074956783174 1.82283463484391 H -5.61372473957727 -8.05755631926472 4.20493607855434 H -3.96749406608523 -7.75362447595916 4.77940264759640 H -5.11254158831667 -7.73984593313896 1.95151053705316 H -3.79780984781075 -8.77138777159150 2.55234871110759 H -1.61539187228377 -5.41642948920445 0.08545051979711 H -3.15837586944672 -4.82453645755916 -0.54522697690419 H -2.84588094222018 -7.43068001814006 0.19642511667329 H -4.38971142418456 -6.57570566865299 0.37923715179009 C -2.20256819888679 -3.14459292773647 1.29653565166500 C -1.52713297077390 -2.68390746439181 0.15405960512633 C -1.10160473239226 -1.37590055746451 0.08503423897967 C -1.36085771231160 -0.48075792047645 1.12258535152890 C -1.97792637831914 -0.91932056717287 2.26923017760331 C -2.34201950816836 -2.26726347595838 2.40050463303930 N -2.97520209251863 -2.81641059981392 3.47445813802424 C -2.92477128695398 -2.20576181646405 4.67304761392848 C -1.93199368742779 -1.43953747617299 5.28174242428330 O -2.00963888632584 -0.82139703015947 6.33013500377144 Cl -0.27675526980581 -1.49812775868260 4.53157362438440 C -6.06199862189033 -5.64431667748132 4.82029256437653 C -6.90492941366587 -6.45971443739422 5.60000703810289 C -7.99473512785047 -5.92665421602819 6.25080995647145 C -8.28547993470526 -4.56692340720374 6.15484139821660 C -7.47183136157056 -3.73811203402267 5.41631227556100 C -6.34256473465822 -4.24691630687543 4.75155943768751 N -5.48123770877797 -3.54034667632598 3.96430963115596 C -5.74710116611537 -2.24476086513658 3.69070330778244 C -5.35718212922538 -1.63694581162758 2.50281430083416 O -4.84782505646195 -2.05987905362806 1.48566029417106 Cl -5.82438149702294 0.13035853153985 2.50796687580615 C -1.72504493962217 -4.73979204215263 5.27715157887850 C -0.33996483388479 -4.53754785480405 5.38269912370795 C 0.23762385068913 -4.00822370199410 6.51299245833224 C -0.55310191517068 -3.66492418693671 7.60581289131891 C -1.90886174079523 -3.86089817368526 7.54355354386079 C -2.52521603371595 -4.39748188383834 6.40036695384363 N -3.87950294746007 -4.50299528948131 6.32705909461401 C -4.60874319945565 -4.88548080332699 7.32777185962769 C -4.15011341079945 -5.65987037393991 8.45323671288869 O -3.12780461224337 -6.26317454460330 8.63098587968218 Cl -5.45798647350696 -5.82113126180352 9.68148076576666 H -1.36927233776660 -3.32651567199080 -0.69620887644198 H -0.60290725587078 -1.02417181146813 -0.80534503434222 H -1.09482287360071 0.56001201206065 1.01983039409040 H -2.23323486777270 -0.22148228286358 3.05579316395003 H -3.76978402881999 -2.37171732368690 5.33207493745761 H -6.69424316543120 -7.50769051128140 5.73361584251670 H -8.62333815327978 -6.56695865285308 6.85002525283186 H -9.14372173677176 -4.15960519458392 6.66574607659635 H -7.71328310337210 -2.68861861556076 5.36490877481434 H -6.36436443143219 -1.66131829469277 4.36123581096631 H 0.28446196847909 -4.73165830377558 4.52288904392907 H 1.30135072005742 -3.82955924427751 6.53841680188995 H -0.11075564608774 -3.22256065740992 8.48472745247637 H -2.54669518413187 -3.54399663617412 8.35768928704890 H -5.67113392346177 -4.69924111164257 7.27507902140730 N -5.27528129189675 -4.89476032734865 1.77300413822676 H -6.22168336312502 -5.24441453628238 1.90131585218807 H -5.22868998928955 -4.46572449073888 0.85682146783406 Bond Distances (Angstroems) --------------------------- N1-C2=1.4526 N1-Mo8=2.0211 N1-C24=1.3540 C2-N1=1.4526 C2-C3=1.5297 C2-H20=1.0984 C2-H21=1.0976 C3-C2=1.5297 C3-N4=1.4684 C3-H22=1.0962 C3-H23=1.0906 N4-C3=1.4684 N4-C5=1.4682 N4-Mo8=2.3883 N4-C11=1.4680 C5-N4=1.4682 C5-C6=1.5263 C5-H18=1.0937 C5-H19=1.0959 C6-C5=1.5263 C6-N7=1.4506 C6-H16=1.0940 C6-H17=1.0963 N7-C6=1.4506 N7-Mo8=2.0243 N7-C35=1.3510 Mo8-N1=2.0211 Mo8-N4=2.3883 Mo8-N7=2.0243 Mo8-N9=2.0556 Mo8-N30=2.0815 Mo8-N41=2.1115 Mo8-N72=1.9506 N9-Mo8=2.0556 N9-C10=1.4523 N9-C46=1.3822 C10-N9=1.4523 C10-C11=1.5148 C10-H12=1.1001 C10-H13=1.0949 C11-N4=1.4680 C11-C10=1.5148 C11-H14=1.0963 C11-H15=1.0911 H12-C10=1.1001 H13-C10=1.0949 H14-C11=1.0963 H15-C11=1.0911 H16-C6=1.0940 H17-C6=1.0963 H18-C5=1.0937 H19-C5=1.0959 H20-C2=1.0984 H21-C2=1.0976 H22-C3=1.0962 H23-C3=1.0906 C24-N1=1.3540 C24-C25=1.4049 C24-C29=1.4170 C25-C24=1.4049 