----------------------------------------------------------- | ===================== | | 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 12:32:55.298 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node067 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 276 : : # atomic orbitals 272 : : # shells 164 : : # electrons 268 : : 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 -145.1533574 -0.145153E+03 0.484E+00 1.68 0.0 T 2 -144.6078017 0.545556E+00 0.481E+00 3.96 1.0 T 3 -146.5846468 -0.197685E+01 0.210E+00 2.33 1.0 T 4 -146.6164203 -0.317735E-01 0.146E+00 2.19 1.0 T 5 -146.6216599 -0.523965E-02 0.680E-01 2.32 1.0 T 6 -146.6230304 -0.137049E-02 0.575E-01 2.17 1.0 T 7 -146.6253185 -0.228807E-02 0.229E-01 2.16 1.0 T 8 -146.6257689 -0.450410E-03 0.671E-02 2.22 1.0 T 9 -146.6257563 0.125637E-04 0.997E-02 2.20 1.0 T 10 -146.6258316 -0.752938E-04 0.292E-02 2.20 1.0 T 11 -146.6258419 -0.102853E-04 0.218E-02 2.21 1.0 T 12 -146.6258519 -0.997632E-05 0.198E-02 2.21 1.0 T 13 -146.6258465 0.537621E-05 0.154E-02 2.21 1.0 T 14 -146.6258631 -0.165772E-04 0.498E-03 2.21 1.9 T 15 -146.6258634 -0.250840E-06 0.652E-03 2.21 1.4 T 16 -146.6258638 -0.473985E-06 0.178E-03 2.21 5.3 T 17 -146.6258639 -0.611450E-07 0.141E-03 2.21 6.6 T 18 -146.6258639 -0.478834E-07 0.101E-03 2.21 9.3 T 19 -146.6258640 -0.317700E-07 0.548E-04 2.21 17.1 T 20 -146.6258640 -0.137836E-07 0.208E-04 2.21 45.1 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0636545 -28.9435 ... ... ... ... 128 2.0000 -0.4174963 -11.3607 129 2.0000 -0.4144809 -11.2786 130 2.0000 -0.4135781 -11.2540 131 2.0000 -0.3938669 -10.7177 132 2.0000 -0.3824330 -10.4065 133 2.0000 -0.3741390 -10.1808 134 2.0000 -0.3645558 -9.9201 (HOMO) 135 -0.2834031 -7.7118 (LUMO) 136 -0.2714534 -7.3866 137 -0.2234414 -6.0801 138 -0.2086438 -5.6775 139 -0.1791501 -4.8749 ... ... ... 272 1.9580144 53.2803 ------------------------------------------------------------- HL-Gap 0.0811527 Eh 2.2083 eV Fermi-level -0.3239795 Eh -8.8159 eV SCC (total) 0 d, 0 h, 0 min, 0.704 sec SCC setup ... 0 min, 0.004 sec ( 0.546%) Dispersion ... 0 min, 0.004 sec ( 0.510%) classical contributions ... 0 min, 0.000 sec ( 0.058%) integral evaluation ... 0 min, 0.036 sec ( 5.161%) iterations ... 0 min, 0.592 sec ( 84.066%) molecular gradient ... 0 min, 0.066 sec ( 9.405%) printout ... 0 min, 0.002 sec ( 0.234%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.982033876072 Eh :: :: total w/o Gsasa/hb -144.944027520189 Eh :: :: gradient norm 0.084157707211 Eh/a0 :: :: HOMO-LUMO gap 2.208278254487 eV :: ::.................................................:: :: SCC energy -146.625863982480 Eh :: :: -> isotropic ES 0.141180323899 Eh :: :: -> anisotropic ES 0.011815749828 Eh :: :: -> anisotropic XC 0.082845144260 Eh :: :: -> dispersion -0.152193629347 Eh :: :: -> Gsolv -0.086243579866 Eh :: :: -> Gelec -0.048237223982 Eh :: :: -> Gsasa -0.042530235755 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.632866609698 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 342 : : ANC micro-cycles 20 : : degrees of freedom 336 : :.................................................: : 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 9.9918853854752080E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010031 0.010081 0.010244 0.010249 0.010431 0.010488 0.010616 0.010740 0.010865 0.010912 0.011116 Highest eigenvalues 1.334472 1.343879 1.391701 1.421361 1.426321 1.987633 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -146.6258640 -0.146626E+03 0.169E-04 2.21 0.0 T 2 -146.6258640 0.549079E-09 0.395E-04 2.21 23.7 T 3 -146.6258640 -0.917566E-09 0.515E-05 2.21 181.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.065 sec * total energy : -144.9820339 Eh change -0.7574670E-09 Eh gradient norm : 0.0841585 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3476694 α lambda -0.1524804E-01 maximum displ.: 0.0995241 α in ANC's #75, #76, #136, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.6944579 -0.146694E+03 0.159E-01 2.29 0.0 T 2 -146.6935847 0.873194E-03 0.277E-01 2.27 1.0 T 3 -146.6948676 -0.128284E-02 0.677E-02 2.28 1.0 T 4 -146.6945674 0.300131E-03 0.628E-02 2.29 1.0 T 5 -146.6948742 -0.306826E-03 0.122E-02 2.28 1.0 T 6 -146.6948782 -0.394682E-05 0.773E-03 2.28 1.2 T 7 -146.6948784 -0.250485E-06 0.549E-03 2.28 1.7 T 8 -146.6948788 -0.381169E-06 0.366E-03 2.28 2.6 T 9 -146.6948792 -0.355838E-06 0.283E-03 2.28 3.3 T 10 -146.6948793 -0.960885E-07 0.195E-03 2.28 4.8 T 11 -146.6948794 -0.152970E-06 0.123E-03 2.28 7.6 T 12 -146.6948795 -0.642113E-07 0.942E-04 2.28 9.9 T 13 -146.6948795 -0.650371E-08 0.345E-04 2.28 27.1 T SCC iter. ... 0 min, 0.292 sec gradient ... 0 min, 0.065 sec * total energy : -144.9922908 Eh change -0.1025697E-01 Eh gradient norm : 0.0318026 Eh/α predicted -0.8545577E-02 ( -16.69%) displ. norm : 0.3219751 α lambda -0.4587238E-02 maximum displ.: 0.1207666 α in ANC's #76, #75, #80, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.7336681 -0.146734E+03 0.113E-01 2.31 0.0 T 2 -146.7334771 0.191003E-03 0.196E-01 2.30 1.0 T 3 -146.7337754 -0.298298E-03 0.423E-02 2.30 1.0 T 4 -146.7337523 0.230949E-04 0.279E-02 2.31 1.0 T 5 -146.7337748 -0.225687E-04 0.136E-02 2.30 1.0 T 6 -146.7337797 -0.487032E-05 0.566E-03 2.30 1.7 T 7 -146.7337799 -0.221376E-06 0.393E-03 2.30 2.4 T 8 -146.7337801 -0.175156E-06 0.289E-03 2.30 3.2 T 9 -146.7337803 -0.212308E-06 0.199E-03 2.30 4.7 T 10 -146.7337804 -0.531280E-07 0.171E-03 2.30 5.5 T 11 -146.7337805 -0.127560E-06 0.790E-04 2.30 11.9 T 12 -146.7337805 -0.256631E-07 0.466E-04 2.30 20.1 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.061 sec * total energy : -144.9949197 Eh change -0.2628878E-02 Eh gradient norm : 0.0089246 Eh/α predicted -0.2534702E-02 ( -3.58%) displ. norm : 0.2124750 α lambda -0.7149971E-03 maximum displ.: 0.0661733 α in ANC's #19, #6, #76, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.7363828 -0.146736E+03 0.387E-02 2.29 0.0 T 2 -146.7363817 0.106459E-05 0.400E-02 2.30 1.0 T 3 -146.7363931 -0.113348E-04 0.266E-02 2.30 1.0 T 4 -146.7363948 -0.175835E-05 0.119E-02 2.29 1.0 T 5 -146.7363962 -0.139376E-05 0.772E-03 2.30 1.2 T 6 -146.7363968 -0.552794E-06 0.155E-03 2.30 6.0 T 7 -146.7363968 -0.216381E-07 0.155E-03 2.30 6.0 T 8 -146.7363968 -0.315928E-07 0.931E-04 2.30 10.1 T 9 -146.7363968 -0.271271E-07 0.676E-04 2.30 13.9 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.053 sec * total energy : -144.9954287 Eh change -0.5089543E-03 Eh gradient norm : 0.0063366 Eh/α predicted -0.3736857E-03 ( -26.58%) displ. norm : 0.2959177 α lambda -0.5680008E-03 maximum displ.: 0.1046671 α in ANC's #6, #19, #25, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.7345226 -0.146735E+03 0.372E-02 2.29 0.0 T 2 -146.7345232 -0.573889E-06 0.364E-02 2.30 1.0 T 3 -146.7345290 -0.580921E-05 0.257E-02 2.30 1.0 T 4 -146.7345294 -0.388023E-06 0.116E-02 2.30 1.0 T 5 -146.7345309 -0.151122E-05 0.632E-03 2.30 1.5 T 6 -146.7345313 -0.407559E-06 0.169E-03 2.30 5.5 T 7 -146.7345313 -0.273855E-07 0.153E-03 2.30 6.1 T 8 -146.7345313 -0.381830E-07 0.961E-04 2.30 9.7 T 9 -146.7345314 -0.247801E-07 0.758E-04 2.30 12.4 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.055 sec * total energy : -144.9957752 Eh change -0.3465653E-03 Eh gradient norm : 0.0049327 Eh/α predicted -0.3088814E-03 ( -10.87%) displ. norm : 0.2681282 α lambda -0.3476418E-03 maximum displ.: 0.1077149 α in ANC's #6, #7, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.7325430 -0.146733E+03 0.448E-02 2.28 0.0 T 2 -146.7325306 0.123999E-04 0.597E-02 2.29 1.0 T 3 -146.7325571 -0.265392E-04 0.218E-02 2.29 1.0 T 4 -146.7325575 -0.309695E-06 0.137E-02 2.28 1.0 T 5 -146.7325585 -0.102105E-05 0.753E-03 2.28 1.2 T 6 -146.7325593 -0.801858E-06 0.123E-03 2.28 7.6 T 7 -146.7325593 0.669505E-08 0.128E-03 2.28 7.3 T 8 -146.7325593 -0.328946E-07 0.762E-04 2.28 12.3 T 9 -146.7325593 -0.948995E-08 0.513E-04 2.28 18.3 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.056 sec * total energy : -144.9959553 Eh change -0.1800458E-03 Eh gradient norm : 0.0062634 Eh/α predicted -0.1863217E-03 ( 3.49%) displ. norm : 0.2024278 α lambda -0.2311157E-03 maximum displ.: 0.0820207 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.7323575 -0.146732E+03 0.244E-02 2.30 0.0 T 2 -146.7323504 0.708398E-05 0.259E-02 2.30 1.0 T 3 -146.7323594 -0.895659E-05 0.159E-02 2.30 1.0 T 4 -146.7323597 -0.301885E-06 0.105E-02 2.30 1.0 T 5 -146.7323612 -0.153869E-05 0.233E-03 2.30 4.0 T 6 -146.7323613 -0.598876E-07 0.110E-03 2.30 8.5 T 7 -146.7323613 -0.891166E-08 0.588E-04 2.30 15.9 T 8 -146.7323613 -0.985807E-08 0.207E-04 2.30 45.3 T SCC iter. ... 0 min, 0.198 sec gradient ... 