----------------------------------------------------------- | ===================== | | 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 12:36:04.995 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --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 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 232 : : 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 -129.8342902 -0.129834E+03 0.673E+00 0.48 0.0 T 2 -129.0156974 0.818593E+00 0.793E+00 0.46 1.0 T 3 -130.9876979 -0.197200E+01 0.319E+00 0.88 1.0 T 4 -131.1400206 -0.152323E+00 0.193E+00 0.25 1.0 T 5 -130.6536215 0.486399E+00 0.291E+00 0.39 1.0 T 6 -131.1298150 -0.476194E+00 0.109E+00 0.63 1.0 T 7 -131.1820928 -0.522778E-01 0.512E-01 0.24 1.0 T 8 -131.1833433 -0.125057E-02 0.275E-01 0.31 1.0 T 9 -131.1869774 -0.363402E-02 0.269E-01 0.23 1.0 T 10 -131.1866152 0.362122E-03 0.142E-01 0.24 1.0 T 11 -131.1874419 -0.826694E-03 0.109E-01 0.19 1.0 T 12 -131.1876622 -0.220269E-03 0.779E-02 0.20 1.0 T 13 -131.1877545 -0.922727E-04 0.499E-02 0.18 1.0 T 14 -131.1877693 -0.148630E-04 0.417E-02 0.18 1.0 T 15 -131.1878065 -0.371768E-04 0.313E-02 0.19 1.0 T 16 -131.1878487 -0.422104E-04 0.169E-02 0.19 1.0 T 17 -131.1878557 -0.694636E-05 0.102E-02 0.19 1.2 T 18 -131.1878585 -0.277776E-05 0.748E-03 0.19 1.6 T 19 -131.1878603 -0.185394E-05 0.388E-03 0.19 3.0 T 20 -131.1878607 -0.390230E-06 0.226E-03 0.19 5.2 T 21 -131.1878608 -0.139370E-06 0.152E-03 0.19 7.7 T 22 -131.1878609 -0.127167E-07 0.168E-03 0.19 7.0 T 23 -131.1878609 -0.853964E-08 0.109E-03 0.19 10.8 T 24 -131.1878609 -0.776515E-07 0.388E-04 0.19 30.1 T 25 -131.1878609 -0.148401E-08 0.208E-04 0.19 56.3 T *** convergence criteria satisfied after 25 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.1064554 -30.1082 ... ... ... ... 110 2.0000 -0.4504275 -12.2568 111 2.0000 -0.4488297 -12.2133 112 2.0000 -0.4426730 -12.0457 113 2.0000 -0.4358759 -11.8608 114 2.0000 -0.4272593 -11.6263 115 2.0000 -0.4164209 -11.3314 116 1.9510 -0.3967367 -10.7958 (HOMO) 117 0.0490 -0.3897380 -10.6053 (LUMO) 118 0.0000 -0.3794700 -10.3259 119 -0.3549840 -9.6596 120 -0.3137719 -8.5382 121 -0.3044118 -8.2835 ... ... ... 228 1.7205529 46.8186 ------------------------------------------------------------- HL-Gap 0.0069987 Eh 0.1904 eV Fermi-level -0.3932374 Eh -10.7005 eV SCC (total) 0 d, 0 h, 0 min, 0.182 sec SCC setup ... 0 min, 0.001 sec ( 0.661%) Dispersion ... 0 min, 0.001 sec ( 0.548%) classical contributions ... 0 min, 0.000 sec ( 0.058%) integral evaluation ... 0 min, 0.009 sec ( 4.842%) iterations ... 0 min, 0.150 sec ( 82.433%) molecular gradient ... 0 min, 0.020 sec ( 11.007%) printout ... 0 min, 0.001 sec ( 0.436%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.672915377527 Eh :: :: total w/o Gsasa/hb -129.638338101555 Eh :: :: gradient norm 0.091889601737 Eh/a0 :: :: HOMO-LUMO gap 0.190443966041 eV :: ::.................................................:: :: SCC energy -131.187860940139 Eh :: :: -> isotropic ES 0.230938282004 Eh :: :: -> anisotropic ES -0.030176304985 Eh :: :: -> anisotropic XC 0.058727677701 Eh :: :: -> dispersion -0.135805100839 Eh :: :: -> Gsolv -0.101584998668 Eh :: :: -> Gelec -0.067007722697 Eh :: :: -> Gsasa -0.039101155843 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.507089276863 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 219 : : ANC micro-cycles 20 : : degrees of freedom 213 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0301181768805415E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010451 0.010512 0.010698 0.010860 0.011111 0.011841 0.012045 0.012556 0.012653 0.012727 0.013025 Highest eigenvalues 2.041465 2.069368 2.073586 2.163923 2.215291 2.229123 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -131.1878609 -0.131188E+03 0.105E-04 0.19 0.0 T 2 -131.1878609 0.138982E-09 0.122E-04 0.19 96.0 T 3 -131.1878609 -0.236156E-09 0.692E-05 0.19 169.1 T SCC iter. ... 0 min, 0.019 sec gradient ... 0 min, 0.019 sec * total energy : -129.6729154 Eh change -0.1390219E-08 Eh gradient norm : 0.0918901 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4273806 α lambda -0.2267098E-01 maximum displ.: 0.0998346 α in ANC's #49, #27, #35, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -131.2675416 -0.131268E+03 0.243E-01 0.20 0.0 T 2 -131.2653520 0.218967E-02 0.383E-01 0.24 1.0 T 3 -131.2683904 -0.303849E-02 0.160E-01 0.20 1.0 T 4 -131.2684088 -0.183754E-04 0.118E-01 0.21 1.0 T 5 -131.2683704 0.384321E-04 0.833E-02 0.19 1.0 T 6 -131.2685081 -0.137746E-03 0.363E-02 0.21 1.0 T 7 -131.2685814 -0.732929E-04 0.141E-02 0.20 1.0 T 8 -131.2685824 -0.973659E-06 0.117E-02 0.21 1.0 T 9 -131.2685860 -0.361120E-05 0.920E-03 0.20 1.3 T 10 -131.2685871 -0.104388E-05 0.644E-03 0.20 1.8 T 11 -131.2685876 -0.562620E-06 0.487E-03 0.20 2.4 T 12 -131.2685882 -0.585274E-06 0.389E-03 0.20 3.0 T 13 -131.2685886 -0.416234E-06 0.170E-03 0.20 6.9 T 14 -131.2685886 -0.220714E-07 0.861E-04 0.20 13.6 T 15 -131.2685887 -0.237125E-07 0.628E-04 0.20 18.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.019 sec * total energy : -129.6892772 Eh change -0.1636185E-01 Eh gradient norm : 0.0461423 Eh/α predicted -0.1340798E-01 ( -18.05%) displ. norm : 0.4813764 α lambda -0.1115337E-01 maximum displ.: 0.1320968 α in ANC's #27, #25, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -131.3177402 -0.131318E+03 0.291E-01 0.20 0.0 T 2 -131.3097757 0.796446E-02 0.521E-01 0.33 1.0 T 3 -131.3200283 -0.102526E-01 0.206E-01 0.23 1.0 T 4 -131.3201434 -0.115115E-03 0.824E-02 0.21 1.0 T 5 -131.3201800 -0.366164E-04 0.447E-02 0.22 1.0 T 6 -131.3202089 -0.288970E-04 0.352E-02 0.22 1.0 T 7 -131.3202246 -0.156789E-04 0.169E-02 0.22 1.0 T 8 -131.3202265 -0.183583E-05 0.120E-02 0.22 1.0 T 9 -131.3202267 -0.197597E-06 0.990E-03 0.22 1.2 T 10 -131.3202277 -0.102602E-05 0.982E-03 0.22 1.2 T 11 -131.3202315 -0.383923E-05 0.506E-03 0.22 2.3 T 12 -131.3202321 -0.588847E-06 0.332E-03 0.22 3.5 T 13 -131.3202325 -0.396083E-06 0.179E-03 0.22 6.5 T 14 -131.3202326 -0.104418E-06 0.867E-04 0.22 13.5 T 15 -131.3202326 -0.213235E-07 0.480E-04 0.22 24.4 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.020 sec * total energy : -129.6962118 Eh change -0.6934597E-02 Eh gradient norm : 0.0246211 Eh/α predicted -0.6868939E-02 ( -0.95%) displ. norm : 0.3748479 α lambda -0.3259394E-02 maximum displ.: 0.1322750 α in ANC's #25, #21, #8, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -131.3275391 -0.131328E+03 0.239E-01 0.22 0.0 T 2 -131.3229238 0.461538E-02 0.376E-01 0.29 1.0 T 3 -131.3281428 -0.521908E-02 0.178E-01 0.22 1.0 T 4 -131.3288347 -0.691816E-03 0.583E-02 0.24 1.0 T 5 -131.3287253 0.109340E-03 0.605E-02 0.22 1.0 T 6 -131.3288583 -0.133007E-03 0.146E-02 0.23 1.0 T 7 -131.3288645 -0.619673E-05 0.770E-03 0.23 1.5 T 8 -131.3288669 -0.240007E-05 0.547E-03 0.23 2.1 T 9 -131.3288676 -0.689539E-06 0.399E-03 0.23 2.9 T 10 -131.3288678 -0.240834E-06 0.321E-03 0.23 3.6 T 11 -131.3288680 -0.173891E-06 0.221E-03 0.23 5.3 T 12 -131.3288681 -0.408576E-07 0.166E-03 0.23 7.0 T 13 -131.3288681 -0.594348E-07 0.123E-03 0.23 9.5 T 14 -131.3288682 -0.577180E-07 0.401E-04 0.23 29.2 T 15 -131.3288682 -0.292559E-08 0.319E-04 0.23 36.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.019 sec * total energy : -129.6985508 Eh change -0.2339013E-02 Eh gradient norm : 0.0219921 Eh/α predicted -0.1858691E-02 ( -20.54%) displ. norm : 0.4454438 α lambda -0.2503477E-02 maximum displ.: 0.1724328 α in ANC's #7, #8, #21, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -131.3278563 -0.131328E+03 0.235E-01 0.24 0.0 T 2 -131.3227637 0.509268E-02 0.381E-01 0.30 1.0 T 3 -131.3285337 -0.577008E-02 0.167E-01 0.24 1.0 T 4 -131.3291952 -0.661418E-03 0.736E-02 0.26 1.0 T 5 -131.3291165 0.786344E-04 0.559E-02 0.24 1.0 T 6 -131.3292454 -0.128911E-03 0.201E-02 0.25 1.0 T 7 -131.3292614 -0.160059E-04 0.806E-03 0.25 1.5 T 8 -131.3292646 -0.310360E-05 0.447E-03 0.25 2.6 T 9 -131.3292649 -0.343919E-06 0.310E-03 0.25 3.8 T 10 -131.3292650 -0.774696E-07 0.263E-03 0.25 4.4 T 11 -131.3292651 -0.157881E-06 0.183E-03 0.25 6.4 T 12 -131.3292652 -0.252456E-07 0.142E-03 0.25 8.2 T 13 -131.3292652 -0.570204E-07 0.900E-04 0.25 13.0 T 14 -131.3292652 -0.259392E-07 0.395E-04 0.25 29.