C25-C26=1.3772 C25-H57=1.0774 C26-C25=1.3772 C26-C27=1.3946 C26-H58=1.0794 C27-C26=1.3946 C27-C28=1.3740 C27-H59=1.0791 C28-C27=1.3740 C28-C29=1.4024 C28-H60=1.0821 C29-C24=1.4170 C29-C28=1.4024 C29-N30=1.3623 N30-Mo8=2.0815 N30-C29=1.3623 N30-C31=1.3461 C31-N30=1.3461 C31-C32=1.3940 C31-H61=1.0844 C32-C31=1.3940 C32-O33=1.2195 C32-Cl34=1.8182 O33-C32=1.2195 Cl34-C32=1.8182 C35-N7=1.3510 C35-C36=1.4083 C35-C40=1.4269 C36-C35=1.4083 C36-C37=1.3767 C36-H62=1.0773 C37-C36=1.3767 C37-C38=1.3938 C37-H63=1.0790 C38-C37=1.3938 C38-C39=1.3764 C38-H64=1.0787 C39-C38=1.3764 C39-C40=1.4057 C39-H65=1.0781 C40-C35=1.4269 C40-C39=1.4057 C40-N41=1.3641 N41-Mo8=2.1115 N41-C40=1.3641 N41-C42=1.3506 C42-N41=1.3506 C42-C43=1.3902 C42-H66=1.0821 C43-C42=1.3902 C43-O44=1.2136 C43-Cl45=1.8280 O44-C43=1.2136 Cl45-C43=1.8280 C46-N9=1.3822 C46-C47=1.4037 C46-C51=1.4209 C47-C46=1.4037 C47-C48=1.3753 C47-H67=1.0802 C48-C47=1.3753 C48-C49=1.3919 C48-H68=1.0789 C49-C48=1.3919 C49-C50=1.3713 C49-H69=1.0788 C50-C49=1.3713 C50-C51=1.4052 C50-H70=1.0817 C51-C46=1.4209 C51-C50=1.4052 C51-N52=1.3604 N52-C51=1.3604 N52-C53=1.2960 C53-N52=1.2960 C53-C54=1.4411 C53-H71=1.0799 C54-C53=1.4411 C54-O55=1.2003 C54-Cl56=1.8014 O55-C54=1.2003 Cl56-C54=1.8014 H57-C25=1.0774 H58-C26=1.0794 H59-C27=1.0791 H60-C28=1.0821 H61-C31=1.0844 H62-C36=1.0773 H63-C37=1.0790 H64-C38=1.0787 H65-C39=1.0781 H66-C42=1.0821 H67-C47=1.0802 H68-C48=1.0789 H69-C49=1.0788 H70-C50=1.0817 H71-C53=1.0799 N72-Mo8=1.9506 N72-H73=1.0171 N72-H74=1.0127 H73-N72=1.0171 H74-N72=1.0127 C H Rav=1.0867 sigma=0.0081 Rmin=1.0773 Rmax=1.1001 27 C C Rav=1.4134 sigma=0.0452 Rmin=1.3713 Rmax=1.5297 24 N H Rav=1.0149 sigma=0.0022 Rmin=1.0127 Rmax=1.0171 2 N C Rav=1.3951 sigma=0.0559 Rmin=1.2960 Rmax=1.4684 15 O C Rav=1.2112 sigma=0.0081 Rmin=1.2003 Rmax=1.2195 3 Cl C Rav=1.8159 sigma=0.0110 Rmin=1.8014 Rmax=1.8280 3 Mo N Rav=2.0904 sigma=0.1305 Rmin=1.9506 Rmax=2.3883 7 selected bond angles (degree) -------------------- Mo8-N1-C2=126.06 C24-N1-C2=115.44 C24-N1-Mo8=117.95 C3-C2-N1=109.12 H20-C2-N1=109.52 H20-C2-C3=110.81 H21-C2-N1=110.16 H21-C2-C3=109.89 H21-C2-H20=107.32 N4-C3-C2=107.83 H22-C3-C2=111.06 H22-C3-N4=110.54 H23-C3-C2=109.97 H23-C3-N4=108.98 H23-C3-H22=108.45 C5-N4-C3=110.85 Mo8-N4-C3=107.64 Mo8-N4-C5=108.67 C11-N4-C3=107.61 C11-N4-C5=111.71 C11-N4-Mo8=110.30 C6-C5-N4=110.53 H18-C5-N4=108.29 H18-C5-C6=107.69 H19-C5-N4=111.24 H19-C5-C6=110.58 H19-C5-H18=108.40 N7-C6-C5=107.94 H16-C6-C5=107.52 H16-C6-N7=111.38 H17-C6-C5=112.16 H17-C6-N7=110.03 H17-C6-H16=107.81 Mo8-N7-C6=122.97 C35-N7-C6=118.16 C35-N7-Mo8=118.75 N4-Mo8-N1= 69.64 N7-Mo8-N1=142.83 N7-Mo8-N4= 74.47 N9-Mo8-N1= 91.75 N9-Mo8-N4= 72.78 N9-Mo8-N7= 86.64 N30-Mo8-N1= 76.43 N30-Mo8-N4=136.84 N30-Mo8-N7=139.73 N30-Mo8-N9= 82.62 N41-Mo8-N1=131.58 N41-Mo8-N4=144.52 N41-Mo8-N7= 76.38 N41-Mo8-N9=125.12 N41-Mo8-N30= 78.54 N72-Mo8-N1= 80.71 N72-Mo8-N4= 77.70 N72-Mo8-N7= 82.58 N72-Mo8-N9=150.32 N72-Mo8-N30=122.54 N72-Mo8-N41= 78.91 C10-N9-Mo8=125.23 C46-N9-Mo8=124.18 C46-N9-C10=110.45 C11-C10-N9=109.75 H12-C10-N9=108.37 H12-C10-C11=111.70 H13-C10-N9=111.87 H13-C10-C11=108.96 H13-C10-H12=106.17 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=350.25 C3-C2-N1-C24=178.98 H20-C2-N1-Mo8=228.78 H20-C2-N1-C24= 57.51 H21-C2-N1-Mo8=110.97 H21-C2-N1-C24=299.70 N4-C3-C2-N1=333.53 N4-C3-C2-H20= 94.21 N4-C3-C2-H21=212.64 H22-C3-C2-N1=212.29 H22-C3-C2-H20=332.96 H22-C3-C2-H21= 91.40 H23-C3-C2-N1= 92.24 H23-C3-C2-H20=212.91 H23-C3-C2-H21=331.35 C5-N4-C3-C2=163.23 C5-N4-C3-H22=284.80 C5-N4-C3-H23= 43.89 Mo8-N4-C3-C2= 44.51 Mo8-N4-C3-H22=166.08 Mo8-N4-C3-H23=285.17 C11-N4-C3-C2=285.65 C11-N4-C3-H22= 47.22 C11-N4-C3-H23=166.31 C6-C5-N4-C3=208.94 C6-C5-N4-Mo8=327.03 C6-C5-N4-C11= 88.94 H18-C5-N4-C3=326.68 H18-C5-N4-Mo8= 84.77 H18-C5-N4-C11=206.68 H19-C5-N4-C3= 85.69 H19-C5-N4-Mo8=203.78 H19-C5-N4-C11=325.69 N7-C6-C5-N4= 43.07 N7-C6-C5-H18=284.96 N7-C6-C5-H19=166.70 H16-C6-C5-N4=163.33 H16-C6-C5-H18= 45.23 H16-C6-C5-H19=286.96 H17-C6-C5-N4=281.69 H17-C6-C5-H18=163.59 H17-C6-C5-H19= 45.32 Mo8-N7-C6-C5=324.63 Mo8-N7-C6-H16=206.82 Mo8-N7-C6-H17= 87.32 C35-N7-C6-C5=140.56 C35-N7-C6-H16= 22.75 C35-N7-C6-H17=263.25 N4-Mo8-N1-C2= 26.54 N4-Mo8-N1-C24=197.61 