----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.410 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node320 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 247 : : # atomic orbitals 246 : : # shells 140 : : # 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 -151.1503316 -0.151150E+03 0.679E+00 1.34 0.0 T 2 -150.7378369 0.412495E+00 0.667E+00 0.86 1.0 T 3 -152.7207117 -0.198287E+01 0.308E+00 1.75 1.0 T 4 -152.7225804 -0.186869E-02 0.201E+00 1.81 1.0 T 5 -152.7954638 -0.728834E-01 0.518E-01 1.58 1.0 T 6 -152.7977923 -0.232851E-02 0.478E-01 1.60 1.0 T 7 -152.8001610 -0.236866E-02 0.131E-01 1.60 1.0 T 8 -152.8003547 -0.193741E-03 0.822E-02 1.61 1.0 T 9 -152.8003836 -0.289528E-04 0.469E-02 1.62 1.0 T 10 -152.8004089 -0.252836E-04 0.221E-02 1.61 1.0 T 11 -152.8004096 -0.641855E-06 0.132E-02 1.61 1.0 T 12 -152.8004117 -0.217122E-05 0.434E-03 1.61 2.5 T 13 -152.8004119 -0.129089E-06 0.246E-03 1.61 4.3 T 14 -152.8004120 -0.144154E-06 0.125E-03 1.61 8.5 T 15 -152.8004120 -0.815814E-08 0.449E-04 1.61 23.7 T 16 -152.8004120 -0.247351E-08 0.328E-04 1.61 32.5 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8608822 -23.4258 ... ... ... ... 128 2.0000 -0.4281769 -11.6513 129 2.0000 -0.4239031 -11.5350 130 2.0000 -0.4223573 -11.4929 131 2.0000 -0.4208609 -11.4522 132 2.0000 -0.4164758 -11.3329 133 2.0000 -0.4077029 -11.0942 134 2.0000 -0.3917780 -10.6608 (HOMO) 135 -0.3325307 -9.0486 (LUMO) 136 -0.3295860 -8.9685 137 -0.3281980 -8.9307 138 -0.3121022 -8.4927 139 -0.3115791 -8.4785 ... ... ... 246 1.3515921 36.7787 ------------------------------------------------------------- HL-Gap 0.0592473 Eh 1.6122 eV Fermi-level -0.3621544 Eh -9.8547 eV SCC (total) 0 d, 0 h, 0 min, 0.232 sec SCC setup ... 0 min, 0.003 sec ( 1.342%) Dispersion ... 0 min, 0.003 sec ( 1.318%) classical contributions ... 0 min, 0.000 sec ( 0.122%) integral evaluation ... 0 min, 0.014 sec ( 6.049%) iterations ... 0 min, 0.172 sec ( 74.300%) molecular gradient ... 0 min, 0.038 sec ( 16.264%) printout ... 0 min, 0.001 sec ( 0.580%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.048785297206 Eh :: :: total w/o Gsasa/hb -151.008874103513 Eh :: :: gradient norm 0.079696116948 Eh/a0 :: :: HOMO-LUMO gap 1.612201940229 eV :: ::.................................................:: :: SCC energy -152.800412029074 Eh :: :: -> isotropic ES 0.310051787906 Eh :: :: -> anisotropic ES -0.007833884067 Eh :: :: -> anisotropic XC 0.053185787632 Eh :: :: -> dispersion -0.120554246788 Eh :: :: -> Gsolv -0.093589411504 Eh :: :: -> Gelec -0.053678217812 Eh :: :: -> Gsasa -0.044435073564 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.747916760744 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 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : 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 1.0002636889213722E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010052 0.010080 0.010145 0.010220 0.010228 0.010352 0.010495 0.010541 0.010827 0.011035 0.011078 Highest eigenvalues 2.089272 2.092861 2.098774 2.117981 2.119861 2.121271 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -152.8004120 -0.152800E+03 0.257E-04 1.61 0.0 T 2 -152.8004120 0.371446E-08 0.660E-04 1.61 16.1 T 3 -152.8004120 -0.486978E-08 0.701E-05 1.61 152.1 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.038 sec * total energy : -151.0487853 Eh change -0.1535625E-08 Eh gradient norm : 0.0796996 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3878989 α lambda -0.1551737E-01 maximum displ.: 0.0841661 α in ANC's #57, #18, #33, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -152.8803087 -0.152880E+03 0.204E-01 1.62 0.0 T 2 -152.8793702 0.938552E-03 0.296E-01 1.63 1.0 T 3 -152.8808539 -0.148378E-02 0.104E-01 1.61 1.0 T 4 -152.8808181 0.358829E-04 0.965E-02 1.61 1.0 T 5 -152.8808802 -0.621877E-04 0.171E-02 1.62 1.0 T 6 -152.8808867 -0.646712E-05 0.934E-03 1.61 1.1 T 7 -152.8808884 -0.167010E-05 0.447E-03 1.61 2.4 T 8 -152.8808885 -0.145033E-06 0.155E-03 1.61 6.9 T 9 -152.8808886 -0.244749E-07 0.102E-03 1.61 10.5 T 10 -152.8808886 -0.837576E-08 0.474E-04 1.61 22.5 T 11 -152.8808886 -0.949115E-09 0.240E-04 1.61 44.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.038 sec * total energy : -151.0595449 Eh change -0.1075960E-01 Eh gradient norm : 0.0265369 Eh/α predicted -0.8937081E-02 ( -16.94%) displ. norm : 0.5258835 α lambda -0.6910351E-02 maximum displ.: 0.1590709 α in ANC's #18, #33, #17, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -152.9254173 -0.152925E+03 0.155E-01 1.60 0.0 T 2 -152.9250126 0.404731E-03 0.191E-01 1.61 1.0 T 3 -152.9257533 -0.740676E-03 0.760E-02 1.60 1.0 T 4 -152.9257503 0.297127E-05 0.907E-02 1.60 1.0 T 5 -152.9257806 -0.302858E-04 0.188E-02 1.60 1.0 T 6 -152.9257855 -0.494226E-05 0.773E-03 1.60 1.4 T 7 -152.9257858 -0.289705E-06 0.366E-03 1.60 2.9 T 8 -152.9257860 -0.217049E-06 0.137E-03 1.60 7.8 T 9 -152.9257861 -0.183868E-07 0.106E-03 1.60 10.1 T 10 -152.9257861 -0.689010E-08 0.398E-04 1.60 26.8 T 11 -152.9257861 -0.166742E-08 0.200E-04 1.60 53.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.037 sec * total energy : -151.0634128 Eh change -0.3867914E-02 Eh gradient norm : 0.0183468 Eh/α predicted -0.4410717E-02 ( 14.03%) displ. norm : 0.5787509 α lambda -0.5411669E-02 maximum displ.: 0.1773257 α in ANC's #18, #44, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -152.9451454 -0.152945E+03 0.258E-01 1.55 0.0 T 2 -152.9439686 0.117674E-02 0.346E-01 1.57 1.0 T 3 -152.9457362 -0.176752E-02 0.142E-01 1.54 1.0 T 4 -152.9457954 -0.592812E-04 0.913E-02 1.54 1.0 T 5 -152.9458054 -0.999157E-05 0.321E-02 1.54 1.0 T 6 -152.9458194 -0.139915E-04 0.101E-02 1.54 1.1 T 7 -152.9458200 -0.607175E-06 0.350E-03 1.54 3.0 T 8 -152.9458201 -0.769545E-07 0.128E-03 1.54 8.3 T 9 -152.9458201 -0.128927E-07 0.118E-03 1.54 9.1 T 10 -152.9458201 -0.985668E-08 0.582E-04 1.54 18.3 T 11 -152.9458201 -0.301949E-08 0.302E-04 1.54 35.