0 min, 0.053 sec * total energy : -144.9961348 Eh change -0.1795051E-03 Eh gradient norm : 0.0045509 Eh/α predicted -0.1202933E-03 ( -32.99%) displ. norm : 0.3137268 α lambda -0.2843308E-03 maximum displ.: 0.1274485 α in ANC's #6, #7, #4, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.7336291 -0.146734E+03 0.348E-02 2.32 0.0 T 2 -146.7336116 0.174903E-04 0.360E-02 2.31 1.0 T 3 -146.7336329 -0.213138E-04 0.228E-02 2.32 1.0 T 4 -146.7336324 0.508972E-06 0.162E-02 2.32 1.0 T 5 -146.7336377 -0.535090E-05 0.211E-03 2.31 4.4 T 6 -146.7336377 0.471871E-08 0.135E-03 2.31 6.9 T 7 -146.7336378 -0.658114E-07 0.990E-04 2.31 9.5 T 8 -146.7336378 -0.138639E-07 0.578E-04 2.31 16.2 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.055 sec * total energy : -144.9963377 Eh change -0.2029383E-03 Eh gradient norm : 0.0032689 Eh/α predicted -0.1561607E-03 ( -23.05%) displ. norm : 0.3089398 α lambda -0.1772153E-03 maximum displ.: 0.1361355 α in ANC's #7, #6, #4, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.7343795 -0.146734E+03 0.304E-02 2.32 0.0 T 2 -146.7343701 0.937273E-05 0.280E-02 2.32 1.0 T 3 -146.7343787 -0.853858E-05 0.211E-02 2.33 1.0 T 4 -146.7343825 -0.377199E-05 0.135E-02 2.33 1.0 T 5 -146.7343842 -0.177975E-05 0.208E-03 2.32 4.5 T 6 -146.7343843 -0.544271E-07 0.121E-03 2.32 7.7 T 7 -146.7343843 0.381525E-08 0.927E-04 2.32 10.1 T 8 -146.7343843 -0.418318E-07 0.548E-04 2.32 17.1 T SCC iter. ... 0 min, 0.199 sec gradient ... 0 min, 0.053 sec * total energy : -144.9964765 Eh change -0.1387501E-03 Eh gradient norm : 0.0033769 Eh/α predicted -0.9706506E-04 ( -30.04%) displ. norm : 0.3253096 α lambda -0.1738674E-03 maximum displ.: 0.1528045 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.7351546 -0.146735E+03 0.304E-02 2.33 0.0 T 2 -146.7351497 0.494984E-05 0.289E-02 2.33 1.0 T 3 -146.7351547 -0.504731E-05 0.208E-02 2.33 1.0 T 4 -146.7351563 -0.164057E-05 0.978E-03 2.33 1.0 T 5 -146.7351574 -0.109181E-05 0.251E-03 2.33 3.7 T 6 -146.7351576 -0.120983E-06 0.120E-03 2.33 7.8 T 7 -146.7351576 -0.555548E-08 0.904E-04 2.33 10.4 T 8 -146.7351576 -0.208845E-07 0.537E-04 2.33 17.5 T SCC iter. ... 0 min, 0.192 sec gradient ... 0 min, 0.057 sec * total energy : -144.9966137 Eh change -0.1372070E-03 Eh gradient norm : 0.0030468 Eh/α predicted -0.9613428E-04 ( -29.93%) displ. norm : 0.3227148 α lambda -0.1568598E-03 maximum displ.: 0.1605295 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.7354411 -0.146735E+03 0.292E-02 2.33 0.0 T 2 -146.7354392 0.183760E-05 0.276E-02 2.33 1.0 T 3 -146.7354412 -0.198522E-05 0.208E-02 2.33 1.0 T 4 -146.7354424 -0.121054E-05 0.669E-03 2.33 1.4 T 5 -146.7354429 -0.505739E-06 0.345E-03 2.33 2.7 T 6 -146.7354431 -0.137975E-06 0.729E-04 2.33 12.8 T 7 -146.7354431 0.278138E-08 0.766E-04 2.33 12.2 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.051 sec * total energy : -144.9967343 Eh change -0.1206177E-03 Eh gradient norm : 0.0028314 Eh/α predicted -0.8659890E-04 ( -28.20%) displ. norm : 0.2871898 α lambda -0.1200444E-03 maximum displ.: 0.1487020 α in ANC's #7, #4, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.7353056 -0.146735E+03 0.249E-02 2.32 0.0 T 2 -146.7353042 0.142971E-05 0.228E-02 2.33 1.0 T 3 -146.7353053 -0.110814E-05 0.186E-02 2.32 1.0 T 4 -146.7353064 -0.110014E-05 0.662E-03 2.32 1.4 T 5 -146.7353070 -0.557777E-06 0.258E-03 2.32 3.6 T 6 -146.7353070 -0.614747E-07 0.577E-04 2.32 16.2 T 7 -146.7353070 -0.272934E-09 0.595E-04 2.32 15.7 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.053 sec * total energy : -144.9968293 Eh change -0.9496210E-04 Eh gradient norm : 0.0024669 Eh/α predicted -0.6497280E-04 ( -31.58%) displ. norm : 0.3054945 α lambda -0.1162462E-03 maximum displ.: 0.1592802 α in ANC's #7, #4, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.7348050 -0.146735E+03 0.253E-02 2.32 0.0 T 2 -146.7348033 0.166784E-05 0.204E-02 2.32 1.0 T 3 -146.7348021 0.119945E-05 0.222E-02 2.32 1.0 T 4 -146.7348053 -0.319116E-05 0.761E-03 2.32 1.2 T 5 -146.7348064 -0.110281E-05 0.194E-03 2.32 4.8 T 6 -146.7348065 -0.494801E-07 0.635E-04 2.32 14.8 T 7 -146.7348065 -0.275136E-08 0.621E-04 2.32 15.1 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.054 sec * total energy : -144.9969238 Eh change -0.9456744E-04 Eh gradient norm : 0.0020608 Eh/α predicted -0.6354832E-04 ( -32.80%) displ. norm : 0.3663261 α lambda -0.1311864E-03 maximum displ.: 0.1886051 α in ANC's #7, #4, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.7340916 -0.146734E+03 0.293E-02 2.31 0.0 T 2 -146.7340903 0.131723E-05 0.204E-02 2.32 1.0 T 3 -146.7340808 0.953658E-05 0.291E-02 2.31 1.0 T 4 -146.7340920 -0.112230E-04 0.843E-03 2.31 1.1 T 5 -146.7340931 -0.114361E-05 0.198E-03 2.32 4.7 T 6 -146.7340932 -0.444325E-07 0.811E-04 2.32 11.5 T 7 -146.7340932 -0.597666E-08 0.765E-04 2.32 12.2 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.056 sec * total energy : -144.9970276 Eh change -0.1037372E-03 Eh gradient norm : 0.0024217 Eh/α predicted -0.7439713E-04 ( -28.28%) displ. norm : 0.3840926 α lambda -0.1292217E-03 maximum displ.: 0.1931128 α in ANC's #7, #4, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.7337424 -0.146734E+03 0.300E-02 2.31 0.0 T 2 -146.7337425 -0.622496E-07 0.202E-02 2.31 1.0 T 3 -146.7337391 0.340346E-05 0.274E-02 2.31 1.0 T 4 -146.7337432 -0.414017E-05 0.379E-03 2.31 2.5 T 5 -146.7337434 -0.148290E-06 0.174E-03 2.31 5.4 T 6 -146.7337434 -0.232745E-07 0.840E-04 2.31 11.1 T 7 -146.7337434 -0.971633E-08 0.699E-04 2.31 13.4 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.053 sec * total energy : -144.9971307 Eh change -0.1031567E-03 Eh gradient norm : 0.0030252 Eh/α predicted -0.7414592E-04 ( -28.12%) displ. norm : 0.3978708 α lambda -0.1277167E-03 maximum displ.: 0.1936041 α in ANC's #7, #4, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.7339005 -0.146734E+03 0.311E-02 2.31 0.0 T 2 -146.7338994 0.115091E-05 0.244E-02 2.31 1.0 T 3 -146.7338977 0.168137E-05 0.264E-02 2.31 1.0 T 4 -146.7339013 -0.360777E-05 0.742E-03 2.31 1.3 T 5 -146.7339017 -0.396456E-06 0.120E-03 2.31 7.8 T 6 -146.7339017 -0.119084E-07 0.770E-04 2.31 12.2 T 7 -146.7339017 -0.303774E-08 0.855E-04 2.31 11.0 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.053 sec * total energy : -144.9972296 Eh change -0.9891792E-04 Eh gradient norm : 0.0030390 Eh/α predicted -0.7397090E-04 ( -25.22%) displ. norm : 0.3636492 α lambda -0.1044147E-03 maximum displ.: 0.1706298 α in ANC's #7, #4, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.7345560 -0.146735E+03 0.289E-02 2.32 0.0 T 2 -146.7345497 0.636394E-05 0.279E-02 2.31 1.0 T 3 -146.7345553 -0.567694E-05 0.215E-02 2.32 1.0 T 4 -146.7345559 -0.533038E-06 0.119E-02 2.32 1.0 T 5 -146.7345588 -0.290293E-05 0.158E-03 2.32 5.9 T 6 -146.7345588 -0.251312E-07 0.842E-04 2.32 11.1 T 7 -146.7345588 -0.507703E-08 0.626E-04 2.32 15.0 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.053 sec * total energy : -144.9973072 Eh change -0.7755544E-04 Eh gradient norm : 0.0022074 Eh/α predicted -0.5911230E-04 ( -23.78%) displ. norm : 0.2847597 α lambda -0.7201204E-04 maximum displ.: 0.1277844 α in ANC's #7, #4, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.7353862 -0.146735E+03 0.227E-02 2.32 0.0 T 2 -146.7353777 0.845610E-05 0.248E-02 2.32 1.0 T 3 -146.7353881 -0.103245E-04 0.161E-02 2.32 1.0 T 4 -146.7353852 0.285446E-05 0.102E-02 2.32 1.0 T 5 -146.7353897 -0.447932E-05 0.221E-03 2.32 4.2 T 6 -146.7353898 -0.129926E-06 0.714E-04 2.32 13.1 T 7 -146.7353898 -0.305735E-08 0.584E-04 2.32 16.0 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.052 sec * total energy : -144.9973623 Eh change -0.5513800E-04 Eh gradient norm : 0.0014147 Eh/α predicted -0.3892953E-04 ( -29.40%) displ. norm : 0.4174582 α lambda -0.6524979E-04 maximum displ.: 0.1874165 α in ANC's #4, #7, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.7359327 -0.146736E+03 0.332E-02 2.32 0.0 T 2 -146.7359117 0.210019E-04 0.350E-02 2.32 1.0 T 3 -146.7359372 -0.254723E-04 0.255E-02 2.32 1.0 T 4 -146.7359279 0.930353E-05 0.147E-02 2.32 1.0 T 5 -146.7359420 -0.140691E-04 0.413E-03 2.32 2.3 T 6 -146.7359426 -0.657205E-06 0.111E-03 2.32 8.4 T 7 -146.7359426 -0.615830E-08 0.875E-04 2.32 10.7 T 8 -146.7359426 -0.788083E-08 0.437E-04 2.32 21.4 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.055 sec * total energy : -144.9974286 Eh change -0.6621862E-04 Eh gradient norm : 0.0024869 Eh/α predicted -0.3515401E-04 ( -46.91%) displ. norm : 0.1964401 α lambda -0.4887200E-04 maximum displ.: 0.0876093 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.7360329 -0.146736E+03 0.149E-02 2.32 0.0 T 2 -146.7360314 0.150752E-05 0.122E-02 2.32 1.0 T 3 -146.7360307 0.696322E-06 0.152E-02 2.32 1.0 T 4 -146.7360316 -0.882466E-06 0.584E-03 2.32 1.6 T 5 -146.7360339 -0.230954E-05 0.189E-03 2.32 5.0 T 6 -146.7360340 -0.765846E-07 0.542E-04 2.32 17.3 T 7 -146.7360340 0.110987E-09 0.563E-04 2.32 16.6 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.053 sec * total energy : -144.9974723 Eh change -0.4369665E-04 Eh gradient norm : 0.0025476 Eh/α predicted -0.2538253E-04 ( -41.91%) displ. norm : 0.4059624 α lambda -0.1175453E-03 maximum displ.: 0.1698712 α in ANC's #3, #4, #7, ... * RMSD in coord.: 0.4465381 α energy gain -0.1543838E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9465283143288299E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010016 0.010046 0.010177 0.010206 0.010388 0.010477 0.010569 0.010823 0.010897 0.011019 0.011175 Highest eigenvalues 1.384143 1.398605 1.409369 1.464335 1.467040 2.015293 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.7355902 -0.146736E+03 0.328E-02 2.31 0.0 T 2 -146.7355880 0.219534E-05 0.254E-02 2.32 1.0 T 3 -146.7355844 0.360629E-05 0.316E-02 2.32 1.0 T 4 -146.7355903 -0.588425E-05 0.108E-02 2.32 1.0 T 5 -146.7355929 -0.255573E-05 0.396E-03 2.32 2.4 T 6 -146.7355930 -0.135962E-06 