N7-Mo8-N1-C2= 10.68 N7-Mo8-N1-C24=181.76 N9-Mo8-N1-C2= 97.43 N9-Mo8-N1-C24=268.51 N30-Mo8-N1-C2=179.41 N30-Mo8-N1-C24=350.49 N41-Mo8-N1-C2=240.24 N41-Mo8-N1-C24= 51.31 N72-Mo8-N1-C2=306.30 N72-Mo8-N1-C24=117.37 N1-Mo8-N4-C3=322.02 N1-Mo8-N4-C5=201.91 N1-Mo8-N4-C11= 79.15 N7-Mo8-N4-C3=132.16 N7-Mo8-N4-C5= 12.05 N7-Mo8-N4-C11=249.29 N9-Mo8-N4-C3=223.45 N9-Mo8-N4-C5=103.34 N9-Mo8-N4-C11=340.58 N30-Mo8-N4-C3=281.64 N30-Mo8-N4-C5=161.53 N30-Mo8-N4-C11= 38.76 N41-Mo8-N4-C3= 96.37 N41-Mo8-N4-C5=336.26 N41-Mo8-N4-C11=213.50 N72-Mo8-N4-C3= 46.55 N72-Mo8-N4-C5=286.44 N72-Mo8-N4-C11=163.68 N1-Mo8-N7-C6= 28.92 N1-Mo8-N7-C35=213.02 N4-Mo8-N7-C6= 13.51 N4-Mo8-N7-C35=197.60 N9-Mo8-N7-C6=300.46 N9-Mo8-N7-C35=124.55 N30-Mo8-N7-C6=226.02 N30-Mo8-N7-C35= 50.11 N41-Mo8-N7-C6=173.07 N41-Mo8-N7-C35=357.16 N72-Mo8-N7-C6= 92.74 N72-Mo8-N7-C35=276.83 C10-N9-Mo8-N1=290.91 C10-N9-Mo8-N4=358.96 C10-N9-Mo8-N7= 73.74 C10-N9-Mo8-N30=214.84 C10-N9-Mo8-N41=144.48 C10-N9-Mo8-N72= 5.08 C46-N9-Mo8-N1=115.73 C46-N9-Mo8-N4=183.78 C46-N9-Mo8-N7=258.55 C46-N9-Mo8-N30= 39.66 C46-N9-Mo8-N41=329.29 C46-N9-Mo8-N72=189.90 C11-C10-N9-Mo8= 20.57 C11-C10-N9-C46=196.32 H12-C10-N9-Mo8=258.35 H12-C10-N9-C46= 74.10 H13-C10-N9-Mo8=141.65 H13-C10-N9-C46=317.40 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 233 : : # atomic orbitals 229 : : # shells 123 : : # electrons 234 : : 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 -132.1899976 -0.132190E+03 0.264E-04 0.16 0.0 T 2 -132.1899976 0.323819E-07 0.542E-04 0.16 21.4 T 3 -132.1899976 -0.374578E-07 0.150E-04 0.16 77.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0806172 -29.4051 ... ... ... ... 112 2.0000 -0.4073349 -11.0841 113 2.0000 -0.3988087 -10.8521 114 2.0000 -0.3943438 -10.7306 115 2.0000 -0.3819378 -10.3931 116 2.0000 -0.3766592 -10.2494 117 1.0000 -0.3571383 -9.7182 118 0.9529 -0.3461433 -9.4190 (HOMO) 119 0.0471 -0.3404288 -9.2635 (LUMO) 120 -0.3034599 -8.2576 121 -0.2964027 -8.0655 122 -0.2488980 -6.7729 123 -0.2476384 -6.7386 ... ... ... 229 1.9049443 51.8362 ------------------------------------------------------------- HL-Gap 0.0057145 Eh 0.1555 eV Fermi-level -0.3550915 Eh -9.6625 eV transition dipole moment (au) for excitation: 117 118 X Y Z 2.1488 0.3380 0.6717 total (au/Debye): 2.277 5.787 dE (eV) : 0.299 oscillator strength : 0.53724E-01 SCC (total) 0 d, 0 h, 0 min, 0.079 sec SCC setup ... 0 min, 0.001 sec ( 1.419%) Dispersion ... 0 min, 0.001 sec ( 0.739%) classical contributions ... 0 min, 0.000 sec ( 0.103%) integral evaluation ... 0 min, 0.006 sec ( 7.270%) iterations ... 0 min, 0.019 sec ( 23.928%) molecular gradient ... 0 min, 0.019 sec ( 24.283%) printout ... 0 min, 0.033 sec ( 42.224%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -130.547584701423 Eh :: :: total w/o Gsasa/hb -130.514377642906 Eh :: :: gradient norm 0.000461375677 Eh/a0 :: :: HOMO-LUMO gap 0.155498309309 eV :: ::.................................................:: :: SCC energy -132.189997613325 Eh :: :: -> isotropic ES 0.220421220020 Eh :: :: -> anisotropic ES -0.009574698839 Eh :: :: -> anisotropic XC 0.052441159115 Eh :: :: -> dispersion -0.141986573084 Eh :: :: -> Gsolv -0.077849483959 Eh :: :: -> Gelec -0.044642425442 Eh :: :: -> Gsasa -0.037730938388 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.634260932685 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 : 0.00046 estimated CPU time 24.63 min estimated wall time 2.05 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -12.15 18.65 28.36 31.57 38.52 46.97 eigval : 47.57 52.68 59.19 74.08 76.60 80.95 eigval : 90.65 97.97 109.24 117.12 121.45 127.65 eigval : 135.41 144.95 148.75 157.00 162.67 173.09 eigval : 182.03 190.00 197.34 217.86 223.81 228.70 eigval : 235.08 237.71 248.31 252.01 261.69 272.67 eigval : 286.22 287.08 291.75 297.94 317.63 331.14 eigval : 337.76 338.20 352.21 372.62 376.69 383.73 eigval : 402.62 409.30 419.60 421.38 422.29 431.46 eigval : 442.12 460.59 462.53 472.57 479.14 487.06 eigval : 497.76 502.02 506.42 508.08 511.67 522.17 eigval : 525.56 533.38 537.87 542.26 547.70 550.79 eigval : 557.82 562.69 570.99 577.80 593.87 607.19 eigval : 610.52 635.62 677.25 682.36 689.88 690.69 eigval : 705.62 720.05 