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.038 sec * total energy : -151.0654185 Eh change -0.2005667E-02 Eh gradient norm : 0.0277700 Eh/α predicted -0.3612162E-02 ( 80.10%) displ. norm : 0.3231440 α lambda -0.2811139E-02 maximum displ.: 0.1212517 α in ANC's #18, #11, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -152.9370355 -0.152937E+03 0.124E-01 1.53 0.0 T 2 -152.9369884 0.471748E-04 0.166E-01 1.53 1.0 T 3 -152.9370899 -0.101509E-03 0.411E-02 1.53 1.0 T 4 -152.9370854 0.451205E-05 0.300E-02 1.53 1.0 T 5 -152.9370926 -0.721556E-05 0.156E-02 1.53 1.0 T 6 -152.9370939 -0.129125E-05 0.291E-03 1.53 3.7 T 7 -152.9370939 -0.231964E-07 0.259E-03 1.53 4.1 T 8 -152.9370939 -0.357029E-07 0.707E-04 1.53 15.1 T 9 -152.9370939 -0.271038E-08 0.461E-04 1.53 23.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.0675732 Eh change -0.2154728E-02 Eh gradient norm : 0.0134323 Eh/α predicted -0.1552343E-02 ( -27.96%) displ. norm : 0.5017340 α lambda -0.2127338E-02 maximum displ.: 0.1883526 α in ANC's #11, #18, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -152.9285924 -0.152929E+03 0.156E-01 1.51 0.0 T 2 -152.9284728 0.119610E-03 0.226E-01 1.51 1.0 T 3 -152.9286857 -0.212889E-03 0.472E-02 1.51 1.0 T 4 -152.9286758 0.994370E-05 0.369E-02 1.51 1.0 T 5 -152.9286873 -0.115502E-04 0.163E-02 1.51 1.0 T 6 -152.9286902 -0.284588E-05 0.367E-03 1.51 2.9 T 7 -152.9286902 -0.770733E-07 0.233E-03 1.51 4.6 T 8 -152.9286903 -0.353355E-07 0.902E-04 1.51 11.8 T 9 -152.9286903 -0.239470E-08 0.754E-04 1.51 14.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.0689693 Eh change -0.1396098E-02 Eh gradient norm : 0.0080332 Eh/α predicted -0.1331453E-02 ( -4.63%) displ. norm : 0.3863535 α lambda -0.8096269E-03 maximum displ.: 0.1583504 α in ANC's #11, #10, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -152.9300543 -0.152930E+03 0.106E-01 1.50 0.0 T 2 -152.9299723 0.820439E-04 0.152E-01 1.50 1.0 T 3 -152.9301083 -0.136027E-03 0.289E-02 1.49 1.0 T 4 -152.9301069 0.136087E-05 0.286E-02 1.49 1.0 T 5 -152.9301101 -0.318241E-05 0.898E-03 1.49 1.2 T 6 -152.9301105 -0.430377E-06 0.403E-03 1.49 2.6 T 7 -152.9301107 -0.151077E-06 0.177E-03 1.49 6.0 T 8 -152.9301107 -0.216475E-07 0.593E-04 1.49 18.0 T 9 -152.9301107 -0.130115E-09 0.534E-04 1.49 20.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.0695871 Eh change -0.6177990E-03 Eh gradient norm : 0.0079532 Eh/α predicted -0.4652407E-03 ( -24.69%) displ. norm : 0.4468232 α lambda -0.7579314E-03 maximum displ.: 0.1911130 α in ANC's #11, #10, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -152.9340518 -0.152934E+03 0.103E-01 1.49 0.0 T 2 -152.9339974 0.544142E-04 0.148E-01 1.48 1.0 T 3 -152.9340922 -0.947743E-04 0.302E-02 1.47 1.0 T 4 -152.9340914 0.776554E-06 0.185E-02 1.47 1.0 T 5 -152.9340934 -0.200985E-05 0.729E-03 1.47 1.5 T 6 -152.9340937 -0.303136E-06 0.216E-03 1.47 4.9 T 7 -152.9340937 -0.710145E-09 0.259E-03 1.47 4.1 T 8 -152.9340937 -0.461499E-07 0.678E-04 1.47 15.7 T 9 -152.9340937 -0.364082E-09 0.610E-04 1.47 17.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.0701477 Eh change -0.5605822E-03 Eh gradient norm : 0.0073144 Eh/α predicted -0.4546276E-03 ( -18.90%) displ. norm : 0.4102963 α lambda -0.5045605E-03 maximum displ.: 0.1892461 α in ANC's #11, #10, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -152.9380358 -0.152938E+03 0.832E-02 1.47 0.0 T 2 -152.9379937 0.421639E-04 0.115E-01 1.46 1.0 T 3 -152.9380657 -0.720405E-04 0.276E-02 1.46 1.0 T 4 -152.9380643 0.139692E-05 0.164E-02 1.45 1.0 T 5 -152.9380669 -0.263772E-05 0.865E-03 1.45 1.2 T 6 -152.9380672 -0.245609E-06 0.189E-03 1.45 5.6 T 7 -152.9380672 0.546581E-08 0.182E-03 1.45 5.9 T 8 -152.9380672 -0.300671E-07 0.774E-04 1.45 13.8 T 9 -152.9380672 -0.549142E-08 0.510E-04 1.45 20.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.0705159 Eh change -0.3681977E-03 Eh gradient norm : 0.0056749 Eh/α predicted -0.2947519E-03 ( -19.95%) displ. norm : 0.3652274 α lambda -0.3495841E-03 maximum displ.: 0.1643989 α in ANC's #11, #10, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -152.9393061 -0.152939E+03 0.665E-02 1.45 0.0 T 2 -152.9392947 0.113858E-04 0.806E-02 1.44 1.0 T 3 -152.9393191 -0.244311E-04 0.286E-02 1.44 1.0 T 4 -152.9393191 0.337095E-07 0.155E-02 1.44 1.0 T 5 -152.9393203 -0.123637E-05 0.624E-03 1.44 1.7 T 6 -152.9393206 -0.252982E-06 0.197E-03 1.44 5.4 T 7 -152.9393206 -0.436038E-07 0.135E-03 1.44 7.9 T 8 -152.9393206 -0.758962E-08 0.487E-04 1.44 21.9 T 9 -152.9393206 -0.186532E-09 0.379E-04 1.44 28.1 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.038 sec * total energy : -151.0707719 Eh change -0.2560087E-03 Eh gradient norm : 0.0050043 Eh/α predicted -0.1981096E-03 ( -22.62%) displ. norm : 0.3419934 α lambda -0.2694144E-03 maximum displ.: 0.1504276 α in ANC's #11, #10, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -152.9386419 -0.152939E+03 0.579E-02 1.43 0.0 T 2 -152.9386352 0.664632E-05 0.638E-02 1.43 1.0 T 3 -152.9386512 -0.159362E-04 0.276E-02 1.43 1.0 T 4 -152.9386519 -0.697098E-06 0.866E-03 1.42 1.2 T 5 -152.9386527 -0.896169E-06 0.425E-03 1.42 2.5 T 6 -152.9386529 -0.109240E-06 0.120E-03 1.42 8.9 T 7 -152.9386529 -0.116785E-07 0.975E-04 1.42 10.9 T 8 -152.9386529 -0.439130E-08 0.529E-04 1.42 20.