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.019 sec * total energy : -129.7002858 Eh change -0.1734955E-02 Eh gradient norm : 0.0140357 Eh/α predicted -0.1500112E-02 ( -13.54%) displ. norm : 0.4171126 α lambda -0.1423029E-02 maximum displ.: 0.2290609 α in ANC's #7, #8, #25, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -131.3247259 -0.131325E+03 0.170E-01 0.26 0.0 T 2 -131.3208432 0.388270E-02 0.280E-01 0.30 1.0 T 3 -131.3250736 -0.423038E-02 0.138E-01 0.26 1.0 T 4 -131.3256220 -0.548476E-03 0.616E-02 0.27 1.0 T 5 -131.3255560 0.660083E-04 0.435E-02 0.26 1.0 T 6 -131.3256379 -0.818819E-04 0.166E-02 0.27 1.0 T 7 -131.3256446 -0.669678E-05 0.610E-03 0.27 1.9 T 8 -131.3256461 -0.145048E-05 0.357E-03 0.27 3.3 T 9 -131.3256463 -0.254951E-06 0.227E-03 0.27 5.2 T 10 -131.3256464 -0.453636E-07 0.178E-03 0.27 6.6 T 11 -131.3256464 -0.589592E-07 0.124E-03 0.27 9.4 T 12 -131.3256464 0.107048E-08 0.104E-03 0.27 11.2 T 13 -131.3256464 -0.324429E-07 0.548E-04 0.27 21.4 T 14 -131.3256465 -0.933977E-08 0.294E-04 0.27 39.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.020 sec * total energy : -129.7012825 Eh change -0.9967206E-03 Eh gradient norm : 0.0114420 Eh/α predicted -0.8353142E-03 ( -16.19%) displ. norm : 0.4139718 α lambda -0.9942931E-03 maximum displ.: 0.2625028 α in ANC's #7, #8, #2, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -131.3257297 -0.131326E+03 0.128E-01 0.27 0.0 T 2 -131.3221890 0.354066E-02 0.242E-01 0.32 1.0 T 3 -131.3262441 -0.405511E-02 0.899E-02 0.28 1.0 T 4 -131.3263302 -0.861139E-04 0.575E-02 0.28 1.0 T 5 -131.3263323 -0.200853E-05 0.268E-02 0.28 1.0 T 6 -131.3263560 -0.237710E-04 0.141E-02 0.28 1.0 T 7 -131.3263646 -0.856192E-05 0.441E-03 0.28 2.7 T 8 -131.3263653 -0.691287E-06 0.249E-03 0.28 4.7 T 9 -131.3263654 -0.122378E-06 0.177E-03 0.28 6.6 T 10 -131.3263655 -0.601599E-07 0.142E-03 0.28 8.3 T 11 -131.3263655 -0.283142E-07 0.104E-03 0.28 11.3 T 12 -131.3263655 -0.113832E-07 0.723E-04 0.28 16.2 T 13 -131.3263655 -0.915236E-08 0.388E-04 0.28 30.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.020 sec * total energy : -129.7019770 Eh change -0.6944888E-03 Eh gradient norm : 0.0086207 Eh/α predicted -0.5823484E-03 ( -16.15%) displ. norm : 0.3853236 α lambda -0.7050696E-03 maximum displ.: 0.2362597 α in ANC's #7, #8, #2, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -131.3255773 -0.131326E+03 0.123E-01 0.28 0.0 T 2 -131.3225738 0.300356E-02 0.248E-01 0.32 1.0 T 3 -131.3259368 -0.336297E-02 0.725E-02 0.29 1.0 T 4 -131.3259468 -0.100264E-04 0.616E-02 0.29 1.0 T 5 -131.3260111 -0.643023E-04 0.171E-02 0.29 1.0 T 6 -131.3260134 -0.227010E-05 0.915E-03 0.29 1.3 T 7 -131.3260153 -0.198810E-05 0.332E-03 0.29 3.5 T 8 -131.3260154 -0.127180E-07 0.226E-03 0.29 5.2 T 9 -131.3260154 -0.882174E-07 0.171E-03 0.29 6.9 T 10 -131.3260155 -0.782232E-07 0.119E-03 0.29 9.9 T 11 -131.3260155 -0.407766E-08 0.971E-04 0.29 12.1 T 12 -131.3260155 -0.449620E-08 0.803E-04 0.29 14.6 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.020 sec * total energy : -129.7024384 Eh change -0.4613918E-03 Eh gradient norm : 0.0082490 Eh/α predicted -0.4048775E-03 ( -12.25%) displ. norm : 0.3087630 α lambda -0.4677445E-03 maximum displ.: 0.1857343 α in ANC's #7, #2, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -131.3298571 -0.131330E+03 0.976E-02 0.28 0.0 T 2 -131.3281270 0.173007E-02 0.206E-01 0.31 1.0 T 3 -131.3300643 -0.193727E-02 0.469E-02 0.29 1.0 T 4 -131.3300579 0.640235E-05 0.460E-02 0.29 1.0 T 5 -131.3300864 -0.285596E-04 0.131E-02 0.29 1.0 T 6 -131.3300881 -0.167104E-05 0.799E-03 0.29 1.5 T 7 -131.3300902 -0.210845E-05 0.245E-03 0.29 4.8 T 8 -131.3300903 -0.872837E-07 0.182E-03 0.29 6.4 T 9 -131.3300903 0.936600E-08 0.168E-03 0.29 7.0 T 10 -131.3300904 -0.757242E-07 0.114E-03 0.29 10.3 T 11 -131.3300904 -0.342069E-07 0.763E-04 0.29 15.3 T 12 -131.3300904 -0.184145E-07 0.471E-04 0.29 24.9 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.019 sec * total energy : -129.7027010 Eh change -0.2625659E-03 Eh gradient norm : 0.0086814 Eh/α predicted -0.2561683E-03 ( -2.44%) displ. norm : 0.2351643 α lambda -0.2958641E-03 maximum displ.: 0.1269502 α in ANC's #7, #2, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -131.3310788 -0.131331E+03 0.731E-02 0.28 0.0 T 2 -131.3302373 0.841529E-03 0.140E-01 0.31 1.0 T 3 -131.3311551 -0.917784E-03 0.432E-02 0.29 1.0 T 4 -131.3311695 -0.144253E-04 0.420E-02 0.29 1.0 T 5 -131.3311835 -0.139570E-04 0.810E-03 0.29 1.4 T 6 -131.3311844 -0.963400E-06 0.470E-03 0.29 2.5 T 7 -131.3311847 -0.313616E-06 0.267E-03 0.29 4.4 T 8 -131.3311849 -0.174942E-06 0.188E-03 0.29 6.2 T 9 -131.3311849 -0.124606E-07 0.165E-03 0.29 7.1 T 10 -131.3311850 -0.106127E-06 0.982E-04 0.29 11.9 T 11 -131.3311850 -0.165035E-07 0.834E-04 0.29 14.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.019 sec * total energy : -129.7028766 Eh change -0.1755956E-03 Eh gradient norm : 0.0063971 Eh/α predicted -0.1561202E-03 ( -11.09%) displ. norm : 0.1979834 α lambda -0.1989802E-03 maximum displ.: 0.1028041 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -131.3318964 -0.131332E+03 0.525E-02 0.29 0.0 T 2 -131.3317416 0.154737E-03 0.716E-02 0.29 1.0 T 3 -131.3318770 -0.135415E-03 0.398E-02 0.29 1.0 T 4 -131.3319080 -0.309200E-04 0.396E-02 0.29 1.0 T 5 -131.3319200 -0.120753E-04 0.618E-03 0.29 1.9 T 6 -131.3319218 -0.175500E-05 0.437E-03 0.29 2.7 T 7 -131.3319223 -0.525159E-06 0.200E-03 0.29 5.8 T 8 -131.3319224 -0.729202E-07 0.149E-03 0.29 7.9 T 9 -131.3319224 0.384557E-08 0.139E-03 0.29 8.4 T 10 -131.3319224 -0.643644E-07 0.860E-04 0.29 13.6 T 11 -131.3319225 -0.276895E-07 0.561E-04 0.29 20.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.019 sec * total energy : -129.7030154 Eh change -0.1388688E-03 Eh gradient norm : 0.0048908 Eh/α predicted -0.1033931E-03 ( -25.55%) displ. norm : 0.2102642 α lambda -0.1643729E-03 maximum displ.: 0.1226477 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -131.3315461 -0.131332E+03 0.532E-02 0.29 0.0 T 2 -131.3314300 0.116075E-03 0.602E-02 0.29 1.0 T 3 -131.3314784 -0.484194E-04 0.489E-02 0.28 1.0 T 4 -131.3315462 -0.677882E-04 0.334E-02 0.29 1.0 T 5 -131.3315679 -0.216771E-04 0.835E-03 0.29 1.4 T 6 -131.3315686 -0.698376E-06 0.426E-03 0.29 2.7 T 7 -131.3315687 -0.866755E-07 0.192E-03 0.29 6.1 T 8 -131.3315687 -0.575671E-07 0.151E-03 0.29 7.8 T 9 -131.3315687 -0.151680E-07 0.131E-03 0.29 8.9 T 10 -131.3315688 -0.594705E-07 0.743E-04 0.29 15.7 T 11 -131.3315688 -0.133408E-07 0.560E-04 0.29 20.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.020 sec * total energy : -129.7031300 Eh change -0.1145398E-03 Eh gradient norm : 0.0044817 Eh/α predicted -0.8582214E-04 ( -25.07%) displ. norm : 0.2063107 α lambda -0.1303462E-03 maximum displ.: 0.1239012 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -131.3307349 -0.131331E+03 0.513E-02 0.29 0.0 T 2 -131.3306138 0.121057E-03 0.584E-02 0.29 1.0 T 3 -131.3306652 -0.513627E-04 0.477E-02 0.29 1.0 T 4 -131.3307423 -0.770866E-04 0.380E-02 0.29 1.0 T 5 -131.3307554 -0.131433E-04 0.914E-03 0.29 1.3 T 6 -131.3307578 -0.241170E-05 0.391E-03 0.29 3.0 T 7 -131.3307586 -0.796490E-06 0.167E-03 0.29 7.0 T 8 -131.3307587 -0.109007E-06 0.115E-03 0.29 10.1 T 9 -131.3307587 -0.335059E-07 0.802E-04 0.29 14.6 T 10 -131.3307588 -0.158676E-07 0.559E-04 0.29 20.9 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.019 sec * total energy : -129.7032248 Eh change -0.9478855E-04 Eh gradient norm : 0.0045838 Eh/α predicted -0.6794869E-04 ( -28.32%) displ. norm : 0.2182060 α lambda -0.1234378E-03 maximum displ.: 0.1315971 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -131.3303091 -0.131330E+03 0.500E-02 0.29 0.0 T 2 -131.3301820 0.127182E-03 0.607E-02 0.29 1.0 T 3 -131.3302638 -0.818681E-04 0.437E-02 0.29 1.0 T 4 -131.3303063 -0.424528E-04 0.364E-02 0.29 1.0 T 5 -131.3303305 -0.242704E-04 0.684E-03 0.29 1.7 T 6 -131.3303318 -0.128220E-05 0.376E-03 0.29 3.1 T 7 -131.3303326 -0.797937E-06 0.187E-03 0.29 6.3 T 8 -131.3303327 -0.479490E-07 0.144E-03 0.29 8.1 T 9 -131.3303327 -0.214128E-07 0.109E-03 0.29 10.7 T 10 -131.3303327 -0.258292E-07 0.711E-04 0.29 16.5 T 11 -131.3303327 -0.122039E-07 0.460E-04 0.29 25.