733.21 746.45 751.24 765.15 eigval : 767.49 776.57 794.26 805.75 814.85 830.25 eigval : 831.40 836.28 839.73 849.65 867.01 872.44 eigval : 874.69 884.93 893.43 903.40 905.18 907.82 eigval : 910.53 916.84 927.81 953.42 990.74 1000.71 eigval : 1003.02 1036.04 1044.26 1050.63 1071.62 1076.69 eigval : 1086.72 1090.62 1093.63 1094.48 1106.55 1107.97 eigval : 1114.30 1127.05 1138.86 1146.87 1149.90 1158.62 eigval : 1169.58 1175.48 1179.59 1181.98 1202.39 1205.66 eigval : 1208.51 1212.42 1214.18 1229.21 1238.16 1242.46 eigval : 1246.07 1249.36 1255.31 1276.21 1291.04 1307.68 eigval : 1309.20 1310.89 1311.46 1313.41 1318.07 1321.04 eigval : 1322.69 1330.66 1342.44 1350.67 1355.99 1369.24 eigval : 1372.50 1396.58 1405.67 1414.95 1420.27 1427.46 eigval : 1436.05 1438.86 1445.17 1452.01 1460.26 1462.26 eigval : 1471.02 1481.73 1492.35 1527.56 1531.13 1534.77 eigval : 1542.65 1560.50 1568.32 1578.21 1634.42 1683.27 eigval : 1698.11 2863.50 2877.00 2906.72 2909.72 2923.18 eigval : 2924.73 2927.23 2941.36 2950.62 2963.06 2990.53 eigval : 2995.29 3023.88 3047.99 3054.22 3062.29 3079.18 eigval : 3085.72 3086.80 3092.51 3093.97 3096.88 3098.38 eigval : 3104.67 3107.62 3113.25 3113.73 3355.09 3418.55 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0806168 -29.4051 ... ... ... ... 106 2.0000 -0.4356819 -11.8555 107 2.0000 -0.4334812 -11.7956 108 2.0000 -0.4307708 -11.7219 109 2.0000 -0.4261638 -11.5965 110 2.0000 -0.4223251 -11.4921 111 2.0000 -0.4104205 -11.1681 112 2.0000 -0.4073348 -11.0841 113 2.0000 -0.3988086 -10.8521 114 2.0000 -0.3943435 -10.7306 115 2.0000 -0.3819376 -10.3931 116 2.0000 -0.3766593 -10.2494 117 1.0000 -0.3571381 -9.7182 118 0.9529 -0.3461434 -9.4190 (HOMO) 119 0.0471 -0.3404281 -9.2635 (LUMO) 120 -0.3034600 -8.2576 121 -0.2964028 -8.0655 122 -0.2488977 -6.7728 123 -0.2476383 -6.7386 124 -0.2444767 -6.6525 125 -0.2415936 -6.5741 126 -0.2336765 -6.3587 127 -0.2293446 -6.2408 128 -0.2145760 -5.8389 129 -0.2122911 -5.7767 ... ... ... 229 1.9049444 51.8362 ------------------------------------------------------------- HL-Gap 0.0057153 Eh 0.1555 eV Fermi-level -0.3550913 Eh -9.6625 eV # Z covCN q C6AA α(0) 1 7 N 2.689 -0.203 25.407 7.486 2 6 C 3.789 -0.008 20.729 6.484 3 6 C 3.790 -0.032 21.156 6.551 4 7 N 3.420 -0.100 23.184 7.151 5 6 C 3.775 -0.029 21.117 6.547 6 6 C 3.794 -0.008 20.734 6.484 7 7 N 2.688 -0.215 25.675 7.526 8 42 Mo 6.555 0.717 350.695 38.517 9 7 N 2.674 -0.237 26.202 7.602 10 6 C 3.800 0.001 20.569 6.457 11 6 C 3.782 -0.031 21.142 6.550 12 1 H 0.923 0.073 2.054 2.241 13 1 H 0.924 0.084 1.942 2.179 14 1 H 0.924 0.101 1.779 2.086 15 1 H 0.924 0.097 1.815 2.107 16 1 H 0.924 0.089 1.892 2.151 17 1 H 0.924 0.074 2.043 2.235 18 1 H 0.924 0.095 1.833 2.117 19 1 H 0.924 0.101 1.777 2.085 20 1 H 0.923 0.080 1.978 2.199 21 1 H 0.924 0.081 1.965 2.192 22 1 H 0.924 0.101 1.772 2.082 23 1 H 0.924 0.096 1.819 2.109 24 6 C 3.072 0.079 26.158 8.386 25 6 C 2.914 -0.061 29.506 8.907 26 6 C 2.918 -0.029 28.720 8.788 27 6 C 2.916 -0.038 28.945 8.822 28 6 C 2.919 -0.031 28.778 8.797 29 6 C 3.065 0.079 26.182 8.391 30 7 N 2.682 -0.130 23.830 7.250 31 6 C 2.924 -0.011 28.292 8.723 32 6 C 2.721 0.262 22.586 7.780 33 8 O 0.874 -0.464 23.004 6.431 34 17 Cl 0.929 -0.264 107.553 15.866 35 6 C 3.049 0.070 26.381 8.424 36 6 C 2.914 -0.060 29.500 8.906 37 6 C 2.916 -0.031 28.764 8.795 38 6 C 2.914 -0.040 29.002 8.831 39 6 C 2.914 -0.050 29.234 8.866 40 6 C 3.038 0.054 26.742 8.482 41 7 N 2.679 -0.117 23.544 7.206 42 6 C 2.944 -0.023 28.584 8.769 43 6 C 2.726 0.275 22.343 7.738 44 8 O 0.870 -0.390 21.480 6.214 45 17 Cl 0.953 -0.289 108.399 15.928 46 6 C 2.986 0.080 26.204 8.397 47 6 C 2.921 -0.047 29.177 8.858 48 6 C 2.917 -0.025 28.627 8.774 49 6 C 2.915 -0.028 28.700 8.785 50 6 C 2.922 -0.035 28.879 8.813 51 6 C 2.937 0.083 26.149 8.386 52 7 N 1.841 -0.186 25.852 7.535 53 6 C 2.902 0.022 27.525 8.602 54 6 C 2.724 0.285 22.173 7.709 55 8 O 0.872 -0.360 20.894 6.129 56 17 Cl 0.950 -0.224 106.216 15.767 57 1 H 0.926 0.061 2.188 2.313 58 1 H 0.926 0.057 2.237 2.339 59 1 H 0.926 0.042 2.426 2.436 60 1 H 0.925 0.013 2.842 2.636 61 1 H 0.925 0.084 1.938 2.177 62 1 H 0.926 0.057 2.238 2.340 63 1 H 0.926 0.057 2.238 