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0709619 Eh change -0.1899650E-03 Eh gradient norm : 0.0050014 Eh/α predicted -0.1504630E-03 ( -20.79%) displ. norm : 0.2870190 α lambda -0.1805700E-03 maximum displ.: 0.1200911 α in ANC's #7, #10, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -152.9376229 -0.152938E+03 0.493E-02 1.42 0.0 T 2 -152.9376206 0.228021E-05 0.458E-02 1.42 1.0 T 3 -152.9376258 -0.518499E-05 0.288E-02 1.42 1.0 T 4 -152.9376272 -0.141615E-05 0.146E-02 1.41 1.0 T 5 -152.9376280 -0.760750E-06 0.366E-03 1.41 2.9 T 6 -152.9376281 -0.896060E-07 0.137E-03 1.41 7.8 T 7 -152.9376281 -0.228121E-07 0.816E-04 1.41 13.1 T 8 -152.9376281 -0.484297E-08 0.273E-04 1.41 39.1 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0710867 Eh change -0.1248543E-03 Eh gradient norm : 0.0033106 Eh/α predicted -0.9772421E-04 ( -21.73%) displ. norm : 0.2368743 α lambda -0.1330380E-03 maximum displ.: 0.1084800 α in ANC's #7, #2, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -152.9365636 -0.152937E+03 0.411E-02 1.41 0.0 T 2 -152.9365633 0.296499E-06 0.336E-02 1.41 1.0 T 3 -152.9365641 -0.873918E-06 0.288E-02 1.41 1.0 T 4 -152.9365659 -0.173423E-05 0.958E-03 1.41 1.1 T 5 -152.9365664 -0.567912E-06 0.385E-03 1.41 2.8 T 6 -152.9365665 -0.897115E-07 0.979E-04 1.41 10.9 T 7 -152.9365665 -0.769137E-08 0.681E-04 1.41 15.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0711858 Eh change -0.9910032E-04 Eh gradient norm : 0.0045000 Eh/α predicted -0.7025156E-04 ( -29.11%) displ. norm : 0.2593976 α lambda -0.1447600E-03 maximum displ.: 0.1238744 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -152.9363021 -0.152936E+03 0.489E-02 1.41 0.0 T 2 -152.9363013 0.827630E-06 0.403E-02 1.40 1.0 T 3 -152.9363024 -0.114170E-05 0.355E-02 1.41 1.0 T 4 -152.9363056 -0.311431E-05 0.181E-02 1.41 1.0 T 5 -152.9363066 -0.996159E-06 0.474E-03 1.41 2.3 T 6 -152.9363067 -0.175643E-06 0.128E-03 1.41 8.3 T 7 -152.9363067 -0.134013E-07 0.822E-04 1.41 13.0 T 8 -152.9363067 -0.324201E-08 0.229E-04 1.41 46.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0712971 Eh change -0.1112608E-03 Eh gradient norm : 0.0030256 Eh/α predicted -0.7725052E-04 ( -30.57%) displ. norm : 0.2954356 α lambda -0.1443396E-03 maximum displ.: 0.1423734 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -152.9363315 -0.152936E+03 0.571E-02 1.40 0.0 T 2 -152.9363303 0.122424E-05 0.530E-02 1.40 1.0 T 3 -152.9363350 -0.470572E-05 0.349E-02 1.40 1.0 T 4 -152.9363356 -0.580233E-06 0.204E-02 1.40 1.0 T 5 -152.9363369 -0.129346E-05 0.601E-03 1.40 1.8 T 6 -152.9363372 -0.305002E-06 0.105E-03 1.40 10.1 T 7 -152.9363372 -0.841268E-08 0.823E-04 1.40 13.0 T 8 -152.9363372 -0.490738E-08 0.271E-04 1.40 39.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0714070 Eh change -0.1099210E-03 Eh gradient norm : 0.0026908 Eh/α predicted -0.7847138E-04 ( -28.61%) displ. norm : 0.2966044 α lambda -0.1211570E-03 maximum displ.: 0.1434590 α in ANC's #7, #2, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -152.9368978 -0.152937E+03 0.523E-02 1.40 0.0 T 2 -152.9368963 0.153266E-05 0.513E-02 1.40 1.0 T 3 -152.9369013 -0.505759E-05 0.315E-02 1.40 1.0 T 4 -152.9369019 -0.543788E-06 0.191E-02 1.40 1.0 T 5 -152.9369027 -0.807087E-06 0.658E-03 1.40 1.6 T 6 -152.9369030 -0.341649E-06 0.113E-03 1.40 9.4 T 7 -152.9369030 -0.108833E-07 0.769E-04 1.40 13.9 T 8 -152.9369031 -0.524378E-08 0.254E-04 1.40 41.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0715007 Eh change -0.9366676E-04 Eh gradient norm : 0.0035003 Eh/α predicted -0.6590922E-04 ( -29.63%) displ. norm : 0.2919299 α lambda -0.1041806E-03 maximum displ.: 0.1435706 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -152.9378682 -0.152938E+03 0.458E-02 1.40 0.0 T 2 -152.9378665 0.170866E-05 0.432E-02 1.39 1.0 T 3 -152.9378700 -0.352419E-05 0.262E-02 1.39 1.0 T 4 -152.9378705 -0.510180E-06 0.110E-02 1.39 1.0 T 5 -152.9378710 -0.488811E-06 0.365E-03 1.39 2.9 T 6 -152.9378711 -0.101825E-06 0.102E-03 1.39 10.5 T 7 -152.9378711 -0.687800E-08 0.667E-04 1.39 16.0 T 8 -152.9378711 -0.315734E-08 0.211E-04 1.39 50.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0715821 Eh change -0.8144786E-04 Eh gradient norm : 0.0029420 Eh/α predicted -0.5653116E-04 ( -30.59%) displ. norm : 0.2797596 α lambda -0.9388882E-04 maximum displ.: 0.1423965 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -152.9385202 -0.152939E+03 0.386E-02 1.39 0.0 T 2 -152.9385196 0.585398E-06 0.303E-02 1.39 1.0 T 3 -152.9385200 -0.400467E-06 0.251E-02 1.39 1.0 T 4 -152.9385213 -0.133658E-05 0.686E-03 1.39 1.6 T 5 -152.9385216 -0.261095E-06 0.195E-03 1.39 5.5 T 6 -152.9385216 -0.264728E-07 0.832E-04 1.39 12.8 T 7 -152.9385216 -0.560280E-08 0.584E-04 1.39 18.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0716572 Eh change -0.7508594E-04 Eh gradient norm : 0.0034390 Eh/α predicted -0.5062063E-04 ( -32.58%) displ. norm : 0.2968177 α lambda -0.9812361E-04 maximum displ.: 0.1550201 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -152.9390865 -0.152939E+03 0.406E-02 1.39 0.0 T 2 -152.9390849 0.154001E-05 0.320E-02 1.39 1.0 T 3 -152.9390860 -0.102226E-05 0.236E-02 1.38 1.0 T 4 -152.9390874 -0.140582E-05 0.135E-02 1.39 1.0 T 5 -152.9390886 -0.127824E-05 0.178E-03 1.39 6.0 T 6 -152.9390887 -0.575592E-07 0.993E-04 1.39 10.7 T 7 -152.9390887 -0.473869E-08 0.519E-04 1.39 20.5 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.0717374 Eh change -0.8017970E-04 Eh gradient norm : 0.0022804 Eh/α predicted -0.5338526E-04 ( -33.42%) displ. norm : 0.3502073 α lambda -0.1106832E-03 maximum displ.: 0.1863195 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -152.9388579 -0.152939E+03 0.499E-02 1.38 0.0 T 2 -152.9388563 0.168071E-05 0.406E-02 1.38 1.0 T 3 -152.9388582 -0.190753E-05 0.302E-02 1.38 1.0 T 4 -152.9388597 -0.152794E-05 0.201E-02 1.38 1.0 T 5 -152.9388611 -0.138275E-05 0.287E-03 1.38 3.7 T 6 -152.9388612 -0.796530E-07 0.114E-03 1.38 9.3 T 7 -152.9388612 -0.906454E-08 0.708E-04 1.38 15.0 T 8 -152.9388612 -0.176021E-08 0.260E-04 1.38 41.