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.019 sec * total energy : -129.7033183 Eh change -0.9357810E-04 Eh gradient norm : 0.0040343 Eh/α predicted -0.6465832E-04 ( -30.90%) displ. norm : 0.2604716 α lambda -0.1249621E-03 maximum displ.: 0.1575843 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -131.3302066 -0.131330E+03 0.579E-02 0.29 0.0 T 2 -131.3300612 0.145414E-03 0.660E-02 0.29 1.0 T 3 -131.3301260 -0.647452E-04 0.522E-02 0.29 1.0 T 4 -131.3301891 -0.631764E-04 0.386E-02 0.30 1.0 T 5 -131.3302308 -0.416495E-04 0.855E-03 0.29 1.4 T 6 -131.3302322 -0.137739E-05 0.321E-03 0.29 3.6 T 7 -131.3302324 -0.279050E-06 0.174E-03 0.29 6.7 T 8 -131.3302325 -0.252475E-07 0.135E-03 0.29 8.7 T 9 -131.3302325 -0.216814E-07 0.101E-03 0.29 11.6 T 10 -131.3302325 -0.221486E-07 0.677E-04 0.29 17.3 T 11 -131.3302325 -0.640233E-08 0.472E-04 0.29 24.8 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.019 sec * total energy : -129.7034073 Eh change -0.8900088E-04 Eh gradient norm : 0.0036978 Eh/α predicted -0.6672344E-04 ( -25.03%) displ. norm : 0.2688009 α lambda -0.1076491E-03 maximum displ.: 0.1676672 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -131.3301303 -0.131330E+03 0.576E-02 0.29 0.0 T 2 -131.3298885 0.241818E-03 0.732E-02 0.30 1.0 T 3 -131.3300653 -0.176785E-03 0.502E-02 0.29 1.0 T 4 -131.3301378 -0.725039E-04 0.283E-02 0.29 1.0 T 5 -131.3301607 -0.229103E-04 0.594E-03 0.29 2.0 T 6 -131.3301617 -0.103249E-05 0.285E-03 0.29 4.1 T 7 -131.3301618 -0.130707E-06 0.187E-03 0.29 6.2 T 8 -131.3301619 -0.563465E-07 0.149E-03 0.29 7.8 T 9 -131.3301619 -0.182947E-07 0.120E-03 0.29 9.7 T 10 -131.3301619 -0.304683E-07 0.770E-04 0.29 15.2 T 11 -131.3301619 -0.143420E-07 0.474E-04 0.29 24.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.020 sec * total energy : -129.7034847 Eh change -0.7732407E-04 Eh gradient norm : 0.0038299 Eh/α predicted -0.5771769E-04 ( -25.36%) displ. norm : 0.2284012 α lambda -0.8542441E-04 maximum displ.: 0.1476051 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -131.3309463 -0.131331E+03 0.465E-02 0.29 0.0 T 2 -131.3309118 0.344968E-04 0.455E-02 0.29 1.0 T 3 -131.3309004 0.113331E-04 0.405E-02 0.29 1.0 T 4 -131.3308882 0.122726E-04 0.341E-02 0.30 1.0 T 5 -131.3309553 -0.671254E-04 0.480E-03 0.29 2.4 T 6 -131.3309557 -0.369647E-06 0.264E-03 0.29 4.4 T 7 -131.3309557 -0.603237E-07 0.132E-03 0.29 8.8 T 8 -131.3309557 -0.199440E-07 0.103E-03 0.29 11.4 T 9 -131.3309558 -0.127664E-07 0.848E-04 0.29 13.8 T 10 -131.3309558 -0.131993E-07 0.531E-04 0.29 22.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.020 sec * total energy : -129.7035536 Eh change -0.6890361E-04 Eh gradient norm : 0.0027971 Eh/α predicted -0.4494492E-04 ( -34.77%) displ. norm : 0.2423895 α lambda -0.9259321E-04 maximum displ.: 0.1645215 α in ANC's #4, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -131.3319864 -0.131332E+03 0.485E-02 0.29 0.0 T 2 -131.3319826 0.380439E-05 0.425E-02 0.29 1.0 T 3 -131.3319901 -0.750255E-05 0.319E-02 0.29 1.0 T 4 -131.3319828 0.730724E-05 0.155E-02 0.29 1.0 T 5 -131.3319902 -0.745181E-05 0.866E-03 0.29 1.4 T 6 -131.3319937 -0.345721E-05 0.304E-03 0.29 3.8 T 7 -131.3319938 -0.168077E-06 0.151E-03 0.29 7.7 T 8 -131.3319939 -0.393361E-07 0.110E-03 0.29 10.7 T 9 -131.3319939 -0.144496E-07 0.917E-04 0.29 12.8 T 10 -131.3319939 -0.163684E-07 0.596E-04 0.29 19.6 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.020 sec * total energy : -129.7036244 Eh change -0.7086155E-04 Eh gradient norm : 0.0024018 Eh/α predicted -0.4901997E-04 ( -30.82%) displ. norm : 0.2048805 α lambda -0.7181578E-04 maximum displ.: 0.1415712 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -131.3325003 -0.131333E+03 0.383E-02 0.29 0.0 T 2 -131.3324808 0.194846E-04 0.325E-02 0.28 1.0 T 3 -131.3324387 0.420972E-04 0.372E-02 0.29 1.0 T 4 -131.3324823 -0.435343E-04 0.330E-02 0.28 1.0 T 5 -131.3325038 -0.215400E-04 0.575E-03 0.29 2.0 T 6 -131.3325056 -0.176845E-05 0.258E-03 0.28 4.5 T 7 -131.3325058 -0.233541E-06 0.132E-03 0.28 8.9 T 8 -131.3325058 -0.297848E-08 0.111E-03 0.28 10.5 T 9 -131.3325058 -0.242900E-07 0.752E-04 0.28 15.6 T 10 -131.3325059 -0.158815E-07 0.493E-04 0.28 23.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.020 sec * total energy : -129.7036770 Eh change -0.5259571E-04 Eh gradient norm : 0.0028438 Eh/α predicted -0.3741941E-04 ( -28.85%) displ. norm : 0.1667032 α lambda -0.5581386E-04 maximum displ.: 0.1146692 α in ANC's #4, #2, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -131.3329630 -0.131333E+03 0.324E-02 0.28 0.0 T 2 -131.3328743 0.886757E-04 0.402E-02 0.28 1.0 T 3 -131.3329267 -0.524058E-04 0.317E-02 0.29 1.0 T 4 -131.3329701 -0.433554E-04 0.233E-02 0.28 1.0 T 5 -131.3329722 -0.212184E-05 0.406E-03 0.28 2.9 T 6 -131.3329729 -0.728022E-06 0.186E-03 0.28 6.3 T 7 -131.3329730 -0.195345E-07 0.109E-03 0.28 10.7 T 8 -131.3329729 0.227896E-07 0.979E-04 0.28 12.0 T 9 -131.3329730 -0.383460E-07 0.615E-04 0.28 19.0 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.019 sec * total energy : -129.7037198 Eh change -0.4279442E-04 Eh gradient norm : 0.0029524 Eh/α predicted -0.2868477E-04 ( -32.97%) displ. norm : 0.1816981 α lambda -0.5621100E-04 maximum displ.: 0.1197659 α in ANC's #4, #2, #13, ... * RMSD in coord.: 0.4803792 α energy gain -0.3080444E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7519798607910643E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010092 0.010336 0.010525 0.010740 0.011035 0.011827 0.012031 0.012325 0.012618 0.012942 0.012988 Highest eigenvalues 2.108449 2.140879 2.151552 2.288193 2.289484 2.296954 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -131.3325553 -0.131333E+03 0.353E-02 0.28 0.0 T 2 -131.3324845 0.708522E-04 0.348E-02 0.27 1.0 T 3 -131.3324463 0.381981E-04 0.439E-02 0.28 1.0 T 4 -131.3325533 -0.106982E-03 0.224E-02 0.28 1.0 T 5 -131.3325652 -0.119558E-04 0.468E-03 0.28 2.5 T 6 -131.3325657 -0.533339E-06 0.187E-03 0.28 6.3 T 7 -131.3325658 -0.552524E-07 0.141E-03 0.28 8.3 T 8 -131.3325658 0.103532E-08 0.110E-03 0.28 10.7 T 9 -131.3325658 -0.282139E-07 0.767E-04 0.28 15.3 T 10 -131.3325658 -0.129772E-07 0.605E-04 0.28 19.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.021 sec * total energy : -129.7037634 Eh change -0.4355738E-04 Eh gradient norm : 0.0025983 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0307728 α lambda -0.1874668E-04 maximum displ.: 0.0160620 α in ANC's #3, #8, #4, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -131.3325826 -0.131333E+03 0.103E-02 0.28 0.0 T 2 -131.3325719 0.107260E-04 0.187E-02 0.28 1.0 T 3 -131.3325836 -0.117385E-04 0.655E-03 0.28 1.8 T 4 -131.3325838 -0.229160E-06 0.559E-03 0.28 2.1 T 5 -131.3325849 -0.100757E-05 0.265E-03 0.28 4.4 T 6 -131.3325851 -0.248234E-06 0.840E-04 0.28 13.9 T 7 -131.3325851 -0.213678E-07 0.375E-04 0.28 31.2 T SCC iter. ... 0 min, 0.045 sec gradient ... 