2.340 64 1 H 0.926 0.050 2.316 2.380 65 1 H 0.926 0.040 2.454 2.450 66 1 H 0.925 0.054 2.276 2.359 67 1 H 0.926 0.065 2.144 2.290 68 1 H 0.926 0.060 2.201 2.320 69 1 H 0.926 0.050 2.317 2.380 70 1 H 0.925 0.027 2.630 2.536 71 1 H 0.926 0.074 2.045 2.236 72 7 N 2.574 -0.429 31.213 8.297 73 1 H 0.861 0.168 1.282 1.774 74 1 H 0.862 0.189 1.161 1.688 Mol. C6AA /au·bohr⁶ : 88699.726950 Mol. C8AA /au·bohr⁸ : 2610335.009186 Mol. α(0) /au : 474.485260 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 3.417 -- 24 C 1.235 2 C 0.993 8 Mo 0.888 2 6 C 3.973 -- 1 N 0.993 3 C 0.989 20 H 0.950 21 H 0.950 3 6 C 3.954 -- 2 C 0.989 4 N 0.968 22 H 0.958 23 H 0.948 4 7 N 3.510 -- 3 C 0.968 11 C 0.967 5 C 0.967 8 Mo 0.445 5 6 C 3.955 -- 6 C 0.988 4 N 0.967 19 H 0.955 18 H 0.953 6 6 C 3.972 -- 7 N 0.991 5 C 0.988 16 H 0.950 17 H 0.941 7 7 N 3.408 -- 35 C 1.253 6 C 0.991 8 Mo 0.836 8 42 Mo 6.868 -- 72 N 1.141 1 N 0.888 9 N 0.852 7 N 0.836 30 N 0.704 41 N 0.687 4 N 0.445 9 7 N 3.332 -- 46 C 1.149 10 C 0.989 8 Mo 0.852 10 6 C 3.969 -- 11 C 0.994 9 N 0.989 13 H 0.943 12 H 0.936 11 6 C 3.956 -- 10 C 0.994 4 N 0.967 14 H 0.954 15 H 0.951 12 1 H 0.986 -- 10 C 0.936 13 1 H 0.986 -- 10 C 0.943 14 1 H 0.988 -- 11 C 0.954 15 1 H 0.990 -- 11 C 0.951 16 1 H 0.989 -- 6 C 0.950 17 1 H 0.989 -- 6 C 0.941 18 1 H 0.990 -- 5 C 0.953 19 1 H 0.988 -- 5 C 0.955 20 1 H 0.989 -- 2 C 0.950 21 1 H 0.990 -- 2 C 0.950 22 1 H 0.988 -- 3 C 0.958 23 1 H 0.990 -- 3 C 0.948 24 6 C 3.934 -- 25 C 1.299 1 N 1.235 29 C 1.186 25 6 C 3.969 -- 26 C 1.489 24 C 1.299 57 H 0.962 26 6 C 3.941 -- 25 C 1.489 27 C 1.360 58 H 0.969 27 6 C 3.977 -- 28 C 1.497 26 C 1.360 59 H 0.970 28 6 C 3.952 -- 27 C 1.497 29 C 1.303 60 H 0.963 29 6 C 3.957 -- 28 C 1.303 24 C 1.186 30 N 1.184 30 7 N 3.411 -- 31 C 1.277 29 C 1.184 8 Mo 0.704 31 6 C 3.803 -- 32 C 1.292 30 N 1.277 61 H 0.906 32 6 C 3.832 -- 33 O 1.638 31 C 1.292 34 Cl 0.815 33 8 O 1.908 -- 32 C 1.638 34 Cl 0.130 34 17 Cl 1.029 -- 32 C 0.815 33 O 0.130 35 6 C 3.931 -- 36 C 1.291 7 N 1.253 40 C 1.173 36 6 C 3.964 -- 37 C 1.490 35 C 1.291 62 H 0.958 37 6 C 3.932 -- 36 C 1.490 38 C 1.359 63 H 0.969 38 6 C 3.952 -- 39 C 1.491 37 C 1.359 64 H 0.969 39 6 C 3.944 -- 38 C 1.491 40 C 1.309 65 H 0.960 40 6 C 3.951 -- 39 C 1.309 41 N 1.192 35 C 1.173 41 7 N 3.396 -- 42 C 1.275 40 C 1.192 8 Mo 0.687 42 6 C 3.794 -- 43 C 1.290 41 N 1.275 66 H 0.942 43 6 C 3.835 -- 44 O 1.650 42 C 1.290 45 Cl 0.807 44 8 O 2.029 -- 43 C 1.650 45 Cl 0.131 45 17 Cl 0.994 -- 43 C 0.807 44 O 0.131 46 6 C 3.961 -- 47 C 1.330 51 C 1.214 9 N 1.149 47 6 C 3.968 -- 48 C 1.483 46 C 1.330 67 H 0.956 50 C 0.101 48 6 C 3.969 -- 47 C 1.483 49 C 1.367 68 H 0.967 49 6 C 3.967 -- 50 C 1.499 48 C 1.367 69 H 0.967 50 6 C 3.973 -- 49 C 1.499 51 C 1.296 70 H 0.964 47 C 0.101 51 6 C 3.959 -- 50 C 1.296 46 C 1.214 52 N 1.197 52 7 N 3.166 -- 53 C 1.594 51 C 1.197 53 6 C 3.904 -- 52 N 1.594 54 C 1.112 71 H 0.947 54 6 C 3.855 -- 55 O 1.782 53 C 1.112 56 Cl 0.871 55 8 O 2.091 -- 54 C 1.782 56 Cl 0.160 56 17 Cl 1.086 -- 54 C 0.871 55 O 0.160 57 1 H 0.996 -- 25 C 0.962 58 1 H 0.996 -- 26 C 0.969 59 1 H 0.997 -- 27 C 0.970 60 1 H 0.999 -- 28 C 0.963 61 1 H 0.988 -- 31 C 0.906 62 1 H 0.996 -- 36 C 0.958 63 1 H 0.996 -- 37 C 0.969 64 1 H 0.996 -- 38 C 0.969 65 1 H 0.998 -- 39 C 0.960 66 1 H 0.993 -- 42 C 0.942 67 1 H 0.994 -- 47 C 0.956 68 1 H 0.994 -- 48 C 0.967 69 1 H 0.997 -- 49 C 0.967 70 1 H 0.998 -- 50 C 0.964 71 1 H 0.993 -- 53 C 0.947 72 7 N 3.179 -- 8 Mo 1.141 73 H 0.924 74 H 0.913 73 1 H 0.969 -- 72 N 0.924 74 1 H 0.960 -- 72 N 0.913 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.064 -8.201 -5.796 full: -0.233 -7.193 -4.788 21.971 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -1.988 78.383 169.327 37.619 10.568 -167.339 q+dip: -2.148 71.251 144.771 24.422 8.120 -142.623 full: -2.424 70.808 145.922 27.180 7.629 -143.498 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 751.9228005 center of mass at/Å : -3.6212320 -4.0382330 4.1821013 moments of inertia/u·Å² : 0.5525172E+04 0.7626233E+04 0.8266197E+04 rotational constants/cm⁻¹ : 0.3051060E-02 0.2210480E-02 0.2039345E-02 * 76 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4525649 2 6 C 3 6 C 1.5297196 3 