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0718273 Eh change -0.8990999E-04 Eh gradient norm : 0.0025365 Eh/α predicted -0.6213060E-04 ( -30.90%) displ. norm : 0.4108121 α lambda -0.1156461E-03 maximum displ.: 0.2203003 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.5464341 α energy gain -0.2304199E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9850868383115614E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010045 0.010113 0.010190 0.010222 0.010399 0.010418 0.010562 0.010622 0.010921 0.011227 0.011277 Highest eigenvalues 2.158937 2.159783 2.171100 2.189383 2.189678 2.191619 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -152.9385325 -0.152939E+03 0.598E-02 1.38 0.0 T 2 -152.9385293 0.311902E-05 0.526E-02 1.38 1.0 T 3 -152.9385339 -0.453283E-05 0.351E-02 1.38 1.0 T 4 -152.9385350 -0.113589E-05 0.243E-02 1.38 1.0 T 5 -152.9385367 -0.171730E-05 0.307E-03 1.38 3.5 T 6 -152.9385368 -0.840711E-07 0.153E-03 1.38 7.0 T 7 -152.9385368 -0.190154E-07 0.794E-04 1.38 13.4 T 8 -152.9385368 -0.256296E-08 0.311E-04 1.38 34.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0719173 Eh change -0.8997359E-04 Eh gradient norm : 0.0028468 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0398964 α lambda -0.2900245E-04 maximum displ.: 0.0135133 α in ANC's #17, #2, #18, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -152.9391780 -0.152939E+03 0.882E-03 1.38 0.0 T 2 -152.9391781 -0.155538E-06 0.659E-03 1.38 1.6 T 3 -152.9391781 0.119580E-07 0.659E-03 1.38 1.6 T 4 -152.9391782 -0.141623E-06 0.323E-03 1.38 3.3 T 5 -152.9391783 -0.725904E-07 0.918E-04 1.38 11.6 T 6 -152.9391783 -0.111360E-07 0.275E-04 1.38 38.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.038 sec * total energy : -151.0719444 Eh change -0.2711341E-04 Eh gradient norm : 0.0013138 Eh/α predicted -0.1690943E-04 ( -37.63%) displ. norm : 0.1697553 α lambda -0.5860915E-04 maximum displ.: 0.0630955 α in ANC's #2, #17, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -152.9398801 -0.152940E+03 0.326E-02 1.38 0.0 T 2 -152.9398812 -0.116783E-05 0.263E-02 1.38 1.0 T 3 -152.9398819 -0.689408E-06 0.213E-02 1.38 1.0 T 4 -152.9398821 -0.134591E-06 0.114E-02 1.38 1.0 T 5 -152.9398829 -0.839521E-06 0.305E-03 1.38 3.5 T 6 -152.9398830 -0.693810E-07 0.660E-04 1.38 16.2 T 7 -152.9398830 -0.165761E-08 0.645E-04 1.38 16.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0719821 Eh change -0.3772762E-04 Eh gradient norm : 0.0031538 Eh/α predicted -0.2968058E-04 ( -21.33%) displ. norm : 0.0340287 α lambda -0.1800557E-04 maximum displ.: 0.0171607 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -152.9393821 -0.152939E+03 0.717E-03 1.38 0.0 T 2 -152.9393822 -0.346663E-07 0.676E-03 1.38 1.6 T 3 -152.9393823 -0.135040E-06 0.383E-03 1.38 2.8 T 4 -152.9393823 -0.726769E-08 0.116E-03 1.38 9.2 T 5 -152.9393823 -0.241168E-07 0.772E-04 1.38 13.8 T 6 -152.9393823 -0.293846E-08 0.258E-04 1.38 41.2 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.038 sec * total energy : -151.0719975 Eh change -0.1537859E-04 Eh gradient norm : 0.0020274 Eh/α predicted -0.9015548E-05 ( -41.38%) displ. norm : 0.1298556 α lambda -0.4965789E-04 maximum displ.: 0.0649761 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -152.9382137 -0.152938E+03 0.269E-02 1.38 0.0 T 2 -152.9382140 -0.302520E-06 0.270E-02 1.38 1.0 T 3 -152.9382157 -0.169329E-05 0.143E-02 1.38 1.0 T 4 -152.9382157 0.432981E-07 0.866E-03 1.38 1.2 T 5 -152.9382160 -0.289228E-06 0.303E-03 1.38 3.5 T 6 -152.9382160 -0.601120E-07 0.899E-04 1.38 11.9 T 7 -152.9382160 -0.946923E-08 0.441E-04 1.38 24.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0720306 Eh change -0.3315324E-04 Eh gradient norm : 0.0016352 Eh/α predicted -0.2524801E-04 ( -23.84%) displ. norm : 0.1898718 α lambda -0.2500135E-04 maximum displ.: 0.0990869 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -152.9375596 -0.152938E+03 0.360E-02 1.38 0.0 T 2 -152.9375596 -0.466646E-07 0.309E-02 1.38 1.0 T 3 -152.9375608 -0.120053E-05 0.207E-02 1.38 1.0 T 4 -152.9375612 -0.402212E-06 0.613E-03 1.38 1.7 T 5 -152.9375615 -0.252293E-06 0.231E-03 1.38 4.6 T 6 -152.9375615 -0.223564E-07 0.744E-04 1.38 14.3 T 7 -152.9375615 -0.620545E-08 0.523E-04 1.38 20.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.0720534 Eh change -0.2276977E-04 Eh gradient norm : 0.0030947 Eh/α predicted -0.1271419E-04 ( -44.16%) displ. norm : 0.1539761 α lambda -0.3453588E-04 maximum displ.: 0.0805268 α in ANC's #2, #1, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -152.9375954 -0.152938E+03 0.310E-02 1.38 0.0 T 2 -152.9375929 0.253929E-05 0.335E-02 1.38 1.0 T 3 -152.9375969 -0.400369E-05 0.189E-02 1.38 1.0 T 4 -152.9375973 -0.370808E-06 0.129E-02 1.38 1.0 T 5 -152.9375977 -0.404660E-06 0.339E-03 1.38 3.1 T 6 -152.9375978 -0.100488E-06 0.509E-04 1.38 20.9 T 7 -152.9375978 -0.153844E-08 0.431E-04 1.38 24.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0720752 Eh change -0.2179691E-04 Eh gradient norm : 0.0028478 Eh/α predicted -0.1767885E-04 ( -18.89%) displ. norm : 0.1474104 α lambda -0.3643996E-04 maximum displ.: 0.0820217 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -152.9385645 -0.152939E+03 0.259E-02 1.38 0.0 T 2 -152.9385643 0.180371E-06 0.179E-02 1.38 1.0 T 3 -152.9385617 0.262427E-05 0.235E-02 1.38 1.0 T 4 -152.9385650 -0.331136E-05 0.810E-03 1.38 1.3 T 5 -152.9385653 -0.309010E-06 0.133E-03 1.38 8.0 T 6 -152.9385653 -0.239116E-07 0.419E-04 1.38 25.4 T 7 -152.9385653 -0.124044E-08 0.368E-04 1.38 28.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0721051 Eh change -0.2985738E-04 Eh gradient norm : 0.0012794 Eh/α predicted -0.1861751E-04 ( -37.65%) displ. norm : 0.2966495 α lambda -0.4385880E-04 maximum displ.: 0.1681313 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -152.9401054 -0.152940E+03 0.489E-02 1.37 0.0 T 2 -152.9401064 -0.987247E-06 0.291E-02 1.37 1.0 T 3 -152.9400837 0.226595E-04 0.289E-02 1.37 1.0 T 4 -152.9401072 -0.234556E-04 0.129E-02 1.37 1.0 T 5 -152.9401081 -0.940860E-06 0.296E-03 1.37 3.6 T 6 -152.9401083 -0.108805E-06 0.770E-04 1.37 13.8 T 7 -152.9401083 -0.390764E-08 0.667E-04 1.37 16.