0 min, 0.021 sec * total energy : -129.7037812 Eh change -0.1785526E-04 Eh gradient norm : 0.0015622 Eh/α predicted -0.1070172E-04 ( -40.06%) displ. norm : 0.1490594 α lambda -0.4647711E-04 maximum displ.: 0.0817312 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -131.3322339 -0.131332E+03 0.496E-02 0.28 0.0 T 2 -131.3318703 0.363579E-03 0.962E-02 0.29 1.0 T 3 -131.3322627 -0.392435E-03 0.314E-02 0.28 1.0 T 4 -131.3322824 -0.196720E-04 0.246E-02 0.28 1.0 T 5 -131.3322937 -0.112620E-04 0.103E-02 0.28 1.1 T 6 -131.3322968 -0.313972E-05 0.365E-03 0.28 3.2 T 7 -131.3322971 -0.301424E-06 0.169E-03 0.28 6.9 T 8 -131.3322971 -0.297731E-07 0.938E-04 0.28 12.5 T 9 -131.3322972 -0.148811E-07 0.647E-04 0.28 18.1 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.020 sec * total energy : -129.7038124 Eh change -0.3114460E-04 Eh gradient norm : 0.0028139 Eh/α predicted -0.2346842E-04 ( -24.65%) displ. norm : 0.0304990 α lambda -0.1374945E-04 maximum displ.: 0.0174431 α in ANC's #3, #4, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -131.3323986 -0.131332E+03 0.783E-03 0.28 0.0 T 2 -131.3323965 0.209087E-05 0.821E-03 0.28 1.4 T 3 -131.3323967 -0.175937E-06 0.795E-03 0.28 1.5 T 4 -131.3323985 -0.181284E-05 0.467E-03 0.28 2.5 T 5 -131.3323991 -0.649432E-06 0.179E-03 0.28 6.5 T 6 -131.3323992 -0.563434E-07 0.715E-04 0.28 16.4 T 7 -131.3323992 -0.124122E-07 0.449E-04 0.28 26.0 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.020 sec * total energy : -129.7038233 Eh change -0.1087975E-04 Eh gradient norm : 0.0019404 Eh/α predicted -0.6882074E-05 ( -36.74%) displ. norm : 0.1187328 α lambda -0.2665993E-04 maximum displ.: 0.0671845 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -131.3328218 -0.131333E+03 0.274E-02 0.28 0.0 T 2 -131.3327610 0.608228E-04 0.350E-02 0.28 1.0 T 3 -131.3328001 -0.391037E-04 0.266E-02 0.28 1.0 T 4 -131.3328267 -0.266159E-04 0.150E-02 0.28 1.0 T 5 -131.3328302 -0.355298E-05 0.367E-03 0.28 3.2 T 6 -131.3328307 -0.406209E-06 0.169E-03 0.28 6.9 T 7 -131.3328307 -0.602256E-07 0.101E-03 0.28 11.6 T 8 -131.3328307 -0.252385E-08 0.794E-04 0.28 14.7 T 9 -131.3328307 -0.193495E-08 0.649E-04 0.28 18.0 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.021 sec * total energy : -129.7038420 Eh change -0.1871648E-04 Eh gradient norm : 0.0021111 Eh/α predicted -0.1341362E-04 ( -28.33%) displ. norm : 0.0391783 α lambda -0.8690394E-05 maximum displ.: 0.0222892 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -131.3328294 -0.131333E+03 0.927E-03 0.28 0.0 T 2 -131.3328288 0.631396E-06 0.101E-02 0.28 1.2 T 3 -131.3328292 -0.393006E-06 0.648E-03 0.28 1.8 T 4 -131.3328262 0.302534E-05 0.631E-03 0.28 1.9 T 5 -131.3328296 -0.346956E-05 0.194E-03 0.28 6.0 T 6 -131.3328299 -0.225602E-06 0.568E-04 0.28 20.6 T 7 -131.3328299 -0.436583E-08 0.381E-04 0.28 30.7 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.020 sec * total energy : -129.7038495 Eh change -0.7548924E-05 Eh gradient norm : 0.0016078 Eh/α predicted -0.4351990E-05 ( -42.35%) displ. norm : 0.1730412 α lambda -0.2311324E-04 maximum displ.: 0.0955587 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -131.3327780 -0.131333E+03 0.391E-02 0.28 0.0 T 2 -131.3327642 0.138795E-04 0.395E-02 0.28 1.0 T 3 -131.3327635 0.694019E-06 0.307E-02 0.27 1.0 T 4 -131.3327136 0.498401E-04 0.292E-02 0.28 1.0 T 5 -131.3327830 -0.694258E-04 0.639E-03 0.28 1.8 T 6 -131.3327843 -0.122323E-05 0.232E-03 0.28 5.1 T 7 -131.3327844 -0.177990E-06 0.102E-03 0.28 11.5 T 8 -131.3327845 -0.564822E-08 0.660E-04 0.28 17.7 T 9 -131.3327845 -0.444314E-08 0.537E-04 0.28 21.8 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.020 sec * total energy : -129.7038689 Eh change -0.1939317E-04 Eh gradient norm : 0.0015588 Eh/α predicted -0.1171839E-04 ( -39.57%) displ. norm : 0.0999692 α lambda -0.7845984E-05 maximum displ.: 0.0550642 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -131.3327989 -0.131333E+03 0.207E-02 0.27 0.0 T 2 -131.3327979 0.961259E-06 0.172E-02 0.27 1.0 T 3 -131.3327983 -0.401744E-06 0.161E-02 0.28 1.0 T 4 -131.3327963 0.198186E-05 0.114E-02 0.27 1.0 T 5 -131.3327992 -0.284077E-05 0.428E-03 0.27 2.7 T 6 -131.3328004 -0.117539E-05 0.163E-03 0.27 7.2 T 7 -131.3328005 -0.151441E-06 0.664E-04 0.27 17.6 T 8 -131.3328005 -0.303055E-08 0.475E-04 0.27 24.7 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.021 sec * total energy : -129.7038778 Eh change -0.8847025E-05 Eh gradient norm : 0.0010195 Eh/α predicted -0.3943334E-05 ( -55.43%) displ. norm : 0.1301165 α lambda -0.8961605E-05 maximum displ.: 0.0711649 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -131.3329890 -0.131333E+03 0.263E-02 0.27 0.0 T 2 -131.3329859 0.315660E-05 0.215E-02 0.27 1.0 T 3 -131.3329802 0.569282E-05 0.246E-02 0.28 1.0 T 4 -131.3329782 0.194350E-05 0.168E-02 0.27 1.0 T 5 -131.3329894 -0.112029E-04 0.511E-03 0.27 2.3 T 6 -131.3329913 -0.185124E-05 0.195E-03 0.27 6.0 T 7 -131.3329915 -0.167580E-06 0.883E-04 0.27 13.3 T 8 -131.3329915 -0.218667E-07 0.494E-04 0.27 23.7 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.020 sec * total energy : -129.7038854 Eh change -0.7650459E-05 Eh gradient norm : 0.0005403 Eh/α predicted -0.4516253E-05 ( -40.97%) displ. norm : 0.0538727 α lambda -0.2787644E-05 maximum displ.: 0.0292608 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -131.3330976 -0.131333E+03 0.109E-02 0.27 0.0 T 2 -131.3330869 0.106446E-04 0.160E-02 0.27 1.0 T 3 -131.3330969 -0.991533E-05 0.839E-03 0.27 1.4 T 4 -131.3330980 -0.112152E-05 0.776E-03 0.27 1.5 T 5 -131.3330986 -0.662248E-06 0.224E-03 0.27 5.2 T 6 -131.3330990 -0.380823E-06 0.936E-04 0.27 12.5 T 7 -131.3330991 -0.380781E-07 0.506E-04 0.27 23.1 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.020 sec * total energy : -129.7038881 Eh change -0.2690719E-05 Eh gradient norm : 0.0004449 Eh/α predicted -0.1398226E-05 ( -48.04%) displ. norm : 0.0441336 α lambda -0.2196108E-05 maximum displ.: 0.0242740 α in ANC's #1, #3, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 30 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0309727 Eh -19.4357 kcal/mol total RMSD : 0.5076827 a0 0.2687 Å total power (kW/mol): -2.7106289 (step) -27.8304 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 2.922 sec optimizer setup ... 0 min, 0.001 sec ( 0.032%) model hessian ... 0 min, 0.151 sec ( 5.167%) ANC generation ... 0 min, 0.007 sec ( 0.251%) coordinate transformation ... 0 min, 0.001 sec ( 0.037%) single point calculation ... 0 min, 2.734 sec ( 93.578%) optimization log ... 0 min, 0.008 sec ( 0.271%) hessian update ... 0 min, 0.001 sec ( 0.030%) rational function ... 0 min, 0.005 sec ( 0.185%) ================ final structure: ================ 73 xtb: 6.5.1 (b24c23e) N -3.06088943487217 -4.16146208767726 1.63241370576916 C -3.44948386455930 -4.98743159301620 0.49626184186947 C -3.87173388776421 -6.35970492896347 1.02213128143559 N -3.26206788537127 -6.50413976995216 2.35573294146596 C -3.78405251067756 -7.71405162428491 3.04082628435446 C -3.94994578247843 -7.40534899099152 4.52590821740651 N -4.54337810581732 -6.08289264247694 4.53057311026221 Mo -3.64283864400454 -4.63626438626462 3.52306805638229 N -1.93391333944183 -5.27356916968728 4.12887007618088 C -1.05772221148088 -6.16517169283816 3.38804109421972 C -1.79675794519224 -6.62007545524861 2.13970924257630 H -0.80139213163863 -7.02230829342582 4.02164278842186 H -0.13666228779484 -5.63889188143532 3.11485854039032 H -1.54014360903492 -7.65488911517565 1.89611401070455 H -1.49423041398562 -5.99880067585244 1.29750054618118 H -4.59727881528254 -8.14840179363240 4.99085472265244 H -2.99897880732975 -7.38927731939374 5.07309759193776 H -4.77359459519061 -7.94064329836060 2.63393445747920 H -3.12958873667889 -8.57310259303861 2.88113287576051 H -2.61419555250752 -5.08119003495892 -0.20408825201995 H -4.26926294708682 -4.49419388304428 -0.03764762473320 H -3.52007626722010 -7.15953563953033 0.36269621682529 H -4.95741213930341 -6.43340829758999 1.11397767724197 C -2.50686114962371 -2.98362632471473 1.34196354910342 C -2.12087696546016 -2.50859428228900 0.06401711032578 C -1.58271507843415 -1.26005787783515 -0.06329919485822 C -1.43658811757315 -0.40684046822308 1.04881233143820 C -1.78868020285252 -0.83487374912812 2.29439477748493 C -2.29855692309161 -2.14326983819672 2.47300718379070 N -2.76345825217265 -2.63410650131968 3.63969901806303 C -2.32847879788343 -2.05338363097124 4.76364182670383 C -1.01668100760546 -1.58508884871573 5.02834345895763 O -0.63511034781585 -0.89681583368209 5.93998303441372 Cl 0.23726749609312 -2.35881294315055 3.99579637886770 C -5.81539967485198 -5.90804730926630 4.99829654656106 C -6.56008519144461 -6.77019506581787 5.81759637030513 C -7.84456578751894 -6.42760432486702 6.18368403941981 C -8.42718982321874 -5.23929929235845 5.75485476952827 C -7.71526006222414 -4.36689381114984 4.94764790176264 C -6.41065712606382 -4.68441192703655 4.61435048256396 N -5.60490184746491 -3.91813551461640 3.69058270983751 C -5.79523550336250 -2.52502268015419 