6 C 4 7 N 1.4684287 4 7 N 5 6 C 1.4681992 5 6 C 6 6 C 1.5263060 6 6 C 7 7 N 1.4505679 1 7 N 8 42 Mo 2.0211422 7 7 N 8 42 Mo 2.0242531 8 42 Mo 9 7 N 2.0555794 9 7 N 10 6 C 1.4523388 4 7 N 11 6 C 1.4679508 10 6 C 11 6 C 1.5148452 10 6 C 12 1 H 1.1000853 10 6 C 13 1 H 1.0949098 11 6 C 14 1 H 1.0963309 11 6 C 15 1 H 1.0911016 6 6 C 16 1 H 1.0940103 6 6 C 17 1 H 1.0962520 5 6 C 18 1 H 1.0936609 5 6 C 19 1 H 1.0958930 2 6 C 20 1 H 1.0983979 2 6 C 21 1 H 1.0975654 3 6 C 22 1 H 1.0962474 3 6 C 23 1 H 1.0905524 1 7 N 24 6 C 1.3539665 24 6 C 25 6 C 1.4048828 25 6 C 26 6 C 1.3772150 26 6 C 27 6 C 1.3946344 27 6 C 28 6 C 1.3740108 24 6 C 29 6 C 1.4170044 28 6 C 29 6 C 1.4024077 8 42 Mo 30 7 N 2.0815000 29 6 C 30 7 N 1.3622992 30 7 N 31 6 C 1.3461249 31 6 C 32 6 C 1.3939931 32 6 C 33 8 O 1.2195301 7 7 N 35 6 C 1.3510477 35 6 C 36 6 C 1.4083184 36 6 C 37 6 C 1.3767260 37 6 C 38 6 C 1.3937757 38 6 C 39 6 C 1.3763640 35 6 C 40 6 C 1.4269442 39 6 C 40 6 C 1.4057104 8 42 Mo 41 7 N 2.1115285 (max) 40 6 C 41 7 N 1.3641435 41 7 N 42 6 C 1.3505876 42 6 C 43 6 C 1.3901643 43 6 C 44 8 O 1.2136390 9 7 N 46 6 C 1.3822232 46 6 C 47 6 C 1.4037415 47 6 C 48 6 C 1.3752658 48 6 C 49 6 C 1.3918903 49 6 C 50 6 C 1.3712648 46 6 C 51 6 C 1.4209374 50 6 C 51 6 C 1.4052369 51 6 C 52 7 N 1.3603678 52 7 N 53 6 C 1.2959602 54 6 C 55 8 O 1.2002859 25 6 C 57 1 H 1.0774145 26 6 C 58 1 H 1.0794386 27 6 C 59 1 H 1.0791364 28 6 C 60 1 H 1.0820546 31 6 C 61 1 H 1.0843915 36 6 C 62 1 H 1.0772623 37 6 C 63 1 H 1.0789767 38 6 C 64 1 H 1.0786616 39 6 C 65 1 H 1.0781363 42 6 C 66 1 H 1.0821429 47 6 C 67 1 H 1.0802135 48 6 C 68 1 H 1.0789265 49 6 C 69 1 H 1.0788173 50 6 C 70 1 H 1.0817002 53 6 C 71 1 H 1.0798778 8 42 Mo 72 7 N 1.9505546 72 7 N 73 1 H 1.0170541 72 7 N 74 1 H 1.0127356 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0867466 1.1000853 1.0772623 6 C 6 C 23 1.4122330 1.5297196 1.3712648 1 H 7 N 2 1.0148948 1.0170541 1.0127356 6 C 7 N 15 1.3951181 1.4684287 1.2959602 6 C 8 O 3 1.2111517 1.2195301 1.2002859 7 N 42 Mo 6 2.0407596 2.1115285 1.9505546 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -12.15 18.65 28.36 31.57 38.52 46.97 eigval : 47.57 52.68 59.19 74.08 76.60 80.95 eigval : 90.65 97.97 109.24 117.12 121.45 127.65 eigval : 135.41 144.95 148.75 157.00 162.67 173.09 eigval : 182.03 190.00 197.34 217.86 223.81 228.70 eigval : 235.08 237.71 248.31 252.01 261.69 272.67 eigval : 286.22 287.08 291.75 297.94 317.63 331.14 eigval : 337.76 338.20 352.21 372.62 376.69 383.73 eigval : 402.62 409.30 419.60 421.38 422.29 431.46 eigval : 442.12 460.59 462.53 472.57 479.14 487.06 eigval : 497.76 502.02 506.42 508.08 511.67 522.17 eigval : 525.56 533.38 537.87 542.26 547.70 550.79 eigval : 557.82 562.69 570.99 577.80 593.87 607.19 eigval : 610.52 635.62 677.25 682.36 689.88 690.69 eigval : 705.62 720.05 733.21 746.45 751.24 765.15 eigval : 767.49 776.57 794.26 805.75 814.85 830.25 eigval : 831.40 836.28 839.73 849.65 867.01 872.44 eigval : 874.69 884.93 893.43 903.40 905.18 907.82 eigval : 910.53 916.84 927.81 953.42 990.74 1000.71 eigval : 1003.02 1036.04 1044.26 1050.63 1071.62 1076.69 eigval : 1086.72 1090.62 1093.63 1094.48 1106.55 1107.97 eigval : 1114.30 1127.05 1138.86 1146.87 1149.90 1158.62 eigval : 1169.58 1175.48 1179.59 1181.98 1202.39 1205.66 eigval : 1208.51 1212.42 1214.18 1229.21 1238.16 1242.46 eigval : 1246.07 1249.36 1255.31 1276.21 1291.04 1307.68 eigval : 1309.20 1310.89 1311.46 1313.41 1318.07 1321.04 eigval : 1322.69 1330.66 1342.44 1350.67 1355.99 1369.24 eigval : 1372.50 1396.58 1405.67 1414.95 1420.27 1427.46 eigval : 1436.05 1438.86 1445.17 1452.01 1460.26 1462.26 eigval : 1471.02 1481.73 1492.35 1527.56 1531.13 1534.77 eigval : 1542.65 1560.50 1568.32 1578.21 1634.42 1683.27 eigval : 1698.11 2863.50 2877.00 2906.72 2909.72 2923.18 eigval : 2924.73 2927.23 2941.36 2950.62 2963.06 2990.53 eigval : 2995.29 3023.88 3047.99 3054.22 3062.29 3079.18 eigval : 3085.72 3086.80 3092.51 3093.97 3096.88 3098.38 eigval : 3104.67 3107.62 3113.25 3113.73 3355.09 3418.55 reduced masses (amu) 1: 26.00 2: 23.48 3: 21.84 4: 21.97 5: 22.88 6: 19.64 7: 19.25 8: 27.38 9: 24.99 10: 21.99 11: 25.97 12: 17.23 13: 20.55 14: 19.40 15: 21.16 