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0721491 Eh change -0.4400228E-04 Eh gradient norm : 0.0023782 Eh/α predicted -0.2278954E-04 ( -48.21%) displ. norm : 0.1519710 α lambda -0.2633469E-04 maximum displ.: 0.0864489 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -152.9400371 -0.152940E+03 0.227E-02 1.37 0.0 T 2 -152.9400373 -0.121098E-06 0.142E-02 1.37 1.0 T 3 -152.9400361 0.120606E-05 0.158E-02 1.37 1.0 T 4 -152.9400374 -0.135109E-05 0.340E-03 1.37 3.1 T 5 -152.9400375 -0.977183E-07 0.117E-03 1.37 9.1 T 6 -152.9400375 -0.907306E-08 0.318E-04 1.37 33.5 T 7 -152.9400375 -0.121449E-08 0.254E-04 1.37 41.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0721731 Eh change -0.2400228E-04 Eh gradient norm : 0.0021632 Eh/α predicted -0.1347257E-04 ( -43.87%) displ. norm : 0.2569563 α lambda -0.5334284E-04 maximum displ.: 0.1443490 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -152.9399195 -0.152940E+03 0.354E-02 1.37 0.0 T 2 -152.9399195 -0.195972E-07 0.250E-02 1.37 1.0 T 3 -152.9399184 0.107191E-05 0.270E-02 1.37 1.0 T 4 -152.9399201 -0.172100E-05 0.634E-03 1.37 1.7 T 5 -152.9399205 -0.310652E-06 0.172E-03 1.37 6.2 T 6 -152.9399205 -0.299406E-07 0.567E-04 1.37 18.8 T 7 -152.9399205 -0.282395E-08 0.448E-04 1.37 23.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0722183 Eh change -0.4522843E-04 Eh gradient norm : 0.0014290 Eh/α predicted -0.2843653E-04 ( -37.13%) displ. norm : 0.5232504 α lambda -0.6046246E-04 maximum displ.: 0.2942827 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -152.9385392 -0.152939E+03 0.684E-02 1.36 0.0 T 2 -152.9385387 0.536234E-06 0.487E-02 1.36 1.0 T 3 -152.9385331 0.562577E-05 0.542E-02 1.36 1.0 T 4 -152.9385417 -0.864064E-05 0.140E-02 1.36 1.0 T 5 -152.9385430 -0.129056E-05 0.363E-03 1.36 2.9 T 6 -152.9385431 -0.132849E-06 0.121E-03 1.36 8.8 T 7 -152.9385431 -0.118443E-07 0.847E-04 1.36 12.6 T 8 -152.9385432 -0.283831E-08 0.269E-04 1.36 39.7 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0722806 Eh change -0.6227322E-04 Eh gradient norm : 0.0018079 Eh/α predicted -0.3391218E-04 ( -45.54%) displ. norm : 0.3133821 α lambda -0.3208987E-04 maximum displ.: 0.1791204 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -152.9387967 -0.152939E+03 0.368E-02 1.36 0.0 T 2 -152.9387966 0.121203E-06 0.254E-02 1.36 1.0 T 3 -152.9387940 0.252507E-05 0.295E-02 1.36 1.0 T 4 -152.9387975 -0.347113E-05 0.680E-03 1.36 1.6 T 5 -152.9387979 -0.342925E-06 0.219E-03 1.36 4.9 T 6 -152.9387979 -0.392686E-07 0.699E-04 1.36 15.2 T 7 -152.9387979 -0.363229E-08 0.454E-04 1.36 23.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0723217 Eh change -0.4114586E-04 Eh gradient norm : 0.0017598 Eh/α predicted -0.1674571E-04 ( -59.30%) displ. norm : 0.4545431 α lambda -0.5622277E-04 maximum displ.: 0.2587989 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -152.9391162 -0.152939E+03 0.505E-02 1.36 0.0 T 2 -152.9391162 -0.429586E-07 0.355E-02 1.35 1.0 T 3 -152.9391133 0.293744E-05 0.388E-02 1.36 1.0 T 4 -152.9391179 -0.461262E-05 0.959E-03 1.35 1.1 T 5 -152.9391186 -0.721896E-06 0.329E-03 1.36 3.2 T 6 -152.9391187 -0.822842E-07 0.110E-03 1.35 9.7 T 7 -152.9391187 -0.850483E-08 0.648E-04 1.35 16.5 T 8 -152.9391187 -0.201868E-08 0.246E-04 1.35 43.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0723870 Eh change -0.6532006E-04 Eh gradient norm : 0.0015623 Eh/α predicted -0.3069468E-04 ( -53.01%) displ. norm : 0.5330008 α lambda -0.5602990E-04 maximum displ.: 0.3046303 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -152.9386166 -0.152939E+03 0.572E-02 1.35 0.0 T 2 -152.9386168 -0.236163E-06 0.417E-02 1.35 1.0 T 3 -152.9386153 0.148652E-05 0.423E-02 1.35 1.0 T 4 -152.9386188 -0.348255E-05 0.101E-02 1.35 1.1 T 5 -152.9386197 -0.950284E-06 0.337E-03 1.35 3.2 T 6 -152.9386198 -0.101580E-06 0.122E-03 1.35 8.7 T 7 -152.9386198 -0.872802E-08 0.788E-04 1.35 13.5 T 8 -152.9386198 -0.309203E-08 0.261E-04 1.35 40.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.038 sec * total energy : -151.0724433 Eh change -0.5631245E-04 Eh gradient norm : 0.0017658 Eh/α predicted -0.3155676E-04 ( -43.96%) displ. norm : 0.4253291 α lambda -0.3695951E-04 maximum displ.: 0.2447796 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -152.9390562 -0.152939E+03 0.440E-02 1.35 0.0 T 2 -152.9390557 0.507685E-06 0.351E-02 1.35 1.0 T 3 -152.9390566 -0.889850E-06 0.293E-02 1.35 1.0 T 4 -152.9390581 -0.152790E-05 0.745E-03 1.35 1.4 T 5 -152.9390587 -0.623458E-06 0.233E-03 1.35 4.6 T 6 -152.9390588 -0.547372E-07 0.927E-04 1.35 11.5 T 7 -152.9390588 -0.582645E-08 0.703E-04 1.35 15.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0724844 Eh change -0.4101555E-04 Eh gradient norm : 0.0011107 Eh/α predicted -0.1996609E-04 ( -51.32%) displ. norm : 0.3989226 α lambda -0.3088977E-04 maximum displ.: 0.2304631 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -152.9396390 -0.152940E+03 0.429E-02 1.34 0.0 T 2 -152.9396365 0.247020E-05 0.391E-02 1.34 1.0 T 3 -152.9396407 -0.425723E-05 0.240E-02 1.34 1.0 T 4 -152.9396417 -0.952924E-06 0.739E-03 1.34 1.4 T 5 -152.9396422 -0.548786E-06 0.174E-03 1.34 6.1 T 6 -152.9396423 -0.392025E-07 0.571E-04 1.34 18.7 T 7 -152.9396423 -0.133457E-08 0.480E-04 1.34 22.2 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.038 sec * total energy : -151.0725170 Eh change -0.3264311E-04 Eh gradient norm : 0.0012347 Eh/α predicted -0.1653824E-04 ( -49.34%) displ. norm : 0.2639710 α lambda -0.2118799E-04 maximum displ.: 0.1517450 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -152.9402847 -0.152940E+03 0.318E-02 1.34 0.0 T 2 -152.9402821 0.268275E-05 0.298E-02 1.34 1.0 T 3 -152.9402863 -0.426543E-05 0.164E-02 1.34 1.0 T 4 -152.9402867 -0.340734E-06 0.108E-02 1.34 1.0 T 5 -152.9402875 -0.856306E-06 0.246E-03 1.34 4.3 T 6 -152.9402876 -0.486970E-07 0.891E-04 1.34 12.0 T 7 -152.9402876 -0.641401E-08 0.446E-04 1.34 23.9 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0725393 Eh change -0.2233282E-04 Eh gradient norm : 0.0009713 Eh/α predicted -0.1092337E-04 ( -51.09%) displ. norm : 0.2885177 α lambda -0.1971090E-04 maximum displ.: 0.1642538 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -152.9406399 -0.152941E+03 0.347E-02 1.34 0.0 T 2 -152.9406370 0.282701E-05 0.291E-02 1.34 1.0 T 3 -152.9406400 -0.293691E-05 0.200E-02 1.34 1.0 T 4 -152.9406417 -0.167561E-05 0.129E-02 1.34 1.0 T 5 -152.9406427 -0.103671E-05 0.254E-03 1.34 4.2 T 6 -152.9406427 -0.600781E-07 0.869E-04 1.34 12.3 T 7 -152.9406428 -0.880723E-08 0.493E-04 1.34 21.