3.59022127299501 C -5.47695709389633 -1.83023751061214 2.44739221144572 O -5.11384995266403 -2.16858118685849 1.33814640768907 Cl -5.69258458740617 -0.02039702816574 2.73941372884427 C -1.54409972775674 -5.08861988405000 5.42588230094777 C -0.28719228369940 -5.41634604349859 5.96312021527870 C -0.00203662872969 -5.12122904132292 7.27588440006465 C -0.93874336012664 -4.47324963505618 8.08587037186936 C -2.17833600993962 -4.15704419061502 7.59064102463132 C -2.51625305740577 -4.50308007205940 6.27088843209547 N -3.69843916712297 -4.17074386020581 5.66988861982067 C -4.75884899379542 -3.86358630620091 6.40124686903486 C -5.11110678378295 -4.52642348872227 7.63646074649473 O -4.65890914167875 -5.50299791194611 8.14966125760979 Cl -6.55709187313075 -3.73927058695439 8.35550739567293 H -2.27387304436010 -3.10644215754935 -0.81767277611815 H -1.30042670016662 -0.89535525597335 -1.03921589501918 H -1.07828302765687 0.60054991093683 0.90371301940500 H -1.74031189568769 -0.16576821260952 3.14173210388191 H -3.00581642754267 -1.95107239013477 5.60163975211208 H -6.13239039012457 -7.68890183570680 6.18221656071515 H -8.40654232429059 -7.09602155273420 6.81682594931662 H -9.43499094953603 -4.99216841959815 6.04736799054573 H -8.15354029075506 -3.44606278455475 4.59476292015041 H -6.16265785721891 -2.01003862829907 4.45886623434825 H 0.48326810851035 -5.84671112972974 5.34723825546928 H 0.97180837056711 -5.35778366109916 7.67487452633253 H -0.67817436604043 -4.19363022359273 9.09421958141701 H -2.87972072362999 -3.59971443001341 8.19109048191717 H -5.43222380316521 -3.09471580974651 6.06136315992101 N -5.41296249503748 -4.66109420047242 2.59400187167346 H -5.73665624544849 -4.21161608252300 1.72475331240597 Bond Distances (Angstroems) --------------------------- N1-C2=1.4574 N1-Mo8=2.0344 N1-C24=1.3336 C2-N1=1.4574 C2-C3=1.5290 C2-H20=1.0941 C2-H21=1.0956 C3-C2=1.5290 C3-N4=1.4734 C3-H22=1.0946 C3-H23=1.0920 N4-C3=1.4734 N4-C5=1.4852 N4-Mo8=2.2353 N4-C11=1.4857 C5-N4=1.4852 C5-C6=1.5259 C5-H18=1.0937 C5-H19=1.0917 C6-C5=1.5259 C6-N7=1.4495 C6-H16=1.0897 C6-H17=1.0973 N7-C6=1.4495 N7-Mo8=1.9796 N7-C35=1.3665 Mo8-N1=2.0344 Mo8-N4=2.2353 Mo8-N7=1.9796 Mo8-N9=1.9219 Mo8-N30=2.1899 Mo8-N41=2.0961 Mo8-C46=2.8688 Mo8-N52=2.1974 Mo8-N72=1.9993 N9-Mo8=1.9219 N9-C10=1.4531 N9-C46=1.3669 C10-N9=1.4531 C10-C11=1.5203 C10-H12=1.0963 C10-H13=1.0954 C11-N4=1.4857 C11-C10=1.5203 C11-H14=1.0936 C11-H15=1.0894 H12-C10=1.0963 H13-C10=1.0954 H14-C11=1.0936 H15-C11=1.0894 H16-C6=1.0897 H17-C6=1.0973 H18-C5=1.0937 H19-C5=1.0917 H20-C2=1.0941 H21-C2=1.0956 H22-C3=1.0946 H23-C3=1.0920 C24-N1=1.3336 C24-C25=1.4170 C24-C29=1.4244 C25-C24=1.4170 C25-C26=1.3655 C25-H57=1.0762 C26-C25=1.3655 C26-C27=1.4093 C26-H58=1.0794 C27-C26=1.4093 C27-C28=1.3633 C27-H59=1.0790 C28-C27=1.3633 C28-C29=1.4155 C28-H60=1.0808 C29-C24=1.4244 C29-C28=1.4155 C29-N30=1.3484 N30-Mo8=2.1899 N30-C29=1.3484 N30-C31=1.3378 C31-N30=1.3378 C31-C32=1.4178 C31-H61=1.0824 C32-C31=1.4178 C32-O33=1.2043 C32-Cl34=1.7992 O33-C32=1.2043 Cl34-C32=1.7992 C35-N7=1.3665 C35-C36=1.4032 C35-C40=1.4139 C36-C35=1.4032 C36-C37=1.3789 C36-H62=1.0770 C37-C36=1.3789 C37-C38=1.3912 C37-H63=1.0786 C38-C37=1.3912 C38-C39=1.3855 C38-H64=1.0781 C39-C38=1.3855 C39-C40=1.3834 C39-H65=1.0791 C40-C35=1.4139 C40-C39=1.3834 C40-N41=1.4456 N41-Mo8=2.0961 N41-C40=1.4456 N41-C42=1.4096 N41-N72=1.3384 C42-N41=1.4096 C42-C43=1.3748 C42-H66=1.0746 C43-C42=1.3748 C43-O44=1.2152 C43-Cl45=1.8459 O44-C43=1.2152 Cl45-C43=1.8459 C46-Mo8=2.8688 C46-N9=1.3669 C46-C47=1.4056 C46-C51=1.4149 C47-C46=1.4056 C47-C48=1.3754 C47-H67=1.0762 C48-C47=1.3754 C48-C49=1.3976 C48-H68=1.0787 C49-C48=1.3976 C49-C50=1.3718 C49-H69=1.0784 C50-C49=1.3718 C50-C51=1.4056 C50-H70=1.0785 C51-C46=1.4149 C51-C50=1.4056 C51-N52=1.3672 N52-Mo8=2.1974 N52-C51=1.3672 N52-C53=1.3243 C53-N52=1.3243 C53-C54=1.4454 C53-H71=1.0771 C54-C53=1.4454 C54-O55=1.1923 C54-Cl56=1.7965 O55-C54=1.1923 Cl56-C54=1.7965 H57-C25=1.0762 H58-C26=1.0794 H59-C27=1.0790 H60-C28=1.0808 H61-C31=1.0824 H62-C36=1.0770 H63-C37=1.0786 H64-C38=1.0781 H65-C39=1.0791 H66-C42=1.0746 H67-C47=1.0762 H68-C48=1.0787 H69-C49=1.0784 H70-C50=1.0785 H71-C53=1.0771 N72-Mo8=1.9993 N72-N41=1.3384 N72-H73=1.0307 H73-N72=1.0307 C H Rav=1.0851 sigma=0.0079 Rmin=1.0746 Rmax=1.0973 27 C C Rav=1.4140 sigma=0.0465 Rmin=1.3633 Rmax=1.5290 24 N H Rav=1.0307 sigma=0.0000 Rmin=1.0307 Rmax=1.0307 1 N C Rav=1.4070 sigma=0.0577 Rmin=1.3243 Rmax=1.4857 15 N N Rav=1.3384 sigma=0.0000 Rmin=1.3384 Rmax=1.3384 1 O C Rav=1.2039 sigma=0.0094 Rmin=1.1923 Rmax=1.2152 3 Cl C Rav=1.8139 sigma=0.0227 Rmin=1.7965 Rmax=1.8459 3 Mo C Rav=2.8688 sigma=0.0000 Rmin=2.8688 Rmax=2.8688 1 Mo N Rav=2.0817 sigma=0.1083 Rmin=1.9219 Rmax=2.2353 8 selected bond angles (degree) -------------------- Mo8-N1-C2=121.06 C24-N1-C2=116.20 C24-N1-Mo8=121.83 C3-C2-N1=108.31 H20-C2-N1=110.12 H20-C2-C3=110.74 H21-C2-N1=108.92 H21-C2-C3=111.41 H21-C2-H20=107.33 N4-C3-C2=106.56 H22-C3-C2=111.09 H22-C3-N4=109.92 H23-C3-C2=111.35 H23-C3-N4=109.18 H23-C3-H22=108.71 C5-N4-C3=110.61 Mo8-N4-C3=108.68 Mo8-N4-C5=112.33 C11-N4-C3=106.51 C11-N4-C5=110.50 C11-N4-Mo8=108.01 C6-C5-N4=108.81 H18-C5-N4=108.37 H18-C5-C6=107.80 H19-C5-N4=111.28 H19-C5-C6=111.52 H19-C5-H18=108.96 N7-C6-C5=103.43 H16-C6-C5=109.99 H16-C6-N7=112.18 H17-C6-C5=113.21 H17-C6-N7=109.87 H17-C6-H16=108.18 Mo8-N7-C6=118.61 C35-N7-C6=119.93 C35-N7-Mo8=120.28 N4-Mo8-N1= 70.18 N7-Mo8-N1=140.69 N7-Mo8-N4= 74.49 N9-Mo8-N1= 96.66 N9-Mo8-N4= 74.70 N9-Mo8-N7= 90.10 N30-Mo8-N1= 73.81 N30-Mo8-N4=136.34 N30-Mo8-N7=145.46 N30-Mo8-N9= 85.95 N41-Mo8-N1=105.19 N41-Mo8-N4=119.18 N41-Mo8-N7= 77.52 N41-Mo8-N9=157.04 N41-Mo8-N30= 93.35 C46-Mo8-N1=116.36 C46-Mo8-N4= 95.16 C46-Mo8-N7= 83.11 C46-Mo8-N9= 24.23 C46-Mo8-N30= 79.34 C46-Mo8-N41=133.30 N52-Mo8-N1=149.97 N52-Mo8-N4=133.75 N52-Mo8-N7= 69.27 N52-Mo8-N9= 77.57 N52-Mo8-N30= 76.38 N52-Mo8-N41= 79.96 N52-Mo8-C46= 53.41 N72-Mo8-N1= 79.88 N72-Mo8-N4= 84.13 N72-Mo8-N7= 79.90 N72-Mo8-N9=158.38 N72-Mo8-N30=113.06 N72-Mo8-N41= 38.06 N72-Mo8-C46=162.55 N72-Mo8-N52=115.74 C10-N9-Mo8=125.38 C46-N9-Mo8=120.52 C46-N9-C10=113.26 C11-C10-N9=108.00 H12-C10-N9=109.03 H12-C10-C11=110.75 H13-C10-N9=109.84 H13-C10-C11=110.35 H13-C10-H12=108.85 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=341.27 C3-C2-N1-C24=172.00 H20-C2-N1-Mo8=220.04 H20-C2-N1-C24= 50.77 H21-C2-N1-Mo8=102.59 H21-C2-N1-C24=293.32 N4-C3-C2-N1=339.06 N4-C3-C2-H20= 99.90 N4-C3-C2-H21=219.28 H22-C3-C2-N1=219.34 H22-C3-C2-H20=340.19 H22-C3-C2-H21= 99.57 H23-C3-C2-N1= 98.02 H23-C3-C2-H20=218.87 H23-C3-C2-H21=338.25 C5-N4-C3-C2=171.16 C5-N4-C3-H22=291.63 C5-N4-C3-H23= 50.79 Mo8-N4-C3-C2= 47.40 Mo8-N4-C3-H22=167.87 Mo8-N4-C3-H23=287.04 C11-N4-C3-C2=291.27 C11-N4-C3-H22= 51.73 C11-N4-C3-H23=170.90 C6-C5-N4-C3=217.53 C6-C5-N4-Mo8=339.16 C6-C5-N4-C11= 99.85 H18-C5-N4-C3=334.49 H18-C5-N4-Mo8= 96.12 H18-C5-N4-C11=216.80 H19-C5-N4-C3= 94.28 H19-C5-N4-Mo8=215.90 H19-C5-N4-C11=336.59 N7-C6-C5-N4= 43.06 N7-C6-C5-H18=285.74 N7-C6-C5-H19=166.17 H16-C6-C5-N4=163.05 H16-C6-C5-H18= 45.73 H16-C6-C5-H19=286.17 H17-C6-C5-N4=284.21 H17-C6-C5-H18=166.89 H17-C6-C5-H19= 47.32 Mo8-N7-C6-C5=306.52 Mo8-N7-C6-H16=188.03 Mo8-N7-C6-H17= 67.66 C35-N7-C6-C5=114.11 C35-N7-C6-H16=355.62 C35-N7-C6-H17=235.25 N4-Mo8-N1-C2= 34.98 N4-Mo8-N1-C24=203.63 N7-Mo8-N1-C2= 7.68 N7-Mo8-N1-C24=176.33 N9-Mo8-N1-C2=106.04 N9-Mo8-N1-C24=274.69 N30-Mo8-N1-C2=189.84 N30-Mo8-N1-C24=358.49 N41-Mo8-N1-C2=278.93 N41-Mo8-N1-C24= 87.59 C46-Mo8-N1-C2=120.86 C46-Mo8-N1-C24=289.51 N52-Mo8-N1-C2=182.68 N52-Mo8-N1-C24=351.34 N72-Mo8-N1-C2=307.62 N72-Mo8-N1-C24=116.27 N1-Mo8-N4-C3=315.63 N1-Mo8-N4-C5=192.91 N1-Mo8-N4-C11= 70.80 N7-Mo8-N4-C3=118.08 N7-Mo8-N4-C5=355.36 N7-Mo8-N4-C11=233.25 N9-Mo8-N4-C3=212.54 N9-Mo8-N4-C5= 89.82 N9-Mo8-N4-C11=327.71 N30-Mo8-N4-C3=279.41 N30-Mo8-N4-C5=156.69 N30-Mo8-N4-C11= 34.58 N41-Mo8-N4-C3= 52.40 N41-Mo8-N4-C5=289.68 N41-Mo8-N4-C11=167.57 C46-Mo8-N4-C3=199.45 C46-Mo8-N4-C5= 76.73 C46-Mo8-N4-C11=314.62 N52-Mo8-N4-C3=157.35 N52-Mo8-N4-C5= 34.64 N52-Mo8-N4-C11=272.52 N72-Mo8-N4-C3= 36.96 N72-Mo8-N4-C5=274.24 N72-Mo8-N4-C11=152.13 N1-Mo8-N7-C6= 60.06 N1-Mo8-N7-C35=252.51 N4-Mo8-N7-C6= 33.46 N4-Mo8-N7-C35=225.91 N9-Mo8-N7-C6=319.38 N9-Mo8-N7-C35=151.84 N30-Mo8-N7-C6=236.40 N30-Mo8-N7-C35= 68.85 N41-Mo8-N7-C6=158.88 N41-Mo8-N7-C35=351.33 C46-Mo8-N7-C6=296.12 C46-Mo8-N7-C35=128.58 N52-Mo8-N7-C6=242.73 N52-Mo8-N7-C35= 75.18 N72-Mo8-N7-C6=120.11 N72-Mo8-N7-C35=312.56 C10-N9-Mo8-N1=314.76 C10-N9-Mo8-N4= 22.06 C10-N9-Mo8-N7= 95.94 C10-N9-Mo8-N30=241.59 C10-N9-Mo8-N41=152.58 C10-N9-Mo8-C46=168.71 C10-N9-Mo8-N52=164.67 C10-N9-Mo8-N72= 34.07 C46-N9-Mo8-N1=146.05 C46-N9-Mo8-N4=213.35 C46-N9-Mo8-N7=287.23 C46-N9-Mo8-N30= 72.89 C46-N9-Mo8-N41=343.87 C46-N9-Mo8-N52=355.96 C46-N9-Mo8-N72=225.36 C11-C10-N9-Mo8=353.71 C11-C10-N9-C46=163.13 H12-C10-N9-Mo8=233.31 H12-C10-N9-C46= 42.73 H13-C10-N9-Mo8=114.11 H13-C10-N9-C46=283.53 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 232 : : # atomic orbitals 228 : : # shells 122 : : # electrons 232 : : 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 -131.3330991 -0.131333E+03 0.350E-04 0.27 0.0 T 2 -131.3330991 0.130999E-08 0.356E-04 0.27 32.8 T 3 -131.3330991 0.208786E-09 0.361E-04 0.27 32.