0.985E-04 2.32 9.5 T 7 -146.7355930 -0.147793E-11 0.112E-03 2.32 8.4 T 8 -146.7355930 -0.266670E-07 0.612E-04 2.32 15.3 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.061 sec * total energy : -144.9975628 Eh change -0.9058933E-04 Eh gradient norm : 0.0022709 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0375897 α lambda -0.2695754E-04 maximum displ.: 0.0137672 α in ANC's #24, #26, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.7355187 -0.146736E+03 0.668E-03 2.32 0.0 T 2 -146.7355175 0.115009E-05 0.102E-02 2.32 1.0 T 3 -146.7355193 -0.171713E-05 0.348E-03 2.32 2.7 T 4 -146.7355191 0.113491E-06 0.292E-03 2.32 3.2 T 5 -146.7355193 -0.141929E-06 0.138E-03 2.32 6.8 T 6 -146.7355193 -0.239394E-07 0.511E-04 2.32 18.3 T 7 -146.7355193 -0.192807E-08 0.529E-04 2.32 17.7 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.062 sec * total energy : -144.9975855 Eh change -0.2262278E-04 Eh gradient norm : 0.0013578 Eh/α predicted -0.1350950E-04 ( -40.28%) displ. norm : 0.2310046 α lambda -0.7931243E-04 maximum displ.: 0.0831436 α in ANC's #26, #1, #24, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.7347388 -0.146735E+03 0.432E-02 2.31 0.0 T 2 -146.7346680 0.707512E-04 0.757E-02 2.31 1.0 T 3 -146.7347700 -0.101965E-03 0.194E-02 2.31 1.0 T 4 -146.7347649 0.510118E-05 0.158E-02 2.31 1.0 T 5 -146.7347699 -0.500388E-05 0.837E-03 2.31 1.1 T 6 -146.7347715 -0.159377E-05 0.240E-03 2.31 3.9 T 7 -146.7347715 -0.444258E-07 0.184E-03 2.31 5.1 T 8 -146.7347716 -0.751926E-07 0.127E-03 2.31 7.3 T 9 -146.7347716 -0.321896E-07 0.150E-03 2.31 6.3 T 10 -146.7347717 -0.482854E-07 0.672E-04 2.31 13.9 T 11 -146.7347717 -0.180486E-07 0.478E-04 2.31 19.6 T SCC iter. ... 0 min, 0.389 sec gradient ... 0 min, 0.062 sec * total energy : -144.9976136 Eh change -0.2811509E-04 Eh gradient norm : 0.0041065 Eh/α predicted -0.4060340E-04 ( 44.42%) displ. norm : 0.0488207 α lambda -0.5099165E-04 maximum displ.: 0.0189028 α in ANC's #1, #24, #5, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.7349000 -0.146735E+03 0.112E-02 2.31 0.0 T 2 -146.7348998 0.186664E-06 0.151E-02 2.31 1.0 T 3 -146.7349007 -0.906644E-06 0.505E-03 2.31 1.9 T 4 -146.7349007 -0.166608E-08 0.256E-03 2.31 3.7 T 5 -146.7349008 -0.616225E-07 0.172E-03 2.31 5.4 T 6 -146.7349008 -0.278818E-07 0.270E-04 2.31 34.7 T 7 -146.7349008 0.104450E-08 0.239E-04 2.31 39.2 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.061 sec * total energy : -144.9976452 Eh change -0.3156848E-04 Eh gradient norm : 0.0028349 Eh/α predicted -0.2556577E-04 ( -19.01%) displ. norm : 0.0485350 α lambda -0.3404914E-04 maximum displ.: 0.0204338 α in ANC's #1, #5, #14, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.7353776 -0.146735E+03 0.890E-03 2.32 0.0 T 2 -146.7353763 0.129559E-05 0.159E-02 2.32 1.0 T 3 -146.7353783 -0.196420E-05 0.363E-03 2.32 2.6 T 4 -146.7353781 0.193516E-06 0.330E-03 2.32 2.8 T 5 -146.7353783 -0.206271E-06 0.163E-03 2.32 5.7 T 6 -146.7353783 -0.336276E-07 0.450E-04 2.32 20.8 T 7 -146.7353783 0.181529E-08 0.437E-04 2.32 21.4 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.063 sec * total energy : -144.9976707 Eh change -0.2553595E-04 Eh gradient norm : 0.0014063 Eh/α predicted -0.1706897E-04 ( -33.16%) displ. norm : 0.1800322 α lambda -0.3729368E-04 maximum displ.: 0.0828624 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.7357347 -0.146736E+03 0.249E-02 2.32 0.0 T 2 -146.7357305 0.417645E-05 0.378E-02 2.32 1.0 T 3 -146.7357363 -0.579249E-05 0.110E-02 2.32 1.0 T 4 -146.7357362 0.139607E-06 0.670E-03 2.32 1.4 T 5 -146.7357365 -0.307221E-06 0.192E-03 2.32 4.9 T 6 -146.7357365 -0.335476E-07 0.910E-04 2.32 10.3 T 7 -146.7357365 -0.527439E-08 0.867E-04 2.32 10.8 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.063 sec * total energy : -144.9977055 Eh change -0.3485513E-04 Eh gradient norm : 0.0024193 Eh/α predicted -0.1892028E-04 ( -45.72%) displ. norm : 0.1270477 α lambda -0.2655736E-04 maximum displ.: 0.0594001 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.7356320 -0.146736E+03 0.163E-02 2.32 0.0 T 2 -146.7356307 0.127230E-05 0.212E-02 2.32 1.0 T 3 -146.7356324 -0.165345E-05 0.812E-03 2.32 1.2 T 4 -146.7356324 -0.211276E-07 0.433E-03 2.32 2.2 T 5 -146.7356325 -0.117413E-06 0.796E-04 2.32 11.8 T 6 -146.7356325 -0.568312E-08 0.485E-04 2.32 19.3 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.061 sec * total energy : -144.9977294 Eh change -0.2381036E-04 Eh gradient norm : 0.0022820 Eh/α predicted -0.1349324E-04 ( -43.33%) displ. norm : 0.3102987 α lambda -0.6376366E-04 maximum displ.: 0.1472478 α in ANC's #1, #5, #9, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.7352045 -0.146735E+03 0.384E-02 2.32 0.0 T 2 -146.7351992 0.536631E-05 0.465E-02 2.32 1.0 T 3 -146.7352060 -0.680145E-05 0.205E-02 2.32 1.0 T 4 -146.7352064 -0.420568E-06 0.863E-03 2.32 1.1 T 5 -146.7352068 -0.433146E-06 0.140E-03 2.32 6.7 T 6 -146.7352068 -0.178240E-07 0.927E-04 2.32 10.1 T 7 -146.7352068 -0.393177E-08 0.758E-04 2.32 12.4 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.063 sec * total energy : -144.9977760 Eh change -0.4666686E-04 Eh gradient norm : 0.0017308 Eh/α predicted -0.3495228E-04 ( -25.10%) displ. norm : 0.3189347 α lambda -0.3239516E-04 maximum displ.: 0.1601376 α in ANC's #1, #5, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.7350725 -0.146735E+03 0.361E-02 2.32 0.0 T 2 -146.7350694 0.305093E-05 0.378E-02 2.32 1.0 T 3 -146.7350729 -0.344286E-05 0.222E-02 2.32 1.0 T 4 -146.7350738 -0.917488E-06 0.669E-03 2.33 1.4 T 5 -146.7350740 -0.226561E-06 0.102E-03 2.32 9.2 T 6 -146.7350740 -0.836485E-08 0.821E-04 2.32 11.4 T 7 -146.7350740 -0.440059E-08 0.708E-04 2.32 13.2 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.064 sec * total energy : -144.9978070 Eh change -0.3100186E-04 Eh gradient norm : 0.0017514 Eh/α predicted -0.1693005E-04 ( -45.39%) displ. norm : 0.1310968 α lambda -0.2213917E-04 maximum displ.: 0.0707412 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.7361662 -0.146736E+03 0.134E-02 2.32 0.0 T 2 -146.7361660 0.223957E-06 0.911E-03 2.32 1.0 T 3 -146.7361634 0.266290E-05 0.142E-02 2.33 1.0 T 4 -146.7361664 -0.304788E-05 0.376E-03 2.32 2.5 T 5 -146.7361668 -0.364401E-06 0.151E-03 2.32 6.2 T 6 -146.7361668 -0.386526E-07 0.890E-04 2.32 10.5 T 7 -146.7361668 -0.183165E-07 0.932E-04 2.32 10.0 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.061 sec * total energy : -144.9978322 Eh change -0.2513472E-04 Eh gradient norm : 0.0016973 Eh/α predicted -0.1115460E-04 ( -55.62%) displ. norm : 0.2747076 α lambda -0.3286350E-04 maximum displ.: 0.1452717 α in ANC's #1, #4, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.7359947 -0.146736E+03 0.287E-02 2.33 0.0 T 2 -146.7359945 0.227394E-06 0.195E-02 2.32 1.0 T 3 -146.7359904 0.409689E-05 0.283E-02 2.33 1.0 T 4 -146.7359953 -0.489203E-05 0.527E-03 2.33 1.8 T 5 -146.7359956 -0.337897E-06 0.231E-03 2.33 4.1 T 6 -146.7359956 -0.453395E-07 0.104E-03 2.33 9.0 T 7 -146.7359957 -0.131858E-07 0.116E-03 2.33 8.1 T 8 -146.7359957 -0.331195E-07 0.554E-04 2.33 16.9 T 9 -146.7359957 -0.123996E-07 0.397E-04 2.33 23.6 T SCC iter. ... 0 min, 0.323 sec gradient ... 0 min, 0.061 sec * total energy : -144.9978692 Eh change -0.3700728E-04 Eh gradient norm : 0.0012888 Eh/α predicted -0.1698329E-04 ( -54.11%) displ. norm : 0.2738961 α lambda -0.3157039E-04 maximum displ.: 0.1402338 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.7363152 -0.146736E+03 0.281E-02 2.32 0.0 T 2 -146.7363141 0.106017E-05 0.231E-02 2.32 1.0 T 3 -146.7363139 0.200647E-06 0.218E-02 2.32 1.0 T 4 -146.7363158 -0.192259E-05 0.740E-03 2.32 1.3 T 5 -146.7363162 -0.357715E-06 0.220E-03 2.32 4.3 T 6 -146.7363162 -0.455932E-07 0.118E-03 2.32 7.9 T 7 -146.7363163 -0.128071E-07 0.116E-03 2.32 8.1 T 8 -146.7363163 -0.503168E-07 0.654E-04 2.32 14.3 T 9 -146.7363163 -0.184791E-07 0.489E-04 2.32 19.2 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.064 sec * total energy : -144.9979033 Eh change -0.3417222E-04 Eh gradient norm : 0.0013216 Eh/α predicted -0.1631305E-04 ( -52.26%) displ. norm : 0.2575553 α lambda -0.2499558E-04 maximum displ.: 0.1339327 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.7358954 -0.146736E+03 0.253E-02 2.32 0.0 T 2 -146.7358953 0.916202E-07 0.172E-02 2.32 1.0 T 3 -146.7358937 0.160409E-05 0.235E-02 2.32 1.0 T 4 -146.7358956 -0.197075E-05 0.229E-03 2.32 4.1 T 5 -146.7358957 -0.508915E-07 0.949E-04 2.32 9.9 T 6 -146.7358957 -0.788492E-08 0.592E-04 2.32 15.8 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.064 sec * total energy : -144.9979321 Eh change -0.2873775E-04 Eh gradient norm : 0.0011199 Eh/α predicted -0.1286759E-04 ( -55.22%) displ. norm : 0.2452408 α lambda -0.2415475E-04 maximum displ.: 0.1244772 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.7358043 -0.146736E+03 0.238E-02 2.32 0.0 T 2 -146.7358033 0.998600E-06 0.232E-02 2.32 1.0 T 3 -146.7358044 -0.105203E-05 0.155E-02 2.32 1.0 T 4 -146.7358048 -0.422286E-06 0.421E-03 2.32 2.2 T 5 -146.7358050 -0.214490E-06 0.101E-03 2.32 9.3 T 6 -146.7358050 -0.143446E-07 0.848E-04 2.32 11.0 T 7 -146.7358050 -0.754522E-08 0.766E-04 2.32 12.2 T SCC iter. ... 0 min, 0.255 sec gradient ... 