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0725586 Eh change -0.1924226E-04 Eh gradient norm : 0.0010487 Eh/α predicted -0.1022380E-04 ( -46.87%) displ. norm : 0.2220948 α lambda -0.1395326E-04 maximum displ.: 0.1237222 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -152.9402363 -0.152940E+03 0.243E-02 1.34 0.0 T 2 -152.9402361 0.218676E-06 0.156E-02 1.34 1.0 T 3 -152.9402316 0.447333E-05 0.172E-02 1.33 1.0 T 4 -152.9402368 -0.513703E-05 0.772E-03 1.34 1.4 T 5 -152.9402371 -0.358155E-06 0.152E-03 1.34 7.0 T 6 -152.9402371 -0.207056E-07 0.574E-04 1.34 18.6 T 7 -152.9402371 -0.305474E-08 0.367E-04 1.34 29.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0725733 Eh change -0.1476995E-04 Eh gradient norm : 0.0009243 Eh/α predicted -0.7133218E-05 ( -51.70%) displ. norm : 0.2386315 α lambda -0.2046180E-04 maximum displ.: 0.1170151 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -152.9410055 -0.152941E+03 0.315E-02 1.33 0.0 T 2 -152.9410056 -0.847483E-07 0.222E-02 1.33 1.0 T 3 -152.9410045 0.103737E-05 0.245E-02 1.33 1.0 T 4 -152.9410061 -0.159781E-05 0.665E-03 1.33 1.6 T 5 -152.9410064 -0.267885E-06 0.168E-03 1.33 6.4 T 6 -152.9410064 -0.234630E-07 0.705E-04 1.33 15.1 T 7 -152.9410064 -0.161847E-08 0.445E-04 1.33 24.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0725962 Eh change -0.2283833E-04 Eh gradient norm : 0.0013584 Eh/α predicted -0.1049381E-04 ( -54.05%) displ. norm : 0.3160722 α lambda -0.2563087E-04 maximum displ.: 0.1484561 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -152.9394985 -0.152939E+03 0.460E-02 1.33 0.0 T 2 -152.9394969 0.154563E-05 0.403E-02 1.33 1.0 T 3 -152.9394993 -0.238353E-05 0.271E-02 1.33 1.0 T 4 -152.9395003 -0.944087E-06 0.889E-03 1.33 1.2 T 5 -152.9395008 -0.512357E-06 0.232E-03 1.33 4.6 T 6 -152.9395008 -0.509268E-07 0.953E-04 1.33 11.2 T 7 -152.9395008 -0.346478E-08 0.623E-04 1.33 17.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0726193 Eh change -0.2311192E-04 Eh gradient norm : 0.0012656 Eh/α predicted -0.1338838E-04 ( -42.07%) displ. norm : 0.1429678 α lambda -0.1557801E-04 maximum displ.: 0.0547628 α in ANC's #5, #10, #15, ... * RMSD in coord.: 0.5410983 α energy gain -0.7920090E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9872938039346406E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010054 0.010120 0.010198 0.010341 0.010397 0.010462 0.010557 0.010616 0.010899 0.011260 0.011334 Highest eigenvalues 2.158710 2.159862 2.175215 2.190457 2.191813 2.191890 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -152.9404973 -0.152940E+03 0.298E-02 1.33 0.0 T 2 -152.9404956 0.170020E-05 0.250E-02 1.33 1.0 T 3 -152.9404971 -0.156342E-05 0.171E-02 1.33 1.0 T 4 -152.9404981 -0.984371E-06 0.101E-02 1.33 1.1 T 5 -152.9404987 -0.599202E-06 0.195E-03 1.33 5.5 T 6 -152.9404988 -0.260885E-07 0.860E-04 1.33 12.4 T 7 -152.9404988 -0.389414E-08 0.424E-04 1.33 25.2 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0726343 Eh change -0.1496984E-04 Eh gradient norm : 0.0013321 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0266450 α lambda -0.5581934E-05 maximum displ.: 0.0108522 α in ANC's #10, #17, #25, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -152.9400579 -0.152940E+03 0.654E-03 1.33 0.0 T 2 -152.9400580 -0.671777E-07 0.423E-03 1.33 2.5 T 3 -152.9400580 0.152795E-07 0.397E-03 1.33 2.7 T 4 -152.9400580 -0.312828E-07 0.113E-03 1.33 9.4 T 5 -152.9400580 -0.149526E-07 0.332E-04 1.33 32.1 T 6 -152.9400580 -0.834916E-09 0.143E-04 1.33 74.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.038 sec * total energy : -151.0726416 Eh change -0.7294904E-05 Eh gradient norm : 0.0005758 Eh/α predicted -0.3598058E-05 ( -50.68%) displ. norm : 0.0547577 α lambda -0.8097497E-05 maximum displ.: 0.0239406 α in ANC's #10, #17, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -152.9398520 -0.152940E+03 0.123E-02 1.33 0.0 T 2 -152.9398521 -0.534782E-07 0.816E-03 1.33 1.3 T 3 -152.9398517 0.354687E-06 0.921E-03 1.33 1.2 T 4 -152.9398522 -0.460261E-06 0.456E-03 1.33 2.3 T 5 -152.9398523 -0.794367E-07 0.991E-04 1.33 10.8 T 6 -152.9398523 -0.832307E-08 0.248E-04 1.33 43.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.038 sec * total energy : -151.0726482 Eh change -0.6598335E-05 Eh gradient norm : 0.0011304 Eh/α predicted -0.4056256E-05 ( -38.53%) displ. norm : 0.0435853 α lambda -0.4594641E-05 maximum displ.: 0.0199133 α in ANC's #10, #1, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -152.9401327 -0.152940E+03 0.110E-02 1.33 0.0 T 2 -152.9401324 0.325866E-06 0.127E-02 1.33 1.0 T 3 -152.9401331 -0.711419E-06 0.663E-03 1.33 1.6 T 4 -152.9401331 -0.538889E-07 0.334E-03 1.33 3.2 T 5 -152.9401332 -0.556043E-07 0.129E-03 1.33 8.3 T 6 -152.9401332 -0.112152E-07 0.183E-04 1.33 58.3 T 7 -152.9401332 -0.710543E-11 0.127E-04 1.33 83.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.038 sec * total energy : -151.0726486 Eh change -0.4411244E-06 Eh gradient norm : 0.0009046 Eh/α predicted -0.2299700E-05 ( 421.33%) displ. norm : 0.0256582 α lambda -0.5519691E-05 maximum displ.: 0.0117840 α in ANC's #10, #1, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 46 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0238633 Eh -14.9744 kcal/mol total RMSD : 0.9351572 a0 0.4949 Å total power (kW/mol): -1.3620239 (step) -9.6894 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.466 sec optimizer setup ... 