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0982842 -29.8858 ... ... ... ... 110 2.0000 -0.4445094 -12.0957 111 2.0000 -0.4373491 -11.9009 112 2.0000 -0.4357033 -11.8561 113 2.0000 -0.4305086 -11.7147 114 2.0000 -0.4273108 -11.6277 115 2.0000 -0.4110467 -11.1852 116 1.9897 -0.3906448 -10.6300 (HOMO) 117 0.0103 -0.3806487 -10.3580 (LUMO) 118 0.0000 -0.3725740 -10.1383 119 -0.3377413 -9.1904 120 -0.2914671 -7.9312 121 -0.2859199 -7.7803 ... ... ... 228 1.8966601 51.6107 ------------------------------------------------------------- HL-Gap 0.0099961 Eh 0.2720 eV Fermi-level -0.3856468 Eh -10.4940 eV SCC (total) 0 d, 0 h, 0 min, 0.056 sec SCC setup ... 0 min, 0.007 sec ( 12.563%) Dispersion ... 0 min, 0.001 sec ( 1.253%) classical contributions ... 0 min, 0.000 sec ( 0.234%) integral evaluation ... 0 min, 0.006 sec ( 10.690%) iterations ... 0 min, 0.021 sec ( 36.727%) molecular gradient ... 0 min, 0.021 sec ( 37.122%) printout ... 0 min, 0.001 sec ( 1.360%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -129.703888099864 Eh :: :: total w/o Gsasa/hb -129.671862405189 Eh :: :: gradient norm 0.000445327655 Eh/a0 :: :: HOMO-LUMO gap 0.272007510782 eV :: ::.................................................:: :: SCC energy -131.333099059725 Eh :: :: -> isotropic ES 0.251637870587 Eh :: :: -> anisotropic ES -0.030791085239 Eh :: :: -> anisotropic XC 0.052926606617 Eh :: :: -> dispersion -0.144429513274 Eh :: :: -> Gsolv -0.116567526307 Eh :: :: -> Gelec -0.084541831632 Eh :: :: -> Gsasa -0.036549574547 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.620782615476 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 : 0.00045 estimated CPU time 24.78 min estimated wall time 2.07 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 21.68 26.17 28.44 37.26 40.30 44.19 eigval : 53.17 57.24 66.92 68.10 71.75 76.56 eigval : 93.98 95.59 106.32 122.50 129.53 142.74 eigval : 149.53 158.53 167.58 176.33 187.90 194.04 eigval : 198.84 208.39 215.70 227.66 234.10 241.40 eigval : 252.23 267.71 275.55 290.35 291.61 299.82 eigval : 319.49 323.10 329.53 349.34 353.89 362.27 eigval : 375.98 379.93 388.58 399.61 405.61 414.29 eigval : 420.11 429.51 435.58 439.74 456.97 468.23 eigval : 469.93 477.35 484.31 496.67 501.91 515.44 eigval : 520.49 521.20 529.79 531.44 540.36 543.77 eigval : 556.64 560.21 570.53 580.77 589.77 597.29 eigval : 599.43 611.01 618.95 626.03 633.85 649.65 eigval : 671.60 681.74 686.78 692.23 717.44 726.02 eigval : 743.77 761.85 766.20 768.05 779.35 798.28 eigval : 811.24 828.03 831.66 838.39 842.78 851.77 eigval : 859.94 863.61 877.04 879.62 891.71 897.43 eigval : 910.59 915.73 916.06 920.40 927.22 927.72 eigval : 958.14 984.83 988.55 997.09 1005.13 1033.16 eigval : 1045.18 1050.92 1059.43 1069.05 1074.93 1078.28 eigval : 1084.18 1088.67 1097.88 1107.03 1116.83 1127.77 eigval : 1130.43 1135.02 1147.74 1154.58 1158.56 1171.04 eigval : 1175.64 1177.50 1178.82 1185.01 1189.38 1194.11 eigval : 1198.60 1202.17 1210.44 1232.38 1233.86 1235.24 eigval : 1260.36 1272.74 1275.73 1281.62 1287.38 1297.43 eigval : 1299.20 1304.76 1308.30 1314.87 1317.04 1325.40 eigval : 1332.64 1345.67 1347.16 1351.80 1354.81 1383.83 eigval : 1394.31 1399.99 1413.15 1418.20 1421.44 1423.54 eigval : 1430.39 1436.63 1447.57 1458.14 1461.58 1466.89 eigval : 1474.10 1485.20 1527.13 1538.66 1539.63 1562.48 eigval : 1564.61 1583.57 1684.26 1716.60 1740.10 2912.34 eigval : 2920.48 2923.42 2934.43 2943.92 2952.77 2959.74 eigval : 2970.96 2976.75 2984.20 3006.37 3020.13 3050.52 eigval : 3074.88 3092.88 3097.54 3098.38 3103.06 3103.87 eigval : 3104.12 3106.04 3114.05 3114.61 3121.27 3128.76 eigval : 3133.32 3135.05 3172.48 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0982851 -29.8859 ... ... ... ... 104 2.0000 -0.4606163 -12.5340 105 2.0000 -0.4571238 -12.4390 106 2.0000 -0.4555194 -12.3953 107 2.0000 -0.4519815 -12.2990 108 2.0000 -0.4500829 -12.2474 109 2.0000 -0.4468018 -12.1581 110 2.0000 -0.4445105 -12.0957 111 2.0000 -0.4373501 -11.9009 112 2.0000 -0.4357035 -11.8561 113 2.0000 -0.4305095 -11.7148 114 2.0000 -0.4273105 -11.6277 115 2.0000 -0.4110477 -11.1852 116 1.9897 -0.3906460 -10.6300 (HOMO) 117 0.0103 -0.3806485 -10.3580 (LUMO) 118 0.0000 -0.3725737 -10.1382 119 -0.3377419 -9.1904 120 -0.2914675 -7.9312 121 -0.2859203 -7.7803 122 -0.2795373 -7.6066 123 -0.2715727 -7.3899 124 -0.2684521 -7.3050 125 -0.2656902 -7.2298 126 -0.2576675 -7.0115 127 -0.2527257 -6.8770 ... ... ... 228 1.8966599 51.6107 ------------------------------------------------------------- HL-Gap 0.0099975 Eh 0.2720 eV Fermi-level -0.3856473 Eh -10.4940 eV # Z covCN q C6AA α(0) 1 7 N 2.693 -0.211 25.593 7.514 2 6 C 3.810 -0.011 20.764 6.486 3 6 C 3.822 -0.034 21.157 6.546 4 7 N 3.526 -0.117 23.549 7.207 5 6 C 3.793 -0.027 21.070 6.537 6 6 C 3.844 0.008 20.419 6.428 7 7 N 2.705 -0.279 27.199 7.746 8 42 Mo 7.807 0.504 363.781 39.229 9 7 N 2.692 -0.225 25.923 7.562 10 6 C 3.835 -0.003 20.613 6.459 11 6 C 3.824 -0.039 21.259 6.561 12 1 H 0.924 0.115 1.657 2.013 13 1 H 0.924 0.122 1.595 1.975 14 1 H 0.924 0.134 1.507 1.920 15 1 H 0.925 0.114 1.664 2.018 16 1 H 0.925 0.117 1.638 2.001 17 1 H 0.924 0.096 1.819 2.109 18 1 H 0.924 0.118 1.627 1.995 19 1 H 0.924 0.130 1.533 1.936 20 1 H 0.924 0.104 1.749 2.068 21 1 H 0.924 0.107 1.724 2.053 22 1 H 0.924 0.127 1.557 1.951 23 1 H 0.924 0.112 1.677 2.025 24 6 C 3.031 0.109 25.573 8.295 25 6 C 2.911 -0.040 28.991 8.829 26 6 C 2.917 -0.010 28.258 8.717 27 6 C 2.914 -0.022 28.558 8.763 28 6 C 2.912 -0.023 28.590 8.768 29 6 C 3.041 0.080 26.181 8.392 30 7 N 2.657 -0.112 23.450 7.192 31 6 C 2.935 -0.000 28.036 8.684 32 6 C 2.724 0.288 22.119 7.699 33 8 O 0.874 -0.393 21.528 6.221 34 17 Cl 0.944 -0.195 105.296 15.699 35 6 C 3.045 0.070 26.391 8.426 36 6 C 2.915 -0.019 28.482 8.751 37 6 C 2.917 -0.015 28.387 8.737 38 6 C 2.921 -0.013 28.346 8.731 39 6 C 2.912 -0.017 28.429 8.743 40 6 C 3.061 0.016 27.598 8.615 41 7 N 3.649 0.091 19.668 6.587 42 6 C 2.958 -0.091 30.274 9.025 43 6 C 2.720 0.289 22.100 7.696 44 8 O 0.866 -0.420 22.072 6.299 45 17 Cl 0.950 -0.318 109.379 16.000 46 6 C 3.115 0.075 26.174 8.380 47 6 C 2.914 -0.030 28.760 8.794 48 6 C 2.918 -0.008 28.228 8.713 49 6 C 2.916 -0.014 28.355 8.732 50 6 C 2.915 -0.017 28.443 8.745 51 6 C 3.039 0.066 26.485 8.441 52 7 N 2.655 -0.139 24.013 7.278 53 6 C 2.924 0.010 27.799 8.646 54 6 C 2.724 0.302 21.864 7.655 55 8 O 0.871 -0.309 19.932 5.986 56 17 Cl 0.955 -0.193 105.211 15.692 57 1 H 0.926 0.082 1.954 2.186 58 1 H 0.926 0.072 2.068 2.249 59 1 H 0.926 0.057 2.228 2.334 60 1 H 0.926 0.038 2.477 2.461 61 1 H 0.925 0.084 1.939 2.178 62 1 H 0.926 0.094 1.837 2.120 63 1 H 0.926 0.081 1.969 2.194 64 1 H 0.926 0.076 2.024 2.225 65 1 H 0.926 0.070 2.089 2.260 66 1 H 0.926 0.069 2.099 2.265 67 1 H 0.926 0.097 1.813 2.105 68 1 H 0.926 0.083 1.944 2.180 69 1 H 0.926 0.074 2.039 2.233 70 1 H 0.926 0.055 2.259 2.350 71 1 H 0.926 0.096 1.822 2.111 72 7 N 2.740 -0.287 27.397 