0 min, 0.061 sec * total energy : -144.9979595 Eh change -0.2743997E-04 Eh gradient norm : 0.0010257 Eh/α predicted -0.1240421E-04 ( -54.80%) displ. norm : 0.2299592 α lambda -0.1982514E-04 maximum displ.: 0.1192823 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.7355909 -0.146736E+03 0.213E-02 2.32 0.0 T 2 -146.7355906 0.318220E-06 0.180E-02 2.32 1.0 T 3 -146.7355907 -0.133632E-06 0.157E-02 2.32 1.0 T 4 -146.7355912 -0.507791E-06 0.266E-03 2.32 3.5 T 5 -146.7355914 -0.145891E-06 0.163E-03 2.32 5.8 T 6 -146.7355914 -0.221112E-07 0.480E-04 2.32 19.5 T 7 -146.7355914 -0.152235E-08 0.487E-04 2.32 19.2 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.062 sec * total energy : -144.9979803 Eh change -0.2081341E-04 Eh gradient norm : 0.0009256 Eh/α predicted -0.1014648E-04 ( -51.25%) displ. norm : 0.1514738 α lambda -0.1205348E-04 maximum displ.: 0.0792543 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.7356261 -0.146736E+03 0.121E-02 2.32 0.0 T 2 -146.7356261 0.564591E-07 0.882E-03 2.32 1.1 T 3 -146.7356256 0.450981E-06 0.113E-02 2.32 1.0 T 4 -146.7356263 -0.649762E-06 0.185E-03 2.32 5.1 T 5 -146.7356263 -0.390372E-07 0.859E-04 2.32 10.9 T 6 -146.7356263 -0.666120E-08 0.491E-04 2.32 19.1 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.063 sec * total energy : -144.9979922 Eh change -0.1190214E-04 Eh gradient norm : 0.0008859 Eh/α predicted -0.6092480E-05 ( -48.81%) displ. norm : 0.1131807 α lambda -0.8724650E-05 maximum displ.: 0.0635637 α in ANC's #1, #7, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.7356780 -0.146736E+03 0.109E-02 2.32 0.0 T 2 -146.7356776 0.411131E-06 0.861E-03 2.31 1.1 T 3 -146.7356772 0.384956E-06 0.101E-02 2.32 1.0 T 4 -146.7356779 -0.744923E-06 0.319E-03 2.32 2.9 T 5 -146.7356782 -0.300458E-06 0.619E-04 2.31 15.1 T 6 -146.7356782 -0.404501E-08 0.410E-04 2.32 22.8 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.063 sec * total energy : -144.9980010 Eh change -0.8758574E-05 Eh gradient norm : 0.0006832 Eh/α predicted -0.4390376E-05 ( -49.87%) displ. norm : 0.0877597 α lambda -0.7780488E-05 maximum displ.: 0.0435366 α in ANC's #1, #7, #15, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.7358996 -0.146736E+03 0.953E-03 2.32 0.0 T 2 -146.7358987 0.874996E-06 0.121E-02 2.32 1.0 T 3 -146.7359000 -0.128059E-05 0.478E-03 2.32 2.0 T 4 -146.7358999 0.667177E-07 0.401E-03 2.32 2.3 T 5 -146.7359000 -0.128731E-06 0.745E-04 2.32 12.6 T 6 -146.7359000 -0.562923E-08 0.374E-04 2.32 25.1 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.063 sec * total energy : -144.9980083 Eh change -0.7313601E-05 Eh gradient norm : 0.0006037 Eh/α predicted -0.3904919E-05 ( -46.61%) displ. norm : 0.0870219 α lambda -0.5977890E-05 maximum displ.: 0.0515148 α in ANC's #1, #15, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -146.7357784 -0.146736E+03 0.107E-02 2.32 0.0 T 2 -146.7357777 0.759853E-06 0.143E-02 2.32 1.0 T 3 -146.7357788 -0.113615E-05 0.490E-03 2.32 1.9 T 4 -146.7357788 0.624725E-07 0.336E-03 2.32 2.8 T 5 -146.7357789 -0.101520E-06 0.918E-04 2.32 10.2 T 6 -146.7357789 -0.974680E-08 0.286E-04 2.32 32.8 T SCC iter. ... 0 min, 0.240 sec gradient ... 0 min, 0.062 sec * total energy : -144.9980138 Eh change -0.5464519E-05 Eh gradient norm : 0.0006355 Eh/α predicted -0.3001145E-05 ( -45.08%) displ. norm : 0.0540501 α lambda -0.4098461E-05 maximum displ.: 0.0308170 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -146.7359182 -0.146736E+03 0.573E-03 2.32 0.0 T 2 -146.7359181 0.116637E-06 0.726E-03 2.32 1.3 T 3 -146.7359182 -0.172309E-06 0.291E-03 2.32 3.2 T 4 -146.7359182 0.105356E-07 0.152E-03 2.32 6.1 T 5 -146.7359183 -0.289353E-07 0.279E-04 2.32 33.5 T 6 -146.7359183 -0.167663E-08 0.207E-04 2.32 45.2 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.047 sec * total energy : -144.9980182 Eh change -0.4465852E-05 Eh gradient norm : 0.0004070 Eh/α predicted -0.2054452E-05 ( -54.00%) displ. norm : 0.0724881 α lambda -0.4377761E-05 maximum displ.: 0.0451395 α in ANC's #1, #2, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 40 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0159844 Eh -10.0303 kcal/mol total RMSD : 0.6361752 a0 0.3366 Å total power (kW/mol): -1.0491732 (step) -3.2545 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.895 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.405 sec ( 3.142%) ANC generation ... 0 min, 0.043 sec ( 0.335%) coordinate transformation ... 0 min, 0.007 sec ( 0.058%) single point calculation ... 0 min, 12.386 sec ( 96.048%) optimization log ... 0 min, 0.017 sec ( 0.135%) hessian update ... 0 min, 0.012 sec ( 0.096%) rational function ... 0 min, 0.016 sec ( 0.123%) ================ final structure: ================ 114 xtb: 6.5.1 (b24c23e) N -2.70993852235720 -3.62749479865158 2.70157446815078 C -1.93391093129691 -4.58375228249768 1.91697152236103 C -2.28749808421184 -6.01557860500960 2.30313285100664 N -3.70215244410738 -6.04099672544002 2.66047224870334 C -4.52582427902495 -5.93991925365340 1.46229024937388 C -5.92033588635882 -5.50162557704682 1.88541062591704 N -5.85175987646836 -4.63711201828000 3.06202009327015 Mo -4.09043484490996 -4.36996752652801 3.92586255140792 N -3.21516556894281 -5.65823752201746 5.10391289860097 C -3.37728268984463 -7.07329416977156 4.81474253594890 C -4.03599557512158 -7.22923989993654 3.44188661046366 H -3.99752726991976 -7.56764088388367 5.57722020026215 H -2.40851710759938 -7.58904800102043 4.80260352379031 H -5.12322682881756 -7.28162134666307 3.54917807474502 H -3.69135045329808 -8.14674215098484 2.94307676366294 H -6.37455191753801 -4.97991933186098 1.03496162008927 H -6.54177841867966 -6.38688358739736 2.08713483764531 H -4.09428860721205 -5.18008424246726 0.80567556639221 H -4.56009577020385 -6.89252177068071 0.91379008844561 H -0.85881561627971 -4.45464914762734 2.08689802583444 H -2.10844401147945 -4.43498025735039 0.84090541298310 H -1.69363875464906 -6.31133308691971 3.17055205967670 H -2.06691513486084 -6.71155975057713 1.48115392836602 C -2.51006229562894 -2.24966003580209 2.19944709852793 C -1.06419721934511 -1.96094298421215 1.73022152580677 C 0.02123595742719 -2.05516657923244 2.80396547004899 C 1.40350419556933 -1.85840500817216 2.17816216977291 C 2.53335152264841 -2.12694262844375 3.15649049782887 Cl 2.65015745049452 -3.87696354119295 3.53429736023586 C -2.90601229621245 -1.22389447734094 3.27178164060026 C -2.92313074979165 0.21983807809620 2.76927817130703 C -3.92110571373217 0.35516054179901 1.62390213285604 C -3.58251104797856 -0.61892597025560 0.50064204934739 C -3.48470585414809 -2.05687645956299 1.00806461361501 C -7.21888451087530 -4.35190433814546 3.54857164248572 C -7.73940718367423 -5.56175939041362 4.38007931649908 C -6.92029022604813 -5.85426234351191 5.63435028866528 C -7.09077487731716 -7.28930299974925 6.14236772172301 C -8.50606059668244 -7.54534160556572 6.63759055610468 Cl -8.64442178834932 -9.21167491283560 7.31128440286348 C -7.29289895760923 -3.09524346852513 4.43348430618963 C -6.99506064634115 -1.81680206546981 3.65091659842984 C -7.99303581551048 -1.62599090265109 2.51449860121813 C -7.95677701809541 -2.84785014625997 1.60604793201983 C -8.25545022382082 -4.10393845845845 2.42074822192026 C -2.56930182273757 -5.36258407442448 6.39942721191029 C -3.71119332073806 -5.20163504166503 7.43579726914251 C -3.32718006424964 -4.70159599681724 8.82746504479594 C -4.57196521122487 -4.53471239578414 9.69995271223717 C -4.23757889526757 -4.05079761010883 11.10042748255561 Cl -3.28437140903864 -5.27956863525844 12.01079522190433 C -1.59361889583971 -6.45729859367455 6.88141693958559 C -0.28296011077311 -6.41163373151281 6.09984357392715 C 0.51407382990273 -5.15930722819155 6.48309793012815 C -0.41923192756280 -4.04955192237321 6.97542938796092 C -1.75150187284428 -4.05787326157260 6.22601246506655 H -0.80489737391858 -2.61617014742304 0.89855631999193 H -1.04543288434949 -0.94937635710393 1.33000300266824 H -0.00677780859442 -3.02178869926227 3.30775243165645 H -0.13003288648141 -1.28427697419408 3.55935268711702 H 1.52072542771433 -2.51573266583555 1.31403465609904 H 1.50494736677713 -0.82872979866029 1.82773622001630 H 2.37856187090989 -1.61643198892311 4.10648752362750 H 3.49961281704123 -1.84618101031887 2.73770960583842 H -3.92456907528703 -1.45667468113218 3.57679129940046 H -2.24622622791257 -1.32649750235128 4.13391747776384 H -1.93439756466377 0.54108960547986 2.44348739453670 H -3.21959517428370 0.87576924746516 3.59095726712367 H -3.91685180477840 1.37690501773870 1.23971727737677 H -4.92600121050423 0.14400992897412 1.99575602889885 H -2.64276133548231 -0.32374625261313 0.03123585189102 H -4.35471276390604 -0.57022537331633 -0.27085447027869 H -3.18404939886778 -2.69405771447881 0.17337543556785 H -4.47243467629925 -2.38767575986356 1.35284006370258 H -8.77199285510539 -5.35445784358708 4.65894635632799 H -7.75407510013749 -6.44932510025535 3.74388858316502 H -7.20387075026252 -5.16802597451863 6.43219686490085 H -5.85464921891197 -5.68188299859604 5.40538848294558 H -6.40046561622333 -7.46518970023881 6.96879360209646 H -6.85878727239119 -8.00595603251437 5.35209396933933 H -9.23771627064991 -7.48257218654825 5.83476754998999 H -8.77578514868434 -6.86393514088230 7.44323751623544 H -6.61968888613953 -3.19779316003012 5.28236353681170 H -8.30902756671025 -3.03134397363715 