0 min, 0.001 sec ( 0.019%) model hessian ... 0 min, 0.312 sec ( 4.828%) ANC generation ... 0 min, 0.023 sec ( 0.349%) coordinate transformation ... 0 min, 0.003 sec ( 0.047%) single point calculation ... 0 min, 6.073 sec ( 93.918%) optimization log ... 0 min, 0.021 sec ( 0.324%) hessian update ... 0 min, 0.003 sec ( 0.046%) rational function ... 0 min, 0.017 sec ( 0.262%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -3.38691056535030 2.08007361279646 4.67320339020463 Mo -4.18437476841866 2.98291001893345 6.15475010823042 N -4.56880236406124 1.81330287684701 7.62613580992370 C -3.54598867679465 1.36102489598438 8.55887095375157 C -2.22394934996226 1.28580045984582 7.79433792949464 N -2.13331205511020 2.50229549099002 6.97658610643718 C -1.28068692988506 2.30367548111096 5.79896780757065 C -2.05551940829092 1.51348320712717 4.74838083834418 C -1.62012203994728 3.60427824431790 7.80280628433707 C -2.17504910817105 4.90861587427131 7.25265880864341 N -3.55102677970216 4.65504036646239 6.86824011167711 H -1.53270114400636 1.59562925304952 3.78444459690565 H -2.10309530315718 0.44548107669358 5.01526931000813 H -1.04301209796115 3.28801203056147 5.37801816709704 H -0.34434509081154 1.79469756555704 6.06459274637366 H -2.11843987876866 5.69192623116954 8.02174761872711 H -1.59370611361796 5.25675721474246 6.38123035123693 H -1.98942213784385 3.47846291854405 8.82393256301764 H -0.52360590731691 3.60757364063995 7.82694002346070 H -3.78502463730193 0.37429474471980 8.96881140878675 H -3.48093708018539 2.06509345674575 9.40266051798195 H -2.26066000427261 0.41348868131472 7.13856210451484 H -1.36277702500776 1.18895012200469 8.46728937900087 C -2.37666103218755 -4.59720780338293 1.89731336021233 C -2.41286069334503 -3.12754171958224 2.17802446876411 O -1.41229154966072 -2.46666369050466 2.37221175454064 C -3.76498853934194 -2.49583177454524 2.25338935519456 C -4.93058858252265 -3.12568895125491 1.81936148163847 C -6.15435848009781 -2.50255984312808 1.97906647568187 C -6.21345038745888 -1.26599224701577 2.59465394702456 F -7.42042335156296 -0.69368141497784 2.76022149091503 C -5.06366823756749 -0.58648582891700 3.00848462334104 C -5.17147369830975 0.71782566835465 3.70209983915935 O -6.07953869866743 0.94989994087005 4.47141320434562 C -4.08644077818855 1.76482041894431 3.44153228164821 C -3.84388326839085 -1.22524881256775 2.81461258884796 C -3.66735795544832 9.69125861335965 -0.10002003068147 C -3.46370521038650 8.44611972345118 0.70997257786629 O -2.88035890106337 7.47443349906932 0.27711712102874 C -4.01370850452837 8.44043280482445 2.10256670372426 C -4.68658733789771 9.52432238188861 2.66931430644815 C -5.17111340886762 9.44319729350565 3.96270520507360 C -4.97504632949041 8.28998810611112 4.70046462814449 F -5.47548965005972 8.24784701631501 5.94839001518072 C -4.30116181057499 7.18348251027463 4.17259509796122 C -4.04741544345069 5.92422716411880 4.89622137585433 O -3.70405754652667 4.91469779196661 4.30769768431056 C -4.18700249966525 5.86860724614614 6.41182929945163 C -3.83860459595393 7.28799962702532 2.85898753769296 C -6.99259847461598 -5.97057824758335 4.71261083114998 C -6.15113775746123 -4.73358515217748 4.80453739870386 O -5.04798558784790 -4.65986004017095 4.30107976934891 C -6.72699344215387 -3.57196359331711 5.54470970061258 C -8.05514755390804 -3.51314551029723 5.97075423410775 C -8.51765109752127 -2.39866077763787 6.64527552760951 C -7.66112588720700 -1.34344008413443 6.90767422157751 F -8.16064403064249 -0.28780650735493 7.57547652333707 C -6.32600691265955 -1.36120474859711 6.49793434824785 C -5.34875674437318 -0.26902284423553 6.69479785470246 O -4.25850279641593 -0.30991204935925 6.15697960236950 C -5.70539960938982 0.92796259905643 7.56660778499865 C -5.89130229982525 -2.49395933634626 5.80859633729978 H -1.35971576758465 -4.96675922254781 2.00254369670258 H -3.03716510356437 -5.11215688127651 2.59159523570326 H -2.71958183703004 -4.78894649562626 0.88275105657635 H -4.89349409632416 -4.09802222603598 1.35819368116396 H -7.06949945026955 -2.96844784623205 1.64881196436683 H -4.61008037862363 2.66669040008512 3.09256232062969 H -3.39930924118969 1.43010023495643 2.65733817069287 H -2.92619874262716 -0.76445081363935 3.14488639570617 H -3.19142833652338 10.53753232695642 0.39047572885123 H -4.72932796930513 9.90173369818666 -0.20396941503445 H -3.22953486076308 9.55576368323936 -1.08586991214076 H -4.84141661756057 10.43304672849782 2.11187195457577 H -5.70275703647230 10.26691213650047 4.41262648929386 H -3.75462542299395 6.76267140171202 6.87835416215899 H -5.25931961656988 5.84819736134651 6.64360352642550 H -3.32015534466295 6.44706958155950 2.42098566315742 H -7.29840530704414 -6.29529637367637 5.70413883049585 H -6.42568210976955 -6.76173602851125 4.22836019638876 H -7.88646184080200 -5.76510160923719 4.12722433010501 H -8.73685549888841 -4.32417615057779 5.77539233026171 H -9.54256118438579 -2.33125241013640 6.97502260717668 H -6.02829382415140 0.59192407627485 8.56174857936190 H -6.54192919337658 1.44719346310582 7.08531811373636 H -4.86447336534043 -2.53276268644168 5.47386570286691 N -5.78556320131008 3.41592116933384 5.68875177850940 H -6.73957150169029 3.62888658951756 5.41945834906795 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9095 N1-C8=1.4489 N1-C35=1.4511 Mo2-N1=1.9095 Mo2-N3=1.9185 Mo2-N6=2.2613 Mo2-N11=1.9252 Mo2-O47=2.7155 Mo2-N87=1.7229 N3-Mo2=1.9185 N3-C4=1.4563 N3-C61=1.4420 C4-N3=1.4563 C4-C5=1.5290 C4-H20=1.0949 C4-H21=1.1009 C5-C4=1.5290 C5-N6=1.4686 C5-H22=1.0919 C5-H23=1.0972 