7.774 73 1 H 0.859 0.201 1.102 1.645 Mol. C6AA /au·bohr⁶ : 85838.905210 Mol. C8AA /au·bohr⁸ : 2556379.068327 Mol. α(0) /au : 467.140272 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 3.454 -- 24 C 1.330 2 C 0.986 8 Mo 0.780 2 6 C 3.960 -- 3 C 0.991 1 N 0.986 20 H 0.945 21 H 0.937 3 6 C 3.940 -- 2 C 0.991 4 N 0.958 22 H 0.954 23 H 0.944 4 7 N 3.573 -- 3 C 0.958 11 C 0.948 5 C 0.945 8 Mo 0.569 5 6 C 3.929 -- 6 C 0.983 18 H 0.952 19 H 0.949 4 N 0.945 6 6 C 3.951 -- 5 C 0.983 7 N 0.975 16 H 0.947 17 H 0.930 7 7 N 3.424 -- 35 C 1.195 6 C 0.975 8 Mo 0.820 8 42 Mo 7.069 -- 9 N 1.012 7 N 0.820 72 N 0.820 1 N 0.780 30 N 0.572 4 N 0.569 52 N 0.531 41 N 0.509 42 C 0.119 9 7 N 3.493 -- 46 C 1.202 8 Mo 1.012 10 C 0.983 10 6 C 3.950 -- 11 C 0.989 9 N 0.983 12 H 0.942 13 H 0.931 11 6 C 3.935 -- 10 C 0.989 14 H 0.949 4 N 0.948 15 H 0.946 12 1 H 0.982 -- 10 C 0.942 13 1 H 0.979 -- 10 C 0.931 14 1 H 0.980 -- 11 C 0.949 15 1 H 0.986 -- 11 C 0.946 16 1 H 0.985 -- 6 C 0.947 17 1 H 0.988 -- 6 C 0.930 18 1 H 0.985 -- 5 C 0.952 19 1 H 0.981 -- 5 C 0.949 20 1 H 0.984 -- 2 C 0.945 21 1 H 0.982 -- 2 C 0.937 22 1 H 0.982 -- 3 C 0.954 23 1 H 0.987 -- 3 C 0.944 24 6 C 3.962 -- 1 N 1.330 25 C 1.232 29 C 1.146 25 6 C 3.978 -- 26 C 1.573 24 C 1.232 57 H 0.958 28 C 0.112 26 6 C 3.958 -- 25 C 1.573 27 C 1.280 58 H 0.967 27 6 C 3.977 -- 28 C 1.577 26 C 1.280 59 H 0.968 28 6 C 3.986 -- 27 C 1.577 29 C 1.241 60 H 0.959 25 C 0.112 29 6 C 3.967 -- 30 N 1.269 28 C 1.241 24 C 1.146 30 7 N 3.527 -- 31 C 1.352 29 C 1.269 8 Mo 0.572 31 6 C 3.955 -- 30 N 1.352 32 C 1.196 61 H 0.920 32 6 C 3.914 -- 33 O 1.736 31 C 1.196 34 Cl 0.861 33 8 O 2.045 -- 32 C 1.736 34 Cl 0.146 34 17 Cl 1.111 -- 32 C 0.861 33 O 0.146 35 6 C 3.967 -- 36 C 1.296 40 C 1.225 7 N 1.195 36 6 C 3.964 -- 37 C 1.483 35 C 1.296 62 H 0.953 37 6 C 3.981 -- 36 C 1.483 38 C 1.397 63 H 0.965 38 6 C 3.952 -- 39 C 1.426 37 C 1.397 64 H 0.966 39 6 C 3.981 -- 38 C 1.426 40 C 1.412 65 H 0.960 40 6 C 3.936 -- 39 C 1.412 35 C 1.225 41 N 0.923 41 7 N 3.702 -- 72 N 1.110 42 C 1.017 40 C 0.923 8 Mo 0.509 42 6 C 3.842 -- 43 C 1.394 41 N 1.017 66 H 0.949 44 O 0.146 8 Mo 0.119 43 6 C 3.917 -- 44 O 1.632 42 C 1.394 45 Cl 0.781 44 8 O 2.067 -- 43 C 1.632 42 C 0.146 45 Cl 0.130 45 17 Cl 0.976 -- 43 C 0.781 44 O 0.130 46 6 C 3.959 -- 47 C 1.300 9 N 1.202 51 C 1.198 47 6 C 3.967 -- 48 C 1.501 46 C 1.300 67 H 0.955 50 C 0.102 48 6 C 3.959 -- 47 C 1.501 49 C 1.344 68 H 0.965 49 6 C 3.948 -- 50 C 1.514 48 C 1.344 69 H 0.965 50 6 C 3.977 -- 49 C 1.514 51 C 1.292 70 H 0.960 47 C 0.102 51 6 C 3.959 -- 50 C 1.292 46 C 1.198 52 N 1.170 52 7 N 3.502 -- 53 C 1.431 51 C 1.170 8 Mo 0.531 53 6 C 3.960 -- 52 N 1.431 54 C 1.107 71 H 0.929 54 6 C 3.922 -- 55 O 1.819 53 C 1.107 56 Cl 0.894 55 8 O 2.177 -- 54 C 1.819 56 Cl 0.170 56 17 Cl 1.132 -- 54 C 0.894 55 O 0.170 57 1 H 0.992 -- 25 C 0.958 58 1 H 0.994 -- 26 C 0.967 59 1 H 0.995 -- 27 C 0.968 60 1 H 0.998 -- 28 C 0.959 61 1 H 0.991 -- 31 C 0.920 62 1 H 0.990 -- 36 C 0.953 63 1 H 0.992 -- 37 C 0.965 64 1 H 0.993 -- 38 C 0.966 65 1 H 0.994 -- 39 C 0.960 66 1 H 0.994 -- 42 C 0.949 67 1 H 0.990 -- 47 C 0.955 68 1 H 0.992 -- 48 C 0.965 69 1 H 0.993 -- 49 C 0.965 70 1 H 0.996 -- 50 C 0.960 71 1 H 0.989 -- 53 C 0.929 72 7 N 3.122 -- 41 N 1.110 73 H 0.878 8 Mo 0.820 73 1 H 0.957 -- 72 N 0.878 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.526 -16.662 4.610 full: -6.085 -14.755 5.271 42.724 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -75.171 151.635 173.086 -49.053 -140.608 -97.915 q+dip: -55.915 137.140 134.110 -66.067 -130.260 -78.195 full: -55.874 137.461 135.528 -64.655 -128.837 -79.654 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 750.9148597 center of mass at/Å : -3.6172102 -3.9938341 4.1463947 moments of inertia/u·Å² : 0.5333927E+04 0.6958117E+04 0.7609845E+04 rotational constants/cm⁻¹ : 0.3160454E-02 0.2422729E-02 0.2215240E-02 * 78 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4574199 2 6 C 3 6 C 1.5290416 3 6 C 4 7 N 1.4734476 4 7 N 5 6 C 1.4851626 5 6 C 6 6 C 1.5258724 6 6 C 7 7 N 1.4495085 1 7 N 8 42 Mo 2.0343738 4 7 N 8 42 Mo 2.2353114 (max) 7 7 N 8 42 Mo 1.9795888 8 42 Mo 9 7 N 1.9218688 9 7 N 10 6 C 1.4530980 4 7 N 11 6 C 1.4856786 10 6 C 11 6 C 1.5203434 10 6 C 12 1 H 1.0962844 10 6 C 13 1 H 1.0954226 11 6 C 14 1 H 1.0936311 11 6 C 15 1 H 1.0894131 6 6 C 16 1 H 1.0896527 6 6 C 17 1 H 1.0972752 5 6 C 18 1 H 1.0936629 5 6 C 19 1 H 1.0916930 2 6 C 20 1 H 1.0940693 2 6 C 21 1 H 1.0956189 3 6 C 22 1 H 1.0946447 3 6 C 23 1 H 1.0920464 1 7 N 24 6 C 1.3336439 24 6 C 25 6 C 1.4169639 25 6 C 26 6 C 1.3655296 26 6 C 27 6 C 1.4092996 27 6 C 28 6 C 1.3633258 24 6 C 29 6 C 1.4243770 28 6 C 29 6 C 1.4155484 8 42 Mo 30 7 N 2.1898744 29 6 C 30 7 N 1.3484154 30 7 N 31 6 C 1.3377944 31 6 C 32 6 C 1.4178084 32 6 C 33 8 O 1.2043267 7 7 N 35 6 C 1.3665194 35 6 C 36 6 C 1.4032490 36 6 C 37 6 C 1.3788689 37 6 C 38 6 C 1.3911918 38 6 C 39 6 C 1.3854669 35 6 C 40 6 C 1.4138706 39 6 C 40 6 C 1.3834356 8 42 Mo 41 7 N 2.0960589 40 6 C 41 7 N 1.4456031 41 7 N 42 6 C 1.4096322 42 6 C 43 6 C 1.3748041 43 6 C 44 8 O 1.2152159 9 7 N 46 6 C 1.3668950 46 6 C 47 6 C 1.4056478 47 6 C 48 6 C 1.3754119 48 6 C 49 6 C 1.3976317 49 6 C 50 6 C 1.3717975 46 6 C 51 6 C 1.4149116 50 6 C 51 6 C 1.4055874 8 42 Mo 52 7 N 2.1974167 51 6 C 52 7 N 1.3671915 52 7 N 53 6 C 1.3242734 54 6 C 55 8 O 1.1922900 25 6 C 57 1 H 1.0762003 26 6 C 58 1 H 1.0794018 27 6 C 59 1 H 1.0790143 28 6 C 60 1 H 1.0807509 31 6 C 61 1 H 1.0823560 36 6 C 62 1 H 1.0769833 37 6 C 63 1 H 1.0786418 38 6 C 64 1 H 1.0781006 39 6 C 65 1 H 1.0791420 42 6 C 66 1 H 1.0745939 47 6 C 67 1 H 1.0761664 48 6 C 68 1 H 1.0786684 49 6 C 69 1 H 1.0783560 50 6 C 70 1 H 1.0784696 53 6 C 71 1 H 1.0770871 8 42 Mo 72 7 N 1.9992798 41 7 N 72 7 N 1.3384014 72 7 N 73 1 H 1.0307286 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0850869 1.0972752 1.0745939 6 C 6 C 23 1.4126080 1.5290416 1.3633258 1 H 7 N 1 1.0307286 1.0307286 1.0307286 6 C 7 N 15 1.4069522 1.4856786 1.3242734 7 N 7 N 1 1.3384014 1.3384014 1.3384014 6 C 8 O 3 1.2039442 1.2152159 1.1922900 7 N 42 Mo 8 2.0817216 2.2353114 1.9218688 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 21.68 26.17 28.44 37.26 40.30 44.19 eigval : 53.17 57.24 66.92 68.10 71.75 76.56 eigval : 93.98 95.59 106.32 122.50 129.53 142.74 eigval : 149.53 158.53 167.58 176.33 187.90 194.04 eigval : 198.84 208.39 215.70 227.66 234.10 241.40 eigval : 252.23 267.71 275.55 290.35 291.61 299.82 eigval : 319.49 323.10 329.53 349.34 353.89 362.27 eigval : 375.98 379.93 388.58 399.61 405.61 414.29 eigval : 420.11 429.51 435.58 439.74 456.97 468.23 eigval : 469.93 477.35 484.31 496.67 501.91 515.44 eigval : 520.49 521.20 529.79 531.44 540.36 543.77 eigval : 556.64 560.21 570.53 580.77 589.77 597.29 eigval : 599.43 611.01 618.95 626.03 633.85 649.65 eigval : 671.60 681.74 686.78 692.23 717.44 726.02 eigval : 743.77 761.85 766.20 768.05 779.35 798.28 eigval : 811.24 828.03 831.66 838.39 842.78 851.77 eigval : 859.94 863.61 877.04 879.62 891.71 897.43 eigval : 910.59 915.73 916.06 920.40 927.22 927.72 eigval : 958.14 984.83 988.55 997.09 1005.13 1033.16 eigval : 1045.18 1050.92 1059.43 1069.05 1074.93 1078.28 eigval : 1084.18 1088.67 1097.88 1107.03 1116.83 1127.77 eigval : 1130.43 1135.02 1147.74 1154.58 1158.56 1171.04 eigval : 1175.64 1177.50 1178.82 1185.01 1189.38 1194.11 eigval : 1198.60 1202.17 1210.44 1232.38 1233.86 1235.24 eigval : 1260.36 1272.74 1275.73 1281.62 1287.38 1297.43 eigval : 1299.20 1304.76 1308.30 1314.87 1317.04 1325.40 eigval : 1332.64 1345.67 1347.16 1351.80 1354.81 1383.83 eigval : 1394.31 1399.99 1413.15 1418.20 1421.44 1423.54 eigval : 1430.39 1436.63 1447.57 1458.14 1461.58 1466.89 eigval : 1474.10 1485.20 1527.13 1538.66 1539.63 1562.48 eigval : 1564.61 1583.57 1684.26 1716.60 1740.10 2912.34 eigval : 2920.48 2923.42 2934.43 2943.92 2952.77 2959.74 eigval : 2970.96 2976.75 2984.20 3006.37 3020.13 3050.52 eigval : 3074.88 3092.88 3097.54 3098.38 3103.06 3103.87 eigval : 3104.12 3106.04 3114.05 3114.61 3121.27 3128.76 eigval : 3133.32 3135.05 3172.48 reduced