4.82732538627445 H -7.04022168920241 -0.95437860136404 4.32063779983797 H -5.98854686202205 -1.88876971604624 3.22720330710074 H -7.75221343092525 -0.72522739392564 1.94648530435473 H -8.99839094855133 -1.50228020994013 2.92341516262826 H -6.97049764454289 -2.91386454972616 1.14185289065038 H -8.69658732635054 -2.74815501534549 0.80903204125089 H -8.36065399778854 -4.97092949688312 1.76964523496477 H -9.22455708571553 -3.96440865243517 2.90387777076853 H -4.44086398174980 -4.50439749493802 7.01268868147092 H -4.19690030884619 -6.17407340408536 7.54576461593171 H -2.66047434202177 -5.40761042106725 9.32170243859867 H -2.81763368006527 -3.74111984469524 8.75899505889380 H -5.10615417752031 -5.48362829353714 9.76777862784992 H -5.24083917885304 -3.79753564663501 9.25076411366550 H -3.62683321609391 -3.14912140878721 11.07934111459389 H -5.13825112621110 -3.87637770868140 11.68763729168763 H -2.04799826816516 -7.44557915561836 6.84259397578441 H -1.36463131438464 -6.27141383162217 7.92901895569027 H -0.48894885000326 -6.39265064136036 5.02800625595011 H 0.30644684526817 -7.30768140478302 6.30257226005052 H 1.23054785060333 -5.39808401968962 7.27126785270594 H 1.08656754677667 -4.81513892408472 5.62141339477749 H 0.06272012465798 -3.08040205039051 6.83425631569909 H -0.59827818942714 -4.16474661721200 8.04427099531452 H -2.34434371945430 -3.21343361781142 6.57136902684777 H -1.55222341354017 -3.91994187083558 5.15677231928011 N -4.36145575174723 -3.05375341258384 5.01731912957442 N -4.56251856177588 -2.10539311516460 5.92409561905372 H -5.26187279934847 -1.40569116577508 5.67533626769700 H -3.71327292630340 -1.67932495481455 6.29634594188998 Bond Distances (Angstroems) --------------------------- N1-C2=1.4602 N1-Mo8=1.9889 N1-C24=1.4800 C2-N1=1.4602 C2-C3=1.5246 C2-H20=1.0961 C2-H21=1.1002 C3-C2=1.5246 C3-N4=1.4593 C3-H22=1.0920 C3-H23=1.0994 N4-C3=1.4593 N4-C5=1.4575 N4-Mo8=2.1317 N4-C11=1.4608 C5-N4=1.4575 C5-C6=1.5218 C5-H18=1.0930 C5-H19=1.0998 C6-C5=1.5218 C6-N7=1.4617 C6-H16=1.0962 C6-H17=1.1003 N7-C6=1.4617 N7-Mo8=1.9799 N7-C35=1.4789 Mo8-N1=1.9889 Mo8-N4=2.1317 Mo8-N7=1.9799 Mo8-N9=1.9528 Mo8-N111=1.7312 N9-Mo8=1.9528 N9-C10=1.4534 N9-C46=1.4775 C10-N9=1.4534 C10-C11=1.5307 C10-H12=1.1002 C10-H13=1.0976 C11-N4=1.4608 C11-C10=1.5307 C11-H14=1.0938 C11-H15=1.0997 H12-C10=1.1002 H13-C10=1.0976 H14-C11=1.0938 H15-C11=1.0997 H16-C6=1.0962 H17-C6=1.1003 H18-C5=1.0930 H19-C5=1.0998 H20-C2=1.0961 H21-C2=1.1002 H22-C3=1.0920 H23-C3=1.0994 C24-N1=1.4800 C24-C25=1.5473 C24-C30=1.5359 C24-C34=1.5513 C25-C24=1.5473 C25-C26=1.5297 C25-H57=1.0901 C25-H58=1.0880 C26-C25=1.5297 C26-C27=1.5300 C26-H59=1.0904 C26-H60=1.0898 C27-C26=1.5300 C27-C28=1.5185 C27-H61=1.0920 C27-H62=1.0924 C28-C27=1.5185 C28-Cl29=1.7941 C28-H63=1.0895 C28-H64=1.0899 Cl29-C28=1.7941 C30-C24=1.5359 C30-C31=1.5288 C30-H65=1.0884 C30-H66=1.0905 C31-C30=1.5288 C31-C32=1.5252 C31-H67=1.0895 C31-H68=1.0924 C32-C31=1.5252 C32-C33=1.5249 C32-H69=1.0916 C32-H70=1.0921 C33-C32=1.5249 C33-C34=1.5280 C33-H71=1.0911 C33-H72=1.0926 C34-C24=1.5513 C34-C33=1.5280 C34-H73=1.0923 C34-H74=1.0972 C35-N7=1.4789 C35-C36=1.5576 C35-C41=1.5387 C35-C45=1.5518 C36-C35=1.5576 C36-C37=1.5263 C36-H75=1.0895 C36-H76=1.0921 C37-C36=1.5263 C37-C38=1.5318 C37-H77=1.0899 C37-H78=1.1035 C38-C37=1.5318 C38-C39=1.5211 C38-H79=1.0911 C38-H80=1.0918 C39-C38=1.5211 C39-Cl40=1.8027 C39-H81=1.0880 C39-H82=1.0891 Cl40-C39=1.8027 C41-C35=1.5387 C41-C42=1.5282 C41-H83=1.0883 C41-H84=1.0917 C42-C41=1.5282 C42-C43=1.5244 C42-H85=1.0929 C42-H86=1.0944 C43-C42=1.5244 C43-C44=1.5230 C43-H87=1.0918 C43-H88=1.0924 C44-C43=1.5230 C44-C45=1.5267 C44-H89=1.0921 C44-H90=1.0920 C45-C35=1.5518 C45-C44=1.5267 C45-H91=1.0893 C45-H92=1.0918 C46-N9=1.4775 C46-C47=1.5504 C46-C52=1.5436 C46-C56=1.5496 C47-C46=1.5504 C47-C48=1.5278 C47-H93=1.0943 C47-H94=1.0925 C48-C47=1.5278 C48-C49=1.5292 C48-H95=1.0896 C48-H96=1.0894 C49-C48=1.5292 C49-C50=1.5190 C49-H97=1.0911 C49-H98=1.0921 C50-C49=1.5190 C50-Cl51=1.8020 C50-H99=1.0893 C50-H100=1.0892 Cl51-C50=1.8020 C52-C46=1.5436 C52-C53=1.5267 C52-H101=1.0884 C52-H102=1.0883 C53-C52=1.5267 C53-C54=1.5331 C53-H103=1.0916 C53-H104=1.0915 C54-C53=1.5331 C54-C55=1.5313 C54-H105=1.0916 C54-H106=1.0903 C55-C54=1.5313 C55-C56=1.5286 C55-H107=1.0915 C55-H108=1.0898 C56-C46=1.5496 C56-C55=1.5286 C56-H109=1.0880 C56-H110=1.0964 H57-C25=1.0901 H58-C25=1.0880 H59-C26=1.0904 H60-C26=1.0898 H61-C27=1.0920 H62-C27=1.0924 H63-C28=1.0895 H64-C28=1.0899 H65-C30=1.0884 H66-C30=1.0905 H67-C31=1.0895 H68-C31=1.0924 H69-C32=1.0916 H70-C32=1.0921 H71-C33=1.0911 H72-C33=1.0926 H73-C34=1.0923 H74-C34=1.0972 H75-C36=1.0895 H76-C36=1.0921 H77-C37=1.0899 H78-C37=1.1035 H79-C38=1.0911 H80-C38=1.0918 H81-C39=1.0880 H82-C39=1.0891 H83-C41=1.0883 H84-C41=1.0917 H85-C42=1.0929 H86-C42=1.0944 H87-C43=1.0918 H88-C43=1.0924 H89-C44=1.0921 H90-C44=1.0920 H91-C45=1.0893 H92-C45=1.0918 H93-C47=1.0943 H94-C47=1.0925 H95-C48=1.0896 H96-C48=1.0894 H97-C49=1.0911 H98-C49=1.0921 H99-C50=1.0893 H100-C50=1.0892 H101-C52=1.0884 H102-C52=1.0883 H103-C53=1.0916 H104-C53=1.0915 H105-C54=1.0916 H106-C54=1.0903 H107-C55=1.0915 H108-C55=1.0898 H109-C56=1.0880 H110-C56=1.0964 N111-Mo8=1.7312 N111-N112=1.3274 N112-N111=1.3274 N112-H113=1.0201 N112-H114=1.0205 H113-N112=1.0201 H114-N112=1.0205 C H Rav=1.0923 sigma=0.0035 Rmin=1.0880 Rmax=1.1035 66 C C Rav=1.5323 sigma=0.0104 Rmin=1.5185 Rmax=1.5576 33 N H Rav=1.0203 sigma=0.0002 Rmin=1.0201 Rmax=1.0205 2 N C Rav=1.4655 sigma=0.0097 Rmin=1.4534 Rmax=1.4800 9 N N Rav=1.3274 sigma=0.0000 Rmin=1.3274 Rmax=1.3274 1 Cl C Rav=1.7996 sigma=0.0039 Rmin=1.7941 Rmax=1.8027 3 Mo N Rav=1.9569 sigma=0.1289 Rmin=1.7312 Rmax=2.1317 5 selected bond angles (degree) -------------------- Mo8-N1-C2=117.07 C24-N1-C2=110.83 C24-N1-Mo8=130.55 C3-C2-N1=110.84 H20-C2-N1=111.15 H20-C2-C3=107.39 H21-C2-N1=110.65 H21-C2-C3=109.75 H21-C2-H20=106.94 N4-C3-C2=107.65 H22-C3-C2=109.23 H22-C3-N4=109.14 H23-C3-C2=111.02 H23-C3-N4=111.50 H23-C3-H22=108.26 C5-N4-C3=110.20 Mo8-N4-C3=107.95 Mo8-N4-C5=109.31 C11-N4-C3=111.51 C11-N4-C5=111.53 C11-N4-Mo8=106.17 C6-C5-N4=108.02 H18-C5-N4=108.60 H18-C5-C6=109.18 H19-C5-N4=111.56 H19-C5-C6=111.08 H19-C5-H18=108.35 N7-C6-C5=110.56 H16-C6-C5=107.52 H16-C6-N7=111.25 H17-C6-C5=109.68 H17-C6-N7=110.78 H17-C6-H16=106.92 Mo8-N7-C6=118.21 C35-N7-C6=109.60 C35-N7-Mo8=130.75 N4-Mo8-N1= 78.51 N7-Mo8-N1=113.53 N7-Mo8-N4= 78.30 N9-Mo8-N1=107.85 N9-Mo8-N4= 76.07 N9-Mo8-N7=124.95 N111-Mo8-N1=102.29 N111-Mo8-N4=177.09 N111-Mo8-N7=103.79 N111-Mo8-N9=101.03 C10-N9-Mo8=118.18 C46-N9-Mo8=126.36 C46-N9-C10=114.71 C11-C10-N9=109.00 H12-C10-N9=111.25 H12-C10-C11=109.46 H13-C10-N9=111.18 H13-C10-C11=108.79 H13-C10-H12=107.10 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=355.29 C3-C2-N1-C24=187.96 H20-C2-N1-Mo8=235.94 H20-C2-N1-C24= 68.62 H21-C2-N1-Mo8=117.28 H21-C2-N1-C24=309.96 N4-C3-C2-N1= 33.44 N4-C3-C2-H20=155.02 N4-C3-C2-H21=270.92 H22-C3-C2-N1=275.05 H22-C3-C2-H20= 36.63 H22-C3-C2-H21=152.53 H23-C3-C2-N1=155.74 H23-C3-C2-H20=277.32 H23-C3-C2-H21= 33.22 C5-N4-C3-C2= 73.97 C5-N4-C3-H22=192.42 C5-N4-C3-H23=311.97 Mo8-N4-C3-C2=314.65 Mo8-N4-C3-H22= 73.10 Mo8-N4-C3-H23=192.65 C11-N4-C3-C2=198.40 C11-N4-C3-H22=316.85 C11-N4-C3-H23= 76.40 C6-C5-N4-C3=198.85 C6-C5-N4-Mo8=317.34 C6-C5-N4-C11= 74.43 H18-C5-N4-C3=317.15 H18-C5-N4-Mo8= 75.64 H18-C5-N4-C11=192.73 H19-C5-N4-C3= 76.50 H19-C5-N4-Mo8=194.99 H19-C5-N4-C11=312.08 N7-C6-C5-N4= 31.91 N7-C6-C5-H18=273.99 N7-C6-C5-H19=154.56 H16-C6-C5-N4=153.53 H16-C6-C5-H18= 35.61 H16-C6-C5-H19=276.18 H17-C6-C5-N4=269.46 H17-C6-C5-H18=151.54 H17-C6-C5-H19= 32.11 Mo8-N7-C6-C5=354.36 Mo8-N7-C6-H16=234.96 Mo8-N7-C6-H17=116.17 C35-N7-C6-C5=186.53 C35-N7-C6-H16= 67.13 C35-N7-C6-H17=308.34 N4-Mo8-N1-C2=343.92 N4-Mo8-N1-C24=148.26 N7-Mo8-N1-C2=272.23 N7-Mo8-N1-C24= 76.57 N9-Mo8-N1-C2= 55.05 N9-Mo8-N1-C24=219.39 N111-Mo8-N1-C2=161.07 N111-Mo8-N1-C24=325.40 N1-Mo8-N4-C3= 34.46 N1-Mo8-N4-C5=274.58 N1-Mo8-N4-C11=154.15 N7-Mo8-N4-C3=151.73 N7-Mo8-N4-C5= 31.85 N7-Mo8-N4-C11=271.41 N9-Mo8-N4-C3=282.58 N9-Mo8-N4-C5=162.70 N9-Mo8-N4-C11= 42.27 N111-Mo8-N4-C3=288.10 N111-Mo8-N4-C5=168.22 N111-Mo8-N4-C11= 47.79 N1-Mo8-N7-C6= 57.77 N1-Mo8-N7-C35=222.57 N4-Mo8-N7-C6=345.95 N4-Mo8-N7-C35=150.75 N9-Mo8-N7-C6=282.34 N9-Mo8-N7-C35= 87.14 N111-Mo8-N7-C6=168.01 N111-Mo8-N7-C35=332.81 C10-N9-Mo8-N1=258.06 C10-N9-Mo8-N4=330.87 C10-N9-Mo8-N7= 35.52 C10-N9-Mo8-N111=151.16 C46-N9-Mo8-N1= 88.50 C46-N9-Mo8-N4=161.31 C46-N9-Mo8-N7=225.96 C46-N9-Mo8-N111=341.60 C11-C10-N9-Mo8= 10.08 C11-C10-N9-C46=180.84 H12-C10-N9-Mo8=249.28 H12-C10-N9-C46= 60.04 H13-C10-N9-Mo8=130.00 H13-C10-N9-C46=300.75 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 276 : : # atomic orbitals 272 : : # shells 164 : : # electrons 268 : : 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 -146.7359183 -0.146736E+03 0.201E-04 2.32 0.0 T 2 -146.7359183 0.420073E-09 0.329E-04 2.32 28.4 T 3 -146.7359183 -0.103682E-08 0.115E-04 2.32 81.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0630595 -28.9273 ... ... ... ... 128 2.0000 -0.4174965 -11.3607 129 2.0000 -0.4154429 -11.3048 130 2.0000 -0.4139629 -11.2645 131 2.0000 -0.3952394 -10.7550 132 2.0000 -0.3823779 -10.4050 133 2.0000 -0.3738991 -10.1743 134 2.0000 -0.3629758 -9.8771 (HOMO) 135 -0.2777948 -7.5592 (LUMO) 136 -0.2669201 -7.2633 137 -0.2188289 -5.9546 138 -0.1998221 -5.4374 139 -0.1689905 -4.5985 ... ... ... 