16: 16.29 17: 18.46 18: 16.10 19: 17.94 20: 12.00 21: 17.47 22: 16.92 23: 15.96 24: 18.75 25: 26.50 26: 19.26 27: 15.34 28: 17.07 29: 15.32 30: 15.42 31: 20.56 32: 17.62 33: 17.80 34: 14.02 35: 18.28 36: 16.87 37: 30.72 38: 39.81 39: 18.06 40: 28.65 41: 15.54 42: 14.63 43: 15.00 44: 10.60 45: 15.01 46: 16.36 47: 24.60 48: 20.91 49: 11.52 50: 14.04 51: 16.89 52: 12.07 53: 11.22 54: 11.03 55: 13.33 56: 13.33 57: 20.03 58: 19.66 59: 18.13 60: 13.08 61: 13.65 62: 11.16 63: 11.35 64: 12.14 65: 11.13 66: 11.38 67: 11.33 68: 11.11 69: 11.22 70: 11.57 71: 11.63 72: 13.61 73: 12.26 74: 12.81 75: 12.03 76: 14.08 77: 11.74 78: 9.44 79: 11.99 80: 11.64 81: 11.74 82: 11.73 83: 11.31 84: 11.68 85: 10.64 86: 10.50 87: 10.60 88: 10.89 89: 11.18 90: 4.69 91: 10.96 92: 6.19 93: 6.58 94: 9.01 95: 4.33 96: 6.48 97: 5.07 98: 7.79 99: 6.39 100: 8.51 101: 4.53 102: 11.21 103: 4.32 104: 10.78 105: 7.06 106: 5.55 107: 10.18 108: 3.96 109: 10.61 110: 3.85 111: 8.92 112: 9.12 113: 3.82 114: 3.43 115: 3.86 116: 3.29 117: 3.04 118: 9.16 119: 8.35 120: 9.59 121: 11.23 122: 6.81 123: 8.09 124: 7.42 125: 11.32 126: 9.37 127: 9.91 128: 6.87 129: 7.24 130: 7.44 131: 9.16 132: 8.90 133: 8.68 134: 6.83 135: 7.74 136: 6.70 137: 7.18 138: 6.17 139: 2.30 140: 2.45 141: 2.60 142: 2.26 143: 3.45 144: 5.17 145: 4.75 146: 4.84 147: 5.76 148: 6.22 149: 6.19 150: 4.19 151: 4.80 152: 8.70 153: 5.73 154: 4.29 155: 9.23 156: 7.38 157: 6.76 158: 8.60 159: 6.88 160: 5.75 161: 6.88 162: 5.89 163: 5.73 164: 8.66 165: 10.61 166: 11.24 167: 3.54 168: 3.47 169: 8.98 170: 11.52 171: 9.47 172: 9.28 173: 9.16 174: 8.80 175: 4.49 176: 7.87 177: 9.77 178: 3.79 179: 6.38 180: 2.19 181: 6.87 182: 1.94 183: 1.97 184: 5.10 185: 8.80 186: 11.18 187: 11.47 188: 11.27 189: 11.32 190: 11.38 191: 13.10 192: 13.26 193: 13.30 194: 1.81 195: 1.94 196: 1.51 197: 1.82 198: 1.74 199: 1.77 200: 1.76 201: 1.61 202: 1.61 203: 1.74 204: 1.72 205: 1.73 206: 1.76 207: 1.77 208: 1.81 209: 1.81 210: 1.80 211: 1.79 212: 1.78 213: 1.76 214: 1.82 215: 1.87 216: 1.81 217: 1.91 218: 1.86 219: 1.86 220: 1.87 221: 1.69 222: 1.91 IR intensities (km·mol⁻¹) 1: 0.44 2: 0.93 3: 1.42 4: 1.76 5: 0.35 6: 6.16 7: 6.57 8: 1.46 9: 23.78 10: 14.42 11: 0.27 12: 1.95 13: 1.55 14: 5.58 15: 23.01 16: 7.94 17: 7.26 18: 12.73 19: 19.32 20: 3.73 21: 6.86 22: 12.30 23: 19.73 24: 30.53 25: 15.38 26: 3.56 27: 41.61 28: 6.98 29: 3.43 30: 7.11 31: 7.96 32: 2.11 33: 1.82 34: 49.97 35: 58.50 36: 2.10 37: 45.96 38: 20.22 39: 10.00 40: 22.59 41: 16.23 42: 91.18 43: 44.45 44: 45.88 45: 22.12 46: 28.60 47: 15.63 48: 45.66 49: 29.18 50: 26.24 51: 27.36 52: 11.80 53: 64.01 54: 59.46 55: 5.94 56: 28.31 57: 23.63 58: 47.37 59: 86.58 60: 21.81 61: 39.44 62: 40.17 63: 37.63 64: 38.85 65: 17.56 66: 30.87 67:206.39 68: 33.54 69: 28.65 70: 31.51 71: 40.49 72:113.15 73: 10.69 74:197.47 75: 4.84 76:199.26 77: 79.58 78:149.67 79: 10.37 80: 94.27 81: 39.42 82: 51.18 83: 15.95 84:316.48 85:122.82 86: 4.66 87: 30.69 88:131.93 89: 81.54 90:148.22 91:459.89 92:109.99 93: 68.62 94: 17.46 95: 53.42 96: 51.89 97: 23.01 98:224.89 99:673.74 100: 25.18 101: 42.81 102:290.55 103: 13.06 104: 22.16 105: 32.68 106: 3.70 107:235.85 108: 12.44 109: 43.44 110: 15.97 111: 24.42 112: 58.24 113: 4.04 114: 35.53 115: 2.36 116: 25.46 117: 19.33 118: 68.00 119:107.48 120:169.31 121:****** 122: 46.67 123: 2.36 124: 7.65 125: 93.15 126:207.11 127:117.22 128: 41.80 129: 62.49 130: 0.79 131: 80.79 132: 24.28 133: 59.23 134: 83.93 135: 21.68 136: 23.64 137: 76.20 138: 32.99 139: 16.33 140: 99.73 141:164.96 142: 19.33 143: 70.99 144: 26.46 145:255.52 146: 86.79 147: 44.37 148: 11.59 149: 88.95 150: 9.46 151: 22.31 152: 48.79 153: 2.33 154: 60.54 155: 12.65 156:272.78 157: 74.88 158: 81.86 159: 74.48 160: 8.56 161:124.10 162:158.96 163: 39.90 164: 40.40 165:102.32 166: 86.14 167: 82.14 168: 4.63 169:917.46 170:528.49 171: 12.16 172:163.65 173: 31.12 174:356.66 175: 11.88 176:351.01 177: 53.87 178:315.64 179:790.54 180: 58.93 181:301.57 182: 3.14 183: 7.59 184:364.74 185:153.02 186: 14.79 187: 24.42 188: 43.49 189: 58.84 190: 20.52 191:****** 192:****** 193:415.82 194:191.78 195:224.98 196: 68.70 197: 19.13 198: 61.08 199:231.02 200:194.96 201:367.61 202: 24.48 