masses (amu) 1: 19.15 2: 19.14 3: 25.97 4: 18.34 5: 25.87 6: 24.13 7: 23.38 8: 22.43 9: 25.84 10: 26.32 11: 25.88 12: 25.94 13: 20.23 14: 24.17 15: 15.61 16: 14.87 17: 16.45 18: 17.88 19: 13.77 20: 15.40 21: 13.98 22: 14.80 23: 13.26 24: 14.66 25: 14.72 26: 20.11 27: 14.33 28: 14.02 29: 16.59 30: 17.25 31: 18.62 32: 17.57 33: 14.88 34: 25.34 35: 26.05 36: 14.30 37: 33.92 38: 20.81 39: 18.34 40: 16.16 41: 23.80 42: 14.40 43: 18.58 44: 25.94 45: 26.83 46: 21.68 47: 13.10 48: 21.61 49: 13.84 50: 15.52 51: 15.72 52: 14.48 53: 18.61 54: 19.18 55: 16.04 56: 15.68 57: 17.63 58: 15.96 59: 13.21 60: 12.95 61: 12.77 62: 10.92 63: 10.97 64: 12.34 65: 11.33 66: 11.34 67: 12.65 68: 10.96 69: 11.89 70: 12.32 71: 11.84 72: 12.17 73: 12.10 74: 11.59 75: 12.66 76: 12.19 77: 12.43 78: 12.39 79: 11.94 80: 11.40 81: 10.36 82: 11.59 83: 5.47 84: 10.80 85: 10.78 86: 8.79 87: 11.51 88: 11.36 89: 7.00 90: 10.61 91: 9.27 92: 5.19 93: 5.01 94: 3.83 95: 8.34 96: 7.30 97: 5.17 98: 8.20 99: 11.45 100: 11.37 101: 11.81 102: 3.79 103: 3.44 104: 4.15 105: 8.73 106: 8.74 107: 8.23 108: 8.20 109: 3.87 110: 3.99 111: 3.81 112: 3.38 113: 3.61 114: 3.61 115: 8.53 116: 10.04 117: 9.77 118: 9.84 119: 11.36 120: 7.42 121: 7.82 122: 8.09 123: 11.62 124: 10.40 125: 6.60 126: 6.37 127: 8.29 128: 7.51 129: 9.00 130: 6.97 131: 7.83 132: 7.50 133: 7.32 134: 8.56 135: 7.87 136: 6.38 137: 4.34 138: 3.09 139: 2.79 140: 2.12 141: 2.57 142: 4.01 143: 3.64 144: 4.56 145: 4.39 146: 5.01 147: 4.59 148: 4.79 149: 4.85 150: 4.50 151: 4.28 152: 5.56 153: 9.11 154: 8.08 155: 7.91 156: 6.36 157: 6.06 158: 5.82 159: 7.17 160: 7.51 161: 4.17 162: 11.46 163: 9.61 164: 4.49 165: 7.98 166: 11.32 167: 3.60 168: 10.59 169: 11.96 170: 11.83 171: 8.90 172: 9.33 173: 9.95 174: 9.34 175: 2.78 176: 9.55 177: 2.98 178: 5.02 179: 2.56 180: 7.78 181: 1.92 182: 2.14 183: 11.66 184: 11.58 185: 11.38 186: 11.34 187: 11.57 188: 11.30 189: 13.44 190: 13.05 191: 13.49 192: 1.76 193: 1.90 194: 1.97 195: 1.58 196: 1.54 197: 1.75 198: 1.79 199: 1.68 200: 1.84 201: 1.72 202: 1.72 203: 1.72 204: 1.78 205: 1.80 206: 1.80 207: 1.81 208: 1.79 209: 1.89 210: 1.80 211: 1.82 212: 1.80 213: 1.90 214: 1.88 215: 1.88 216: 1.85 217: 1.86 218: 1.82 219: 1.82 IR intensities (km·mol⁻¹) 1: 4.27 2: 0.31 3: 5.03 4: 2.27 5: 6.98 6: 1.17 7: 0.74 8: 3.08 9: 7.63 10: 1.21 11: 2.74 12: 2.09 13: 1.30 14: 13.29 15: 6.34 16: 2.73 17: 0.37 18: 5.03 19: 0.53 20: 30.81 21: 10.55 22: 0.50 23: 4.04 24: 5.34 25: 12.35 26: 1.84 27: 23.55 28: 12.29 29: 10.70 30: 7.43 31: 2.24 32: 4.12 33: 1.40 34: 12.36 35: 20.18 36: 6.49 37: 3.21 38: 16.17 39: 2.37 40: 1.99 41: 12.72 42: 15.98 43: 7.23 44: 18.09 45: 7.84 46: 9.55 47: 16.86 48: 6.98 49: 46.86 50: 2.56 51: 33.67 52: 11.62 53: 34.88 54: 7.62 55: 5.89 56: 11.61 57: 28.30 58: 6.81 59: 23.09 60: 15.28 61: 13.57 62: 27.85 63: 65.73 64: 20.59 65: 51.53 66: 44.87 67: 33.43 68: 5.14 69: 24.44 70: 92.76 71: 30.71 72: 10.35 73: 90.55 74: 5.83 75: 34.66 76: 52.76 77: 27.93 78: 30.64 79: 51.93 80: 19.90 81: 69.39 82:138.74 83: 83.49 84: 7.10 85: 22.81 86:176.72 87: 18.64 88: 23.34 89: 92.22 90:124.67 91: 17.55 92: 64.45 93: 14.75 94: 38.39 95:191.71 96: 73.63 97: 58.49 98: 32.88 99:262.01 100: 73.70 101:164.58 102: 11.03 103: 15.17 104: 16.39 105: 17.49 106: 41.48 107: 81.50 108: 26.94 109: 9.21 110: 1.05 111: 7.89 112: 5.56 113: 8.58 114: 2.97 115: 34.90 116: 37.92 117: 22.34 118: 65.21 119:451.02 120: 27.72 121: 10.58 122: 60.52 123:414.25 124: 43.35 125: 24.94 126: 3.87 127: 55.80 128: 9.62 129: 8.61 130: 23.03 131: 17.48 132: 28.49 133:172.94 134: 14.41 135: 54.07 136: 15.14 137: 87.26 138: 20.00 139: 9.45 140: 52.37 141: 13.78 142: 19.64 143: 56.12 144: 42.52 145: 56.06 146: 5.46 147: 5.94 148: 32.77 149: 3.16 150: 1.17 151:104.08 152:148.50 153: 49.99 154: 21.35 155: 12.13 156: 87.09 157: 24.52 158: 76.61 159: 31.08 160: 29.18 161: 4.92 162: 2.30 163:169.28 164: 96.15 165:322.93 166: 42.07 167: 13.24 168:480.50 169:478.17 170:138.31 171: 30.55 172: 9.91 173: 19.90 174: 51.06 175: 17.41 176: 7.58 177: 2.62 178: 78.91 179: 71.54 180: 49.61 181: 47.79 182: 41.70 183: 38.14 184: 30.73 185: 8.59 186: 30.45 187: 13.23 188: 72.26 189:****** 190:****** 191:485.23 192: 7.79 193: 71.15 194: 4.73 195: 4.70 196: 19.24 197: 80.04 198: 18.58 199: 13.09 200:133.10 201: 57.86 202: 26.85 203: 30.94 204: 31.61 205: 44.99 206: 29.74 207: 4.10 208: 4.43 209: 37.25 210: 4.93 211: 13.64 212: 9.84 213: 25.94 214: 4.80 215: 69.27 216: 11.41 217: 0.84 218: 9.42 219:269.32 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 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 213 : : # 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 21.68 -1.93031 ( 3.41%) -1.30410 ( 96.59%) -1.32547 2 26.17 -1.81876 ( 6.98%) -1.24827 ( 93.02%) -1.28812 3 28.44 -1.76963 ( 9.48%) -1.22367 ( 90.52%) -1.27540 4 37.26 -1.60985 ( 23.58%) -1.14362 ( 76.42%) -1.25355 5 40.30 -1.56363 ( 29.67%) -1.12045 ( 70.33%) -1.25194 6 44.19 -1.50918 ( 37.89%) -1.09313 ( 62.11%) -1.25078 7 53.17 -1.40001 ( 56.13%) -1.03830 ( 43.87%) -1.24131 8 57.24 -1.35664 ( 63.20%) -1.01648 ( 36.80%) -1.23146 9 66.92 -1.26471 ( 76.24%) -0.97018 ( 23.76%) -1.19474 10 68.10 -1.25444 ( 77.49%) -0.96500 ( 22.51%) -1.18928 11 71.75 -1.22385 ( 80.92%) -0.94956 ( 19.08%) -1.17150 12 76.56 -1.18583 ( 84.61%) -0.93034 ( 15.39%) -1.14650 13 93.98 -1.06603 ( 92.58%) -0.86960 ( 7.42%) -1.05146 14 95.59 -1.05611 ( 93.04%) -0.86455 ( 6.96%) -1.04277 15 106.32 -0.99435 ( 95.34%) -0.83306 ( 4.66%) -0.98682 16 122.50 -0.91252 ( 97.30%) -0.79109 ( 2.70%) -0.90924 17 129.53 -0.88043 ( 97.83%) -0.77455 ( 2.17%) -0.87813 18 142.74 -0.82493 ( 98.52%) -0.74579 ( 1.48%) -0.82376 19 149.53 -0.79850 ( 98.77%) -0.73202 ( 1.23%) -0.79768 20 158.53 -0.76543 ( 99.02%) -0.71471 ( 0.98%) -0.76493 21 167.58 -0.73418 ( 99.21%) -0.69826 ( 0.79%) -0.73390 22 176.33 -0.70569 ( 99.36%) -0.68318 ( 0.64%) -0.70555 23 187.90 -0.67036 ( 99.50%) -0.66435 ( 0.50%) -0.67033 24 194.04 -0.65262 ( 99.56%) -0.65483 ( 0.44%) -0.65263 25 198.84 -0.63918 ( 99.60%) -0.64760 ( 0.40%) -0.63921 26 208.39 -0.61351 ( 99.67%) -0.63370 ( 0.33%) -0.61358 27 215.70 -0.59478 ( 99.71%) -0.62348 ( 0.29%) -0.59487 28 227.66 -0.56569 ( 99.77%) -0.60749 ( 0.23%) -0.56578 29 234.10 -0.55077 ( 99.79%) -0.59924 ( 0.21%) -0.55088 30 241.40 -0.53444 ( 99.82%) -0.59013 ( 0.18%) -0.53454 31 252.23 -0.51131 ( 99.85%) -0.57713 ( 0.15%) -0.51141 32 267.71 -0.48029 ( 99.88%) -0.55948 ( 0.12%) -0.48039 33 275.55 -0.46546 ( 99.89%) -0.55094 ( 0.11%) -0.46555 34 290.35 -0.43885 ( 99.91%) -0.53544 ( 0.09%) -0.43893 35 291.61 -0.43667 ( 99.91%) -0.53416 ( 0.09%) -0.43676 36 299.82 -0.42275 ( 99.92%) -0.52593 ( 0.08%) -0.42283 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.390E+17 23549.255 147.778 144.476 ROT 0.406E+08 888.752 2.981 37.796 INT 0.158E+25 24438.007 150.759 182.273 TR 0.199E+29 1481.254 4.968 45.707 TOT 25919.2612 155.7271 227.9795 953.8660 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.413050E-01 0.574545E+00 0.108320E+00 0.466225E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -129.237663422514 Eh :: ::.................................................:: :: total energy -129.703888101466 Eh :: :: zero point energy 0.533240102296 Eh :: :: G(RRHO) w/o ZPVE -0.067015423345 Eh :: :: G(RRHO) contrib. 0.466224678951 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -129.703888101466 Eh | | TOTAL ENTHALPY -129.129343027302 Eh | | TOTAL FREE ENERGY -129.237663422514 Eh | | GRADIENT NORM 0.000445413113 Eh/α | | HOMO-LUMO GAP 0.272044614865 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:19.034 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 14.040 sec * cpu-time: 0 d, 0 h, 2 min, 44.508 sec * ratio c/w: 11.717 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.183 sec * cpu-time: 0 d, 0 h, 0 min, 2.182 sec * ratio c/w: 11.943 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 3.113 sec * cpu-time: 0 d, 0 h, 0 min, 37.198 sec * ratio c/w: 11.949 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 10.422 sec * cpu-time: 0 d, 0 h, 2 min, 2.637 sec * ratio c/w: 11.767 speedup