272 2.1222241 57.7487 ------------------------------------------------------------- HL-Gap 0.0851810 Eh 2.3179 eV Fermi-level -0.3203853 Eh -8.7181 eV SCC (total) 0 d, 0 h, 0 min, 0.116 sec SCC setup ... 0 min, 0.002 sec ( 1.825%) Dispersion ... 0 min, 0.003 sec ( 2.266%) classical contributions ... 0 min, 0.000 sec ( 0.169%) integral evaluation ... 0 min, 0.012 sec ( 10.198%) iterations ... 0 min, 0.050 sec ( 43.310%) molecular gradient ... 0 min, 0.048 sec ( 41.262%) printout ... 0 min, 0.001 sec ( 0.874%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.998018235409 Eh :: :: total w/o Gsasa/hb -144.959781092670 Eh :: :: gradient norm 0.000406190066 Eh/a0 :: :: HOMO-LUMO gap 2.317892585850 eV :: ::.................................................:: :: SCC energy -146.735918254136 Eh :: :: -> isotropic ES 0.142302032546 Eh :: :: -> anisotropic ES 0.009408992053 Eh :: :: -> anisotropic XC 0.081076681057 Eh :: :: -> dispersion -0.154207507316 Eh :: :: -> Gsolv -0.087563589575 Eh :: :: -> Gelec -0.049326446836 Eh :: :: -> Gsasa -0.042761022611 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.726952682734 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00041 estimated CPU time 64.63 min estimated wall time 5.39 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 6.86 12.71 16.69 24.04 26.52 29.42 eigval : 32.81 35.25 41.50 50.12 57.00 65.55 eigval : 72.73 79.86 80.77 82.26 90.98 94.41 eigval : 100.95 108.56 114.55 124.07 133.17 136.24 eigval : 141.42 146.93 149.29 153.80 163.15 167.06 eigval : 170.17 186.40 191.02 198.73 207.88 209.77 eigval : 218.60 222.62 230.36 237.74 245.57 248.76 eigval : 260.60 263.85 267.32 270.68 284.95 290.86 eigval : 293.00 308.41 317.35 323.69 341.45 343.56 eigval : 351.06 354.83 362.43 367.26 373.99 381.49 eigval : 386.37 395.89 397.98 402.57 421.06 429.86 eigval : 438.55 442.53 443.49 453.27 465.13 468.12 eigval : 478.05 486.24 504.78 509.40 528.83 533.10 eigval : 543.79 552.26 576.31 586.41 598.93 622.91 eigval : 634.21 636.81 650.35 664.63 667.89 683.39 eigval : 733.53 772.39 782.31 783.63 784.43 799.06 eigval : 799.90 800.29 812.41 821.18 822.49 826.18 eigval : 845.82 847.56 865.67 869.82 872.13 878.61 eigval : 885.36 889.97 892.67 901.88 908.83 911.81 eigval : 930.37 939.78 945.21 948.50 953.73 959.58 eigval : 963.55 968.16 969.90 972.94 980.20 984.87 eigval : 990.49 991.61 996.39 1007.26 1010.65 1014.39 eigval : 1021.20 1039.92 1047.15 1052.30 1053.95 1057.00 eigval : 1058.74 1060.79 1065.01 1074.10 1076.39 1079.24 eigval : 1080.70 1088.11 1090.76 1093.44 1096.99 1098.76 eigval : 1101.07 1106.68 1108.44 1109.08 1111.51 1113.77 eigval : 1116.45 1119.27 1123.16 1123.83 1130.25 1138.27 eigval : 1143.37 1144.61 1150.02 1152.24 1153.75 1156.73 eigval : 1159.55 1164.02 1164.94 1165.35 1175.50 1176.81 eigval : 1181.83 1193.50 1205.08 1206.52 1211.28 1216.21 eigval : 1223.15 1225.87 1227.87 1232.65 1237.85 1238.56 eigval : 1243.33 1246.50 1248.38 1249.12 1250.45 1252.17 eigval : 1253.88 1254.48 1255.32 1257.08 1259.32 1263.95 eigval : 1268.77 1268.98 1275.87 1277.96 1285.85 1292.35 eigval : 1293.79 1300.44 1307.75 1314.58 1324.86 1327.14 eigval : 1329.25 1331.11 1331.82 1333.06 1333.78 1336.56 eigval : 1337.17 1338.72 1340.60 1344.60 1345.44 1346.06 eigval : 1346.66 1349.40 1349.49 1349.95 1353.06 1355.76 eigval : 1358.15 1362.58 1365.24 1365.60 1365.72 1428.06 eigval : 1430.88 1432.90 1433.88 1457.56 1459.79 1461.23 eigval : 1464.37 1464.88 1468.05 1468.96 1470.95 1471.31 eigval : 1473.05 1478.59 1480.94 1481.60 1482.27 1482.88 eigval : 1483.79 1484.63 1485.89 1487.64 1489.29 1494.59 eigval : 1495.09 1498.43 1498.86 1503.74 1504.81 1507.79 eigval : 1509.13 1530.76 1533.99 1535.32 2824.47 2850.81 eigval : 2855.87 2859.98 2888.74 2890.72 2895.40 2905.84 eigval : 2907.99 2917.61 2918.76 2921.36 2942.20 2952.25 eigval : 2956.23 2960.36 2961.10 2962.54 2963.79 2964.40 eigval : 2965.42 2966.36 2967.70 2967.76 2970.16 2972.59 eigval : 2972.59 2972.90 2973.37 2974.87 2975.92 2977.27 eigval : 2978.01 2979.84 2981.92 2981.96 2982.23 2982.71 eigval : 2983.80 2983.95 2984.27 2984.67 2984.88 2987.50 eigval : 2988.39 2989.29 2990.23 2991.57 2993.27 2995.54 eigval : 2997.39 3001.07 3001.65 3003.26 3003.70 3003.83 eigval : 3004.83 3006.04 3007.26 3007.52 3008.68 3012.46 eigval : 3020.09 3022.73 3029.49 3032.83 3251.95 3276.30 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0630594 -28.9273 ... ... ... ... 122 2.0000 -0.4247149 -11.5571 123 2.0000 -0.4236134 -11.5271 124 2.0000 -0.4230368 -11.5114 125 2.0000 -0.4219581 -11.4821 126 2.0000 -0.4207550 -11.4493 127 2.0000 -0.4198238 -11.4240 128 2.0000 -0.4174970 -11.3607 129 2.0000 -0.4154430 -11.3048 130 2.0000 -0.4139631 -11.2645 131 2.0000 -0.3952395 -10.7550 132 2.0000 -0.3823779 -10.4050 133 2.0000 -0.3738992 -10.1743 134 2.0000 -0.3629759 -9.8771 (HOMO) 135 -0.2777949 -7.5592 (LUMO) 136 -0.2669202 -7.2633 137 -0.2188289 -5.9546 138 -0.1998221 -5.4374 139 -0.1689939 -4.5986 140 -0.1662808 -4.5247 141 -0.1622829 -4.4159 142 -0.0979130 -2.6643 143 -0.0517216 -1.4074 144 -0.0216737 -0.5898 145 -0.0187988 -0.5115 ... ... ... 272 2.1222239 57.7487 ------------------------------------------------------------- HL-Gap 0.0851811 Eh 2.3179 eV Fermi-level -0.3203854 Eh -8.7181 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.266 26.899 7.703 2 6 C 3.852 0.012 20.336 6.414 3 6 C 3.888 -0.006 20.642 6.459 4 7 N 3.570 -0.109 23.376 7.181 5 6 C 3.871 -0.006 20.646 6.461 6 6 C 3.848 0.013 20.325 6.413 7 7 N 2.670 -0.265 26.872 7.699 8 42 Mo 5.072 0.525 362.482 39.158 9 7 N 2.678 -0.270 26.991 7.716 10 6 C 3.861 0.013 20.310 6.409 11 6 C 3.910 -0.008 20.663 6.461 12 1 H 0.923 0.054 2.276 2.359 13 1 H 0.924 0.055 2.261 2.351 14 1 H 0.924 0.081 1.973 2.197 15 1 H 0.923 0.058 2.225 2.333 16 1 H 0.924 0.059 2.207 2.323 17 1 H 0.923 0.040 2.452 2.449 18 1 H 0.924 0.078 1.996 2.210 19 1 H 0.923 0.055 2.254 2.348 20 1 H 0.924 0.065 2.144 2.290 21 1 H 0.923 0.040 2.451 2.448 22 1 H 0.924 0.078 1.997 2.210 23 1 H 0.923 0.055 2.256 2.349 24 6 C 3.860 0.078 19.243 6.238 25 6 C 3.807 -0.076 21.944 6.669 26 6 C 3.801 -0.063 21.706 6.633 27 6 C 3.829 -0.065 21.717 6.631 28 6 C 3.713 0.033 20.151 6.414 29 17 Cl 0.913 -0.241 106.774 15.808 30 6 C 3.813 -0.076 21.936 6.666 31 6 C 3.803 -0.062 21.685 6.630 32 6 C 3.805 -0.063 21.705 6.632 33 6 C 3.803 -0.060 21.646 6.624 34 6 C 3.809 -0.063 21.710 6.633 35 6 C 3.865 0.077 19.264 6.241 36 6 C 3.806 -0.079 22.001 6.677 37 6 C 3.800 -0.067 21.794 6.647 38 6 C 3.826 -0.063 21.695 6.628 39 6 C 3.713 0.027 20.243 6.429 40 17 Cl 0.912 -0.254 107.198 15.840 41 6 C 3.814 -0.081 22.032 6.681 42 6 C 3.805 -0.057 21.603 6.617 43 6 C 3.806 -0.060 21.651 6.624 44 6 C 3.805 -0.056 21.568 6.611 45 6 C 3.814 -0.070 21.835 6.651 46 6 C 3.879 0.078 19.245 6.237 47 6 C 3.807 -0.075 21.934 6.667 48 6 C 3.801 -0.065 21.744 6.639 49 6 C 3.825 -0.070 21.813 6.646 50 6 C 3.713 0.029 20.208 6.423 51 17 Cl 0.909 -0.253 107.164 15.837 52 6 C 3.809 -0.070 21.825 6.650 53 6 C 3.803 -0.052 21.508 6.602 54 6 C 3.804 -0.062 21.680 6.629 55 6 C 3.802 -0.060 21.646 6.624 56 6 C 3.812 -0.074 21.911 6.663 57 1 H 0.925 0.040 2.450 2.448 58 1 H 0.925 0.059 2.216 2.328 59 1 H 0.924 0.052 2.291 2.367 60 1 H 0.925 0.048 2.341 2.393 61 1 H 0.924 0.055 2.264 2.353 62 1 H 0.924 0.056 2.243 2.342 63 1 H 0.925 0.072 2.065 2.247 64 1 H 0.925 0.061 2.192 2.315 65 1 H 0.925 0.064 2.155 2.296 66 1 H 0.924 0.052 2.291 2.367 67 1 H 0.925 0.045 2.380 2.413 68 1 H 0.924 0.037 2.484 2.465 69 1 H 0.924 0.034 2.529 2.487 70 1 H 0.924 0.039 2.463 2.454 71 1 H 0.924 0.038 2.473 2.459 72 1 H 0.924 0.036 2.502 2.474 73 1 H 0.924 0.032 2.563 2.503 74 1 H 0.924 0.053 2.285 2.364 75 1 H 0.925 0.051 2.312 2.378 76 1 H 0.924 0.043 2.410 2.428 77 1 H 0.925 0.061 2.189 2.314 78 1 H 0.924 0.079 1.986 2.204 79 1 H 0.924 0.059 2.207 2.323 80 1 H 0.924 0.055 2.262 2.352 81 1 H 0.925 0.078 2.001 2.212 82 1 H 0.925 0.078 2.001 2.212 83 1 H 0.925 0.064 2.153 2.295 84 1 H 0.924 0.057 2.238 2.339 85 1 H 0.924 0.034 2.534 2.490 86 1 H 0.924 0.056 2.249 2.345 87 1 H 0.924 0.034 2.525 2.485 88 1 H 0.924 0.038 2.469 2.457 89 1 H 0.924 0.039 2.456 2.451 90 1 H 0.924 0.033 2.538 2.491 91 1 H 0.925 0.035 2.513 2.479 92 1 H 0.924 0.047 2.363 2.404 93 1 H 0.924 0.063 2.162 2.300 94 1 H 0.924 0.047 2.359 2.402 95 1 H 0.925 0.051 2.303 2.373 96 1 H 0.925 0.051 2.309 2.376 97 1 H 0.924 0.060 2.199 2.319 98 1 H 0.924 0.065 2.140 2.288 99 1 H 0.925 0.075 2.035 2.231 100 1 H 0.925 0.070 2.087 2.259 101 1 H 0.925 0.037 2.490 2.468 102 1 H 0.925 0.057 2.239 2.340 103 1 H 0.924 0.031 2.573 2.508 104 1 H 0.924 0.028 2.615 2.529 105 1 H 0.924 0.027 2.623 2.533 106 1 H 0.924 0.039 2.463 2.454 107 1 H 0.924 0.038 2.472 2.459 108 1 H 0.925 0.043 2.409 2.427 109 1 H 0.925 0.055 2.256 2.349 110 1 H 0.924 0.078 2.000 2.212 111 7 N 1.837 -0.271 27.878 7.825 112 7 N 2.726 -0.140 24.022 7.279 113 1 H 0.860 0.174 1.248 1.750 114 1 H 0.860 0.172 1.261 1.759 Mol. C6AA /au·bohr⁶ : 120952.291206 Mol. C8AA /au·bohr⁸ : 3199725.286191 Mol. α(0) /au : 527.954758 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 3.327 -- 8 Mo 1.079 2 C 1.000 24 C 0.967 2 6 C 3.984 -- 1 N 1.000 3 C 0.985 21 H 0.948 20 H 0.947 3 6 C 3.969 -- 2 C 0.985 4 N 0.969 23 H 0.964 22 H 0.942 4 7 N 3.453 -- 11 C 0.971 5 C 0.970 3 C 0.969 8 Mo 0.389 5 6 C 3.969 -- 6 C 0.986 4 N 0.970 19 H 0.964 18 H 0.946 6 6 C 3.987 -- 7 N 1.000 5 C 0.986 16 H 0.949 17 H 0.948 7 7 N 3.333 -- 8 Mo 1.070 6 C 1.000 35 C 0.973 8 42 Mo 7.223 -- 111 N 1.998 9 N 1.086 1 N 1.079 7 N 1.070 4 N 0.389 112 N 0.256 9 7 N 3.350 -- 8 Mo 1.086 10 C 1.005 46 C 0.967 10 6 C 3.986 -- 9 N 1.005 11 C 0.982 13 H 0.949 12 H 0.948 11 6 C 3.971 -- 10 C 0.982 4 N 0.971 15 H 0.964 14 H 0.942 12 1 H 0.996 -- 10 C 0.948 13 1 H 0.996 -- 10 C 0.949 14 1 H 0.993 -- 11 C 0.942 15 1 H 0.995 -- 11 C 0.964 16 1 H 0.996 -- 6 C 0.949 17 1 H 0.997 -- 6 C 0.948 18 1 H 0.993 -- 5 C 0.946 19 1 H 0.996 -- 5 C 0.964 20 1 H 0.995 -- 2 C 0.947 21 1 H 0.997 -- 2 C 0.948 22 1 H 0.993 -- 3 C 0.942 23 1 H 0.996 -- 3 C 0.964 24 6 C 3.974 -- 30 C 0.975 25 C 0.974 1 N 0.967 34 C 0.960 25 6 C 3.989 -- 26 C 1.006 24 C 0.974 57 H 0.969 58 H 0.962 26 6 C 3.993 -- 25 C 1.006 27 C 1.005 60 H 0.973 59 H 0.964 27 6 C 3.990 -- 28 C 1.017 26 C 1.005 61 H 0.973 62 H 0.966 28 6 C 3.923 -- 27 C 1.017 64 H 0.980 63 H 0.978 29 Cl 0.930 29 17 Cl 0.980 -- 28 C 0.930 30 6 C 3.993 -- 31 C 1.005 24 C 0.975 66 H 0.959 65 H 0.926 31 6 C 3.996 -- 32 C 1.009 30 C 1.005 68 H 0.976 67 H 0.971 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.975 33 6 C 3.996 -- 32 C 1.009 34 C 1.007 72 H 0.975 71 H 0.973 34 6 C 3.990 -- 33 C 1.007 73 H 0.970 24 C 0.960 74 H 0.945 35 6 C 3.976 -- 41 C 0.973 7 N 0.973 45 C 0.971 36 C 0.956 36 6 C 3.991 -- 37 C 1.009 75 H 0.971 76 H 0.964 35 C 0.956 37 6 C 3.988 -- 36 C 1.009 38 C 0.999 77 H 0.971 78 H 0.894 38 6 C 3.990 -- 39 C 1.014 37 C 0.999 80 H 0.972 79 H 0.972 39 6 C 3.912 -- 38 C 1.014 82 H 0.977 81 H 0.977 40 Cl 0.927 40 17 Cl 0.967 -- 39 C 0.927 41 6 C 3.994 -- 42 C 1.004 35 C 0.973 84 H 0.971 83 H 0.937 42 6 C 3.995 -- 43 C 1.009 41 C 1.004 85 H 0.973 86 H 0.938 43 6 C 3.997 -- 44 C 1.009 42 C 1.009 87 H 0.977 88 H 0.976 44 6 C 3.997 -- 43 C 1.009 45 C 1.008 90 H 0.976 89 H 0.967 45 6 C 3.992 -- 44 C 1.008 91 H 0.972 92 H 0.971 35 C 0.971 46 6 C 3.974 -- 52 C 0.978 9 N 0.967 56 C 0.966 47 C 0.959 47 6 C 3.991 -- 48 C 1.007 94 H 0.969 46 C 0.959 93 H 0.938 48 6 C 3.993 -- 47 C 1.007 49 C 1.004 96 H 0.972 95 H 0.969 49 6 C 3.989 -- 50 C 1.018 48 C 1.004 97 H 0.974 98 H 0.964 50 6 C 3.918 -- 49 C 1.018 100 H 0.978 99 H 0.977 51 Cl 0.926 51 17 Cl 0.970 -- 50 C 0.926 52 6 C 3.992 -- 53 C 1.008 46 C 0.978 101 H 0.969 102 H 0.964 53 6 C 3.997 -- 52 C 1.008 54 C 1.004 104 H 0.979 103 H 0.969 54 6 C 3.996 -- 55 C 1.006 53 C 1.004 105 H 0.981 106 H 0.978 55 6 C 3.996 -- 56 C 1.008 54 C 1.006 107 H 0.977 108 H 0.974 56 6 C 3.992 -- 55 C 1.008 46 C 0.966 109 H 0.952 110 H 0.925 57 1 H 0.998 -- 25 C 0.969 58 1 H 0.996 -- 25 C 0.962 59 1 H 0.997 -- 26 C 0.964 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.966 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.996 -- 28 C 0.980 65 1 H 0.995 -- 30 C 0.926 66 1 H 0.997 -- 30 C 0.959 67 1 H 0.997 -- 31 C 0.971 68 1 H 0.998 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.998 -- 32 C 0.975 71 1 H 0.997 -- 33 C 0.973 72 1 H 0.997 -- 33 C 0.975 73 1 H 0.999 -- 34 C 0.970 74 1 H 0.996 -- 34 C 0.945 75 1 H 0.996 -- 36 C 0.971 76 1 H 0.998 -- 36 C 0.964 77 1 H 0.996 -- 37 C 0.971 78 1 H 0.993 -- 37 C 0.894 79 1 H 0.996 -- 38 C 0.972 80 1 H 0.997 -- 38 C 0.972 81 1 H 0.994 -- 39 C 0.977 82 1 H 0.994 -- 39 C 0.977 83 1 H 0.995 -- 41 C 0.937 84 1 H 0.996 -- 41 C 0.971 85 1 H 0.998 -- 42 C 0.973 86 1 H 0.996 -- 42 C 0.938 87 1 H 0.998 -- 43 C 0.977 88 1 H 0.997 -- 43 C 0.976 89 1 H 0.998 -- 44 C 0.967 90 1 H 0.998 -- 44 C 0.976 91 1 H 0.999 -- 45 C 0.972 92 1 H 0.997 -- 45 C 0.971 93 1 H 0.995 -- 47 C 0.938 94 1 H 0.997 -- 47 C 0.969 95 1 H 0.996 -- 48 C 0.969 96 1 H 0.997 -- 48 C 0.972 97 1 H 0.996 -- 49 C 0.974 98 1 H 0.995 -- 49 C 0.964 99 1 H 0.994 -- 50 C 0.977 100 1 H 0.995 -- 50 C 0.978 101 1 H 0.998 -- 52 C 0.969 102 1 H 0.996 -- 52 C 0.964 103 1 H 0.999 -- 53 C 0.969 104 1 H 0.999 -- 53 C 0.979 105 1 H 0.999 -- 54 C 0.981 106 1 H 0.998 -- 54 C 0.978 107 1 H 0.998 -- 55 C 0.977 108 1 H 0.997 -- 55 C 0.974 109 1 H 0.996 -- 56 C 0.952 110 1 H 0.993 -- 56 C 0.925 111 7 N 3.393 -- 8 Mo 1.998 112 N 1.172 112 7 N 3.303 -- 111 N 1.172 113 H 0.915 114 H 0.913 8 Mo 0.256 113 1 H 0.969 -- 112 N 0.915 114 1 H 0.969 -- 112 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: -8.124 -5.719 5.738 full: -7.813 -6.759 5.563 29.823 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 41.749 72.432 -10.883 -78.932 -14.606 -30.867 q+dip: 32.539 86.258 5.405 -76.558 -26.113 -37.943 full: 31.421 85.762 7.375 -75.519 -27.385 -38.796 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 787.2852839 center of mass at/Å : -3.7624933 -4.3441580 4.6709721 moments of inertia/u·Å² : 0.8068413E+04 0.1033592E+05 0.1407767E+05 rotational constants/cm⁻¹ : 0.2089337E-02 0.1630976E-02 0.1197473E-02 * 111 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4602224 2 6 C 3 6 C 1.5245562 3 6 C 4 7 N 1.4593097 4 7 N 5 6 C 1.4574953 5 6 C 6 6 C 1.5217737 6 6 C 7 7 N 1.4616760 1 7 N 8 42 Mo 1.9889489 (max) 7 7 N 8 42 Mo 1.9798628 8 42 Mo 9 7 N 1.9528285 9 7 N 10 6 C 1.4533710 4 7 N 11 6 C 1.4608155 10 6 C 11 6 C 1.5306716 10 6 C 12 1 H 1.1002065 10 6 C 13 1 H 1.0975684 11 6 C 14 1 H 1.0937675 11 6 C 15 1 H 1.0997282 6 6 C 16 1 H 1.0962451 6 6 C 17 1 H 1.1002570 5 6 C 18 1 H 1.0930303 5 6 C 19 1 H 1.0997630 2 6 C 20 1 H 1.0960715 2 6 C 21 1 H 1.1002333 3 6 C 22 1 H 1.0920421 3 6 C 23 1 H 1.0994072 1 7 N 24 6 C 1.4800376 25 6 C 26 6 C 1.5296960 26 6 C 27 6 C 1.5300362 27 6 C 28 6 C 1.5184842 28 6 C 29 17 Cl 1.7941448 24 6 C 30 6 C 1.5358624 30 6 C 31 6 C 1.5287795 31 6 C 32 6 C 1.5251731 32 6 C 33 6 C 1.5248621 33 6 C 34 6 C 1.5279874 7 7 N 35 6 C 1.4788867 36 6 C 37 6 C 1.5263377 37 6 C 38 6 C 1.5318253 38 6 C 39 6 C 1.5211297 39 6 C 40 17 Cl 1.8026854 35 6 C 41 6 C 1.5387480 41 6 C 42 6 C 1.5282450 42 6 C 43 6 C 1.5244047 43 6 C 44 6 C 1.5230029 44 6 C 45 6 C 1.5266632 9 7 N 46 6 C 1.4774670 47 6 C 48 6 C 1.5278236 48 6 C 49 6 C 1.5292401 49 6 C 50 6 C 1.5189858 50 6 C 51 17 Cl 1.8020135 52 6 C 53 6 C 1.5266857 53 6 C 54 6 C 1.5331240 54 6 C 55 6 C 1.5313416 55 6 C 56 6 C 1.5286068 25 6 C 57 1 H 1.0900579 25 6 C 58 1 H 1.0880231 26 6 C 59 1 H 1.0903874 26 6 C 60 1 H 1.0898455 27 6 C 61 1 H 1.0920334 27 6 C 62 1 H 1.0923920 28 6 C 63 1 H 1.0895300 28 6 C 64 1 H 1.0898925 30 6 C 65 1 H 1.0884281 30 6 C 66 1 H 1.0904694 31 6 C 67 1 H 1.0894658 31 6 C 68 1 H 1.0923798 32 6 C 69 1 H 1.0915943 32 6 C 70 1 H 1.0920966 33 6 C 71 1 H 1.0911476 33 6 C 72 1 H 1.0926456 34 6 C 73 1 H 1.0922914 34 6 C 74 1 H 1.0972268 36 6 C 75 1 H 1.0894834 36 6 C 76 1 H 1.0921204 37 6 C 77 1 H 1.0899072 37 6 C 78 1 H 1.1035076 38 6 C 79 1 H 1.0910742 38 6 C 80 1 H 1.0917613 39 6 C 81 1 H 1.0880189 39 6 C 82 1 H 1.0890975 41 6 C 83 1 H 1.0882667 41 6 C 84 1 H 1.0916554 42 6 C 85 1 H 1.0928588 42 6 C 86 1 H 1.0944325 43 6 C 87 1 H 1.0917919 43 6 C 88 1 H 1.0923627 44 6 C 89 1 H 1.0920541 44 6 C 90 1 H 1.0920133 45 6 C 91 1 H 1.0893469 45 6 C 92 1 H 1.0918109 47 6 C 93 1 H 1.0943402 47 6 C 94 1 H 1.0925386 48 6 C 95 1 H 1.0895980 48 6 C 96 1 H 1.0894220 49 6 C 97 1 H 1.0910544 49 6 C 98 1 H 1.0920589 50 6 C 99 1 H 1.0892544 50 6 C 100 1 H 1.0892421 52 6 C 101 1 H 1.0884239 52 6 C 102 1 H 1.0883284 53 6 C 103 1 H 1.0916168 53 6 C 104 1 H 1.0915132 54 6 C 105 1 H 1.0915867 54 6 C 106 1 H 1.0902758 55 6 C 107 1 H 1.0915399 55 6 C 108 1 H 1.0898394 56 6 C 109 1 H 1.0880309 56 6 C 110 1 H 1.0963629 8 42 Mo 111 7 N 1.7312279 111 7 N 112 7 N 1.3274251 112 7 N 113 1 H 1.0200787 (min) 112 7 N 114 1 H 1.0204522 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0923457 1.1035076 1.0880189 6 C 6 C 26 1.5274633 1.5387480 1.5184842 1 H 7 N 2 1.0202655 1.0204522 1.0200787 6 C 7 N 9 1.4654757 1.4800376 1.4533710 7 N 7 N 1 1.3274251 1.3274251 1.3274251 6 C 17 Cl 3 1.7996146 1.8026854 1.7941448 7 N 42 Mo 4 1.9132170 1.9889489 1.7312279 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 6.86 12.71 16.69 24.04 26.52 29.42 eigval : 32.81 35.25 41.50 50.12 57.00 65.55 eigval : 72.73 79.86 80.77 82.26 90.98 94.41 eigval : 100.95 108.56 114.55 124.07 133.17 136.24 eigval : 141.42 146.93 149.29 153.80 163.15 167.06 eigval : 170.17 186.40 191.02 198.73 207.88 209.77 eigval : 218.60 222.62 230.36 237.74 245.57 248.76 eigval : 260.60 263.85 267.32 270.68 284.95 290.86 eigval : 293.00 308.41 317.35 323.69 341.45 343.56 eigval : 351.06 354.83 362.43 367.26 373.99 381.49 eigval : 386.37 395.89 397.98 402.57 421.06 429.86 eigval : 438.55 442.53 443.49 453.27 465.13 468.12 eigval : 478.05 486.24 504.78 509.40 528.83 533.10 eigval : 543.79 552.26 576.31 586.41 598.93 622.91 eigval : 634.21 636.81 650.35 664.63 667.89 683.39 eigval : 733.53 772.39 782.31 783.63 784.43 799.06 eigval : 799.90 800.29 812.41 821.18 822.49 826.18 eigval : 845.82 847.56 865.67 869.82 872.13 878.61 eigval : 885.36 889.97 892.67 901.88 908.83 911.81 eigval : 930.37 939.78 945.21 948.50 953.73 959.58 eigval : 963.55 968.16 969.90 972.94 980.20 984.87 eigval : 990.49 991.61 996.39 1007.26 1010.65 1014.39 eigval : 1021.20 1039.92 1047.15 1052.30 1053.95 1057.00 eigval : 