203: 31.39 204: 8.65 205: 6.77 206: 49.52 207: 42.04 208:204.30 209: 29.37 210: 38.15 211: 3.78 212: 18.47 213: 7.89 214: 15.64 215:142.78 216: 19.51 217:173.31 218:110.79 219: 34.45 220: 47.52 221: 99.89 222: 70.28 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 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 12.146485538820247 ................................................... : SETUP : :.................................................: : # frequencies 216 : : # 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 12.15 -2.27331 ( 0.35%) -1.47567 ( 99.65%) -1.47844 2 18.65 -2.01945 ( 1.90%) -1.34871 ( 98.10%) -1.36144 3 28.36 -1.77124 ( 9.38%) -1.22448 ( 90.62%) -1.27578 4 31.57 -1.70788 ( 13.71%) -1.19275 ( 86.29%) -1.26339 5 38.52 -1.59027 ( 26.05%) -1.13381 ( 73.95%) -1.25271 6 46.97 -1.47323 ( 43.77%) -1.07508 ( 56.23%) -1.24936 7 47.57 -1.46572 ( 45.03%) -1.07131 ( 54.97%) -1.24891 8 52.68 -1.40557 ( 55.19%) -1.04109 ( 44.81%) -1.24227 9 59.19 -1.33687 ( 66.27%) -1.00654 ( 33.73%) -1.22544 10 74.08 -1.20511 ( 82.81%) -0.94009 ( 17.19%) -1.15956 11 76.60 -1.18549 ( 84.64%) -0.93017 ( 15.36%) -1.14626 12 80.95 -1.15319 ( 87.29%) -0.91383 ( 12.71%) -1.12277 13 90.65 -1.08708 ( 91.53%) -0.88030 ( 8.47%) -1.06956 14 97.97 -1.04180 ( 93.65%) -0.85727 ( 6.35%) -1.03008 15 109.24 -0.97865 ( 95.80%) -0.82503 ( 4.20%) -0.97219 16 117.12 -0.93838 ( 96.79%) -0.80439 ( 3.21%) -0.93407 17 121.45 -0.91743 ( 97.21%) -0.79362 ( 2.79%) -0.91398 18 127.65 -0.88884 ( 97.70%) -0.77889 ( 2.30%) -0.88631 19 135.41 -0.85503 ( 98.17%) -0.76141 ( 1.83%) -0.85332 20 144.95 -0.81618 ( 98.60%) -0.74124 ( 1.40%) -0.81514 21 148.75 -0.80148 ( 98.74%) -0.73357 ( 1.26%) -0.80062 22 157.00 -0.77091 ( 98.98%) -0.71758 ( 1.02%) -0.77037 23 162.67 -0.75088 ( 99.12%) -0.70706 ( 0.88%) -0.75049 24 173.09 -0.71607 ( 99.31%) -0.68868 ( 0.69%) -0.71588 25 182.03 -0.68797 ( 99.43%) -0.67375 ( 0.57%) -0.68789 26 190.00 -0.66422 ( 99.52%) -0.66106 ( 0.48%) -0.66421 27 197.34 -0.64333 ( 99.59%) -0.64983 ( 0.41%) -0.64335 28 217.86 -0.58939 ( 99.72%) -0.62053 ( 0.28%) -0.58948 29 223.81 -0.57485 ( 99.75%) -0.61255 ( 0.25%) -0.57494 30 228.70 -0.56324 ( 99.77%) -0.60614 ( 0.23%) -0.56334 31 235.08 -0.54853 ( 99.80%) -0.59799 ( 0.20%) -0.54863 32 237.71 -0.54263 ( 99.80%) -0.59470 ( 0.20%) -0.54273 33 248.31 -0.51955 ( 99.84%) -0.58178 ( 0.16%) -0.51965 34 252.01 -0.51177 ( 99.85%) -0.57739 ( 0.15%) -0.51187 35 261.69 -0.49209 ( 99.87%) -0.56623 ( 0.13%) -0.49219 36 272.67 -0.47085 ( 99.89%) -0.55405 ( 0.11%) -0.47095 37 286.22 -0.44609 ( 99.91%) -0.53968 ( 0.09%) -0.44618 38 287.08 -0.44457 ( 99.91%) -0.53879 ( 0.09%) -0.44465 39 291.75 -0.43642 ( 99.91%) -0.53401 ( 0.09%) -0.43651 40 297.94 -0.42589 ( 99.92%) -0.52780 ( 0.08%) -0.42597 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.103E+19 24872.689 153.032 153.744 ROT 0.451E+08 888.752 2.981 38.004 INT 0.465E+26 25761.441 156.013 191.748 TR 0.199E+29 1481.254 4.968 45.711 TOT 27242.6951 160.9815 237.4592 993.5291 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.434140E-01 0.582624E+00 0.112825E+00 0.469800E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -130.077784921459 Eh :: ::.................................................:: :: total energy -130.547584700752 Eh :: :: zero point energy 0.539210287479 Eh :: :: G(RRHO) w/o ZPVE -0.069410508186 Eh :: :: G(RRHO) contrib. 0.469799779293 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -130.547584700752 Eh | | TOTAL ENTHALPY -129.964960415212 Eh | | TOTAL FREE ENERGY -130.077784921459 Eh | | GRADIENT NORM 0.000461364433 Eh/α | | HOMO-LUMO GAP 0.155520772904 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:18.229 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 13.381 sec * cpu-time: 0 d, 0 h, 2 min, 35.949 sec * ratio c/w: 11.655 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.205 sec * cpu-time: 0 d, 0 h, 0 min, 2.438 sec * ratio c/w: 11.920 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 2.245 sec * cpu-time: 0 d, 0 h, 0 min, 26.828 sec * ratio c/w: 11.949 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 10.654 sec * cpu-time: 0 d, 0 h, 2 min, 4.232 sec * ratio c/w: 11.661 speedup