1058.74 1060.79 1065.01 1074.10 1076.39 1079.24 eigval : 1080.70 1088.11 1090.76 1093.44 1096.99 1098.76 eigval : 1101.07 1106.68 1108.44 1109.08 1111.51 1113.77 eigval : 1116.45 1119.27 1123.16 1123.83 1130.25 1138.27 eigval : 1143.37 1144.61 1150.02 1152.24 1153.75 1156.73 eigval : 1159.55 1164.02 1164.94 1165.35 1175.50 1176.81 eigval : 1181.83 1193.50 1205.08 1206.52 1211.28 1216.21 eigval : 1223.15 1225.87 1227.87 1232.65 1237.85 1238.56 eigval : 1243.33 1246.50 1248.38 1249.12 1250.45 1252.17 eigval : 1253.88 1254.48 1255.32 1257.08 1259.32 1263.95 eigval : 1268.77 1268.98 1275.87 1277.96 1285.85 1292.35 eigval : 1293.79 1300.44 1307.75 1314.58 1324.86 1327.14 eigval : 1329.25 1331.11 1331.82 1333.06 1333.78 1336.56 eigval : 1337.17 1338.72 1340.60 1344.60 1345.44 1346.06 eigval : 1346.66 1349.40 1349.49 1349.95 1353.06 1355.76 eigval : 1358.15 1362.58 1365.24 1365.60 1365.72 1428.06 eigval : 1430.88 1432.90 1433.88 1457.56 1459.79 1461.23 eigval : 1464.37 1464.88 1468.05 1468.96 1470.95 1471.31 eigval : 1473.05 1478.59 1480.94 1481.60 1482.27 1482.88 eigval : 1483.79 1484.63 1485.89 1487.64 1489.29 1494.59 eigval : 1495.09 1498.43 1498.86 1503.74 1504.81 1507.79 eigval : 1509.13 1530.76 1533.99 1535.32 2824.47 2850.81 eigval : 2855.87 2859.98 2888.74 2890.72 2895.40 2905.84 eigval : 2907.99 2917.61 2918.76 2921.36 2942.20 2952.25 eigval : 2956.23 2960.36 2961.10 2962.54 2963.79 2964.40 eigval : 2965.42 2966.36 2967.70 2967.76 2970.16 2972.59 eigval : 2972.59 2972.90 2973.37 2974.87 2975.92 2977.27 eigval : 2978.01 2979.84 2981.92 2981.96 2982.23 2982.71 eigval : 2983.80 2983.95 2984.27 2984.67 2984.88 2987.50 eigval : 2988.39 2989.29 2990.23 2991.57 2993.27 2995.54 eigval : 2997.39 3001.07 3001.65 3003.26 3003.70 3003.83 eigval : 3004.83 3006.04 3007.26 3007.52 3008.68 3012.46 eigval : 3020.09 3022.73 3029.49 3032.83 3251.95 3276.30 reduced masses (amu) 1: 22.25 2: 24.18 3: 23.61 4: 19.87 5: 20.02 6: 20.61 7: 26.97 8: 30.66 9: 23.18 10: 22.80 11: 22.10 12: 22.32 13: 15.96 14: 17.23 15: 18.30 16: 17.12 17: 15.13 18: 15.23 19: 17.75 20: 15.42 21: 14.74 22: 9.63 23: 13.78 24: 14.17 25: 19.08 26: 11.12 27: 12.47 28: 12.04 29: 12.88 30: 15.33 31: 13.73 32: 12.86 33: 10.33 34: 11.27 35: 11.77 36: 11.03 37: 12.15 38: 17.05 39: 15.32 40: 21.76 41: 6.19 42: 31.00 43: 27.44 44: 11.25 45: 13.82 46: 17.61 47: 13.01 48: 13.54 49: 13.95 50: 11.49 51: 11.43 52: 9.79 53: 9.41 54: 8.50 55: 9.66 56: 11.40 57: 11.62 58: 11.33 59: 11.35 60: 12.82 61: 11.71 62: 11.29 63: 8.81 64: 9.20 65: 8.65 66: 9.78 67: 11.50 68: 11.82 69: 9.66 70: 20.38 71: 11.08 72: 9.17 73: 10.45 74: 12.25 75: 11.48 76: 13.64 77: 11.74 78: 13.18 79: 9.48 80: 9.31 81: 9.40 82: 9.85 83: 8.85 84: 10.31 85: 8.39 86: 8.44 87: 7.14 88: 10.01 89: 9.62 90: 11.18 91: 21.42 92: 15.10 93: 10.18 94: 15.75 95: 15.73 96: 10.46 97: 13.60 98: 9.28 99: 2.90 100: 4.71 101: 3.25 102: 8.96 103: 7.41 104: 4.32 105: 5.02 106: 4.76 107: 4.52 108: 5.37 109: 4.86 110: 5.36 111: 5.09 112: 5.82 113: 5.46 114: 5.33 115: 5.17 116: 5.36 117: 5.28 118: 7.91 119: 7.83 120: 8.36 121: 7.03 122: 6.71 123: 8.11 124: 6.63 125: 5.60 126: 7.21 127: 7.02 128: 7.56 129: 7.01 130: 7.27 131: 7.25 132: 6.23 133: 7.74 134: 8.10 135: 7.49 136: 8.00 137: 8.23 138: 8.49 139: 8.37 140: 7.77 141: 7.20 142: 6.22 143: 6.69 144: 8.23 145: 6.63 146: 6.70 147: 6.70 148: 7.71 149: 5.88 150: 6.28 151: 4.46 152: 5.90 153: 6.96 154: 7.78 155: 7.22 156: 6.40 157: 7.36 158: 6.97 159: 5.62 160: 6.86 161: 6.43 162: 6.95 163: 8.02 164: 8.13 165: 8.61 166: 8.07 167: 4.32 168: 5.21 169: 6.77 170: 7.69 171: 6.55 172: 6.34 173: 7.04 174: 7.57 175: 5.36 176: 5.68 177: 6.77 178: 6.81 179: 4.23 180: 4.35 181: 7.73 182: 4.96 183: 3.28 184: 5.52 185: 5.50 186: 4.22 187: 4.20 188: 3.26 189: 4.25 190: 5.24 191: 3.79 192: 3.54 193: 4.18 194: 4.77 195: 4.55 196: 3.70 197: 3.64 198: 3.99 199: 3.89 200: 3.19 201: 3.39 202: 3.26 203: 3.35 204: 3.96 205: 2.69 206: 3.38 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307: 1.65 308: 1.69 309: 1.65 310: 1.75 311: 1.77 312: 1.76 313: 1.69 314: 1.54 315: 1.68 316: 1.60 317: 1.55 318: 1.64 319: 1.80 320: 1.67 321: 1.79 322: 1.60 323: 1.73 324: 1.89 325: 1.72 326: 1.75 327: 1.74 328: 1.95 329: 1.69 330: 1.63 331: 1.68 332: 1.57 333: 1.74 334: 1.59 335: 1.57 336: 1.70 337: 1.72 338: 1.65 339: 1.59 340: 1.53 341: 1.42 342: 2.09 IR intensities (km·mol⁻¹) 1: 0.86 2: 1.19 3: 1.05 4: 0.73 5: 0.25 6: 1.32 7: 1.16 8: 1.17 9: 0.07 10: 1.16 11: 0.52 12: 1.85 13: 3.21 14: 0.83 15: 2.86 16: 0.60 17: 3.62 18: 0.97 19: 2.07 20: 0.91 21: 0.69 22: 0.87 23: 0.49 24: 0.28 25: 1.97 26: 1.90 27: 0.53 28: 0.72 29: 0.47 30: 6.90 31: 4.82 32: 4.39 33: 1.47 34: 0.56 35: 0.94 36: 1.99 37: 0.38 38: 0.33 39: 1.30 40: 1.17 41: 28.87 42: 6.22 43: 0.16 44: 3.68 45: 4.07 46: 3.77 47: 4.70 48: 1.48 49: 3.71 50: 0.40 51: 3.78 52: 3.10 53: 1.01 54: 0.30 55: 6.86 56: 2.11 57: 2.67 58: 20.49 59: 7.98 60: 11.92 61: 15.23 62: 20.53 63: 3.45 64: 1.73 65: 3.71 66: 1.48 67: 3.59 68: 22.70 69: 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 336 : : # 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 6.86 -2.61159 ( 0.04%) -1.64483 ( 99.96%) -1.64517 2 12.71 -2.24634 ( 0.42%) -1.46221 ( 99.58%) -1.46547 3 16.69 -2.08501 ( 1.23%) -1.38151 ( 98.77%) -1.39015 4 24.04 -1.86898 ( 5.08%) -1.27342 ( 94.92%) -1.30365 5 26.52 -1.81109 ( 7.33%) -1.24444 ( 92.67%) -1.28597 6 29.42 -1.74952 ( 10.71%) -1.21361 ( 89.29%) -1.27100 7 32.81 -1.68506 ( 15.64%) -1.18133 ( 84.36%) -1.26013 8 35.25 -1.64270 ( 19.81%) -1.16010 ( 80.19%) -1.25569 9 41.50 -1.54628 ( 32.18%) -1.11175 ( 67.82%) -1.25158 10 50.12 -1.43483 ( 50.25%) -1.05580 ( 49.75%) -1.24626 11 57.00 -1.35915 ( 62.80%) -1.01775 ( 37.20%) -1.23216 12 65.55 -1.27685 ( 74.71%) -0.97630 ( 25.29%) -1.20086 13 72.73 -1.21584 ( 81.75%) -0.94551 ( 18.25%) -1.16649 14 79.86 -1.16106 ( 86.68%) -0.91781 ( 13.32%) -1.12866 15 80.77 -1.15447 ( 87.19%) -0.91448 ( 12.81%) -1.12374 16 82.26 -1.14379 ( 87.99%) -0.90907 ( 12.01%) -1.11560 17 90.98 -1.08494 ( 91.64%) -0.87921 ( 8.36%) -1.06774 18 94.41 -1.06337 ( 92.71%) -0.86825 ( 7.29%) -1.04914 19 100.95 -1.02439 ( 94.32%) -0.84839 ( 5.68%) -1.01440 20 108.56 -0.98224 ( 95.69%) -0.82687 ( 4.31%) -0.97555 21 114.55 -0.95118 ( 96.50%) -0.81096 ( 3.50%) -0.94627 22 124.07 -0.90518 ( 97.43%) -0.78732 ( 2.57%) -0.90215 23 133.17 -0.86455 ( 98.05%) -0.76634 ( 1.95%) -0.86263 24 136.24 -0.85151 ( 98.22%) -0.75959 ( 1.78%) -0.84988 25 141.42 -0.83024 ( 98.46%) -0.74855 ( 1.54%) -0.82898 26 146.93 -0.80848 ( 98.68%) -0.73722 ( 1.32%) -0.80753 27 149.29 -0.79940 ( 98.76%) -0.73249 ( 1.24%) -0.79857 28 153.80 -0.78255 ( 98.90%) -0.72368 ( 1.10%) -0.78190 29 163.15 -0.74923 ( 99.13%) -0.70620 ( 0.87%) -0.74886 30 167.06 -0.73591 ( 99.20%) -0.69918 ( 0.80%) -0.73562 31 170.17 -0.72559 ( 99.26%) -0.69373 ( 0.74%) -0.72536 32 186.40 -0.67482 ( 99.48%) -0.66673 ( 0.52%) -0.67477 33 191.02 -0.66127 ( 99.53%) -0.65948 ( 0.47%) -0.66127 34 198.73 -0.63947 ( 99.60%) -0.64775 ( 0.40%) -0.63950 35 207.88 -0.61484 ( 99.67%) -0.63442 ( 0.33%) -0.61490 36 209.77 -0.60991 ( 99.68%) -0.63174 ( 0.32%) -0.60998 37 218.60 -0.58754 ( 99.73%) -0.61952 ( 0.27%) -0.58763 38 222.62 -0.57771 ( 99.75%) -0.61412 ( 0.25%) -0.57780 39 230.36 -0.55936 ( 99.78%) -0.60400 ( 0.22%) -0.55946 40 237.74 -0.54255 ( 99.80%) -0.59466 ( 0.20%) -0.54265 41 245.57 -0.52539 ( 99.83%) -0.58506 ( 0.17%) -0.52549 42 248.76 -0.51859 ( 99.84%) -0.58124 ( 0.16%) -0.51869 43 260.60 -0.49425 ( 99.86%) -0.56746 ( 0.14%) -0.49435 44 263.85 -0.48782 ( 99.87%) -0.56379 ( 0.13%) -0.48792 45 267.32 -0.48105 ( 99.88%) -0.55992 ( 0.12%) -0.48115 46 270.68 -0.47462 ( 99.88%) -0.55623 ( 0.12%) -0.47471 47 284.95 -0.44834 ( 99.91%) -0.54100 ( 0.09%) -0.44843 48 290.86 -0.43796 ( 99.91%) -0.53492 ( 0.09%) -0.43805 49 293.00 -0.43427 ( 99.92%) -0.53275 ( 0.08%) -0.43436 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.283E+24 29850.763 180.991 188.277 ROT 0.828E+08 888.752 2.981 39.212 INT 0.235E+32 30739.516 183.972 227.489 TR 0.214E+29 1481.254 4.968 45.848 TOT 32220.7694 188.9397 273.3365 1143.6399 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.513471E-01 0.105605E+01 0.129871E+00 0.926184E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -144.071834502698 Eh :: ::.................................................:: :: total energy -144.998018236108 Eh :: :: zero point energy 1.004707656191 Eh :: :: G(RRHO) w/o ZPVE -0.078523922782 Eh :: :: G(RRHO) contrib. 0.926183733410 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -144.998018236108 Eh | | TOTAL ENTHALPY -143.941963515424 Eh | | TOTAL FREE ENERGY -144.071834502698 Eh | | GRADIENT NORM 0.000406395291 Eh/α | | HOMO-LUMO GAP 2.317894788007 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:35.652 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 40.354 sec * cpu-time: 0 d, 0 h, 7 min, 24.312 sec * ratio c/w: 11.010 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.705 sec * cpu-time: 0 d, 0 h, 0 min, 6.339 sec * ratio c/w: 8.986 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.037 sec * cpu-time: 0 d, 0 h, 2 min, 10.739 sec * ratio c/w: 10.028 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 26.224 sec * cpu-time: 0 d, 0 h, 5 min, 4.711 sec * ratio c/w: 11.619 speedup