N6-Mo2=2.2613 N6-C5=1.4686 N6-C7=1.4674 N6-C9=1.4698 C7-N6=1.4674 C7-C8=1.5259 C7-H14=1.0966 C7-H15=1.0983 C8-N1=1.4489 C8-C7=1.5259 C8-H12=1.0997 C8-H13=1.1019 C9-N6=1.4698 C9-C10=1.5205 C9-H18=1.0931 C9-H19=1.0968 C10-C9=1.5205 C10-N11=1.4510 C10-H16=1.0992 C10-H17=1.1039 N11-Mo2=1.9252 N11-C10=1.4510 N11-C48=1.4441 H12-C8=1.0997 H13-C8=1.1019 H14-C7=1.0966 H15-C7=1.0983 H16-C10=1.0992 H17-C10=1.1039 H18-C9=1.0931 H19-C9=1.0968 H20-C4=1.0949 H21-C4=1.1009 H22-C5=1.0919 H23-C5=1.0972 C24-C25=1.4967 C24-H63=1.0871 C24-H64=1.0879 C24-H65=1.0880 C25-C24=1.4967 C25-O26=1.2147 C25-C27=1.4943 O26-C25=1.2147 C27-C25=1.4943 C27-C28=1.3942 C27-C36=1.3913 C28-C27=1.3942 C28-C29=1.3825 C28-H66=1.0768 C29-C28=1.3825 C29-C30=1.3826 C29-H67=1.0787 C30-C29=1.3826 C30-F31=1.3460 C30-C32=1.3982 F31-C30=1.3460 C32-C30=1.3982 C32-C33=1.4812 C32-C36=1.3905 C33-C32=1.4812 C33-O34=1.2126 C33-C35=1.5302 O34-C33=1.2126 C35-N1=1.4511 C35-C33=1.5302 C35-H68=1.0997 C35-H69=1.0951 C36-C27=1.3913 C36-C32=1.3905 C36-H70=1.0787 C37-C38=1.4993 C37-H71=1.0878 C37-H72=1.0876 C37-H73=1.0872 C38-C37=1.4993 C38-O39=1.2132 C38-C40=1.4973 O39-C38=1.2132 C40-C38=1.4973 C40-C41=1.3960 C40-C49=1.3896 C41-C40=1.3960 C41-C42=1.3835 C41-H74=1.0773 C42-C41=1.3835 C42-C43=1.3830 C42-H75=1.0787 C43-C42=1.3830 C43-F44=1.3452 C43-C45=1.3990 F44-C43=1.3452 C45-C43=1.3990 C45-C46=1.4744 C45-C49=1.3966 C46-C45=1.4744 C46-O47=1.2180 C46-C48=1.5230 O47-Mo2=2.7155 O47-C46=1.2180 C48-N11=1.4441 C48-C46=1.5230 C48-H76=1.0972 C48-H77=1.0973 C49-C40=1.3896 C49-C45=1.3966 C49-H78=1.0806 C50-C51=1.4989 C50-H79=1.0872 C50-H80=1.0871 C50-H81=1.0881 C51-C50=1.4989 C51-O52=1.2148 C51-C53=1.4929 O52-C51=1.2148 C53-C51=1.4929 C53-C54=1.3961 C53-C62=1.3893 C54-C53=1.3961 C54-C55=1.3824 C54-H82=1.0773 C55-C54=1.3824 C55-C56=1.3842 C55-H83=1.0788 C56-C55=1.3842 C56-F57=1.3453 C56-C58=1.3967 F57-C56=1.3453 C58-C56=1.3967 C58-C59=1.4787 C58-C62=1.3955 C59-C58=1.4787 C59-O60=1.2164 C59-C61=1.5232 O60-C59=1.2164 C61-N3=1.4420 C61-C59=1.5232 C61-H84=1.0989 C61-H85=1.0959 C62-C53=1.3893 C62-C58=1.3955 C62-H86=1.0807 H63-C24=1.0871 H64-C24=1.0879 H65-C24=1.0880 H66-C28=1.0768 H67-C29=1.0787 H68-C35=1.0997 H69-C35=1.0951 H70-C36=1.0787 H71-C37=1.0878 H72-C37=1.0876 H73-C37=1.0872 H74-C41=1.0773 H75-C42=1.0787 H76-C48=1.0972 H77-C48=1.0973 H78-C49=1.0806 H79-C50=1.0872 H80-C50=1.0871 H81-C50=1.0881 H82-C54=1.0773 H83-C55=1.0788 H84-C61=1.0989 H85-C61=1.0959 H86-C62=1.0807 N87-Mo2=1.7229 N87-H88=1.0139 H88-N87=1.0139 C H Rav=1.0904 sigma=0.0082 Rmin=1.0768 Rmax=1.1039 36 C C Rav=1.4423 sigma=0.0582 Rmin=1.3824 Rmax=1.5302 33 N H Rav=1.0139 sigma=0.0000 Rmin=1.0139 Rmax=1.0139 1 N C Rav=1.4555 sigma=0.0101 Rmin=1.4420 Rmax=1.4698 9 O C Rav=1.2149 sigma=0.0018 Rmin=1.2126 Rmax=1.2180 6 F C Rav=1.3455 sigma=0.0004 Rmin=1.3452 Rmax=1.3460 3 Mo N Rav=1.9475 sigma=0.1742 Rmin=1.7229 Rmax=2.2613 5 Mo O Rav=2.7155 sigma=0.0000 Rmin=2.7155 Rmax=2.7155 1 selected bond angles (degree) -------------------- C8-N1-Mo2=121.90 C35-N1-Mo2=124.05 C35-N1-C8=113.71 N3-Mo2-N1=112.99 N6-Mo2-N1= 78.62 N6-Mo2-N3= 76.91 N11-Mo2-N1=124.11 N11-Mo2-N3=108.13 N11-Mo2-N6= 75.61 O47-Mo2-N1= 74.62 O47-Mo2-N3=172.22 O47-Mo2-N6=103.77 O47-Mo2-N11= 64.91 N87-Mo2-N1=107.28 N87-Mo2-N3=100.05 N87-Mo2-N6=174.09 N87-Mo2-N11=100.82 N87-Mo2-O47= 78.56 C4-N3-Mo2=122.67 C61-N3-Mo2=120.04 C61-N3-C4=112.92 C5-C4-N3=107.60 H20-C4-N3=111.49 H20-C4-C5=109.37 H21-C4-N3=109.50 H21-C4-C5=111.32 H21-C4-H20=107.60 N6-C5-C4=106.92 H22-C5-C4=108.09 H22-C5-N6=109.23 H23-C5-C4=112.10 H23-C5-N6=111.48 H23-C5-H22=108.92 C5-N6-Mo2=108.81 C7-N6-Mo2=105.32 C7-N6-C5=111.75 C9-N6-Mo2=111.20 C9-N6-C5=109.24 C9-N6-C7=110.47 C8-C7-N6=109.12 H14-C7-N6=108.21 H14-C7-C8=108.09 H15-C7-N6=111.35 H15-C7-C8=111.06 H15-C7-H14=108.91 C7-C8-N1=107.45 H12-C8-N1=111.23 H12-C8-C7=108.87 H13-C8-N1=110.60 H13-C8-C7=110.92 H13-C8-H12=107.77 C10-C9-N6=108.20 H18-C9-N6=108.71 H18-C9-C10=108.27 H19-C9-N6=111.33 H19-C9-C10=111.73 H19-C9-H18=108.51 N11-C10-C9=106.98 H16-C10-C9=109.84 H16-C10-N11=111.02 H17-C10-C9=111.34 H17-C10-N11=110.20 H17-C10-H16=107.49 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=292.60 N3-Mo2-N1-C35=105.46 N6-Mo2-N1-C8= 2.95 N6-Mo2-N1-C35=175.80 N11-Mo2-N1-C8= 66.68 N11-Mo2-N1-C35=239.53 O47-Mo2-N1-C8=110.83 O47-Mo2-N1-C35=283.68 N87-Mo2-N1-C8=183.31 N87-Mo2-N1-C35=356.16 C4-N3-Mo2-N1= 78.54 C4-N3-Mo2-N6= 7.12 C4-N3-Mo2-N11=297.28 C4-N3-Mo2-O47=271.25 C4-N3-Mo2-N87=192.30 C61-N3-Mo2-N1=283.69 C61-N3-Mo2-N6=212.28 C61-N3-Mo2-N11=142.44 C61-N3-Mo2-O47=116.40 C61-N3-Mo2-N87= 37.45 C5-C4-N3-Mo2=329.30 C5-C4-N3-C61=125.75 H20-C4-N3-Mo2=209.38 H20-C4-N3-C61= 5.83 H21-C4-N3-Mo2= 90.43 H21-C4-N3-C61=246.88 N6-C5-C4-N3= 43.77 N6-C5-C4-H20=165.03 N6-C5-C4-H21=283.79 H22-C5-C4-N3=286.28 H22-C5-C4-H20= 47.54 H22-C5-C4-H21=166.30 H23-C5-C4-N3=166.23 H23-C5-C4-H20=287.49 H23-C5-C4-H21= 46.25 C5-N6-Mo2-N1=261.96 C5-N6-Mo2-N3= 19.08 C5-N6-Mo2-N11=132.00 C5-N6-Mo2-O47=191.10 C5-N6-Mo2-N87= 78.58 C7-N6-Mo2-N1= 21.91 C7-N6-Mo2-N3=139.02 C7-N6-Mo2-N11=251.95 C7-N6-Mo2-O47=311.05 C7-N6-Mo2-N87=198.53 C9-N6-Mo2-N1=141.59 C9-N6-Mo2-N3=258.71 C9-N6-Mo2-N11= 11.63 C9-N6-Mo2-O47= 70.73 C9-N6-Mo2-N87=318.21 Mo2-N6-C5-C4=321.31 Mo2-N6-C5-H22= 78.04 Mo2-N6-C5-H23=198.46 C7-N6-C5-C4=205.43 C7-N6-C5-H22=322.17 C7-N6-C5-H23= 82.59 C9-N6-C5-C4= 82.88 C9-N6-C5-H22=199.61 C9-N6-C5-H23=320.03 C8-C7-N6-Mo2=318.95 C8-C7-N6-C5= 76.94 C8-C7-N6-C9=198.79 H14-C7-N6-Mo2= 76.35 H14-C7-N6-C5=194.33 H14-C7-N6-C9=316.18 H15-C7-N6-Mo2=196.00 H15-C7-N6-C5=313.99 H15-C7-N6-C9= 75.84 C7-C8-N1-Mo2=333.59 C7-C8-N1-C35=160.06 H12-C8-N1-Mo2=214.52 H12-C8-N1-C35= 40.99 H13-C8-N1-Mo2= 94.79 H13-C8-N1-C35=281.26 N1-C8-C7-N6= 44.45 N1-C8-C7-H14=286.98 N1-C8-C7-H15=167.57 H12-C8-C7-N6=165.02 H12-C8-C7-H14= 47.56 H12-C8-C7-H15=288.14 H13-C8-C7-N6=283.45 H13-C8-C7-H14=165.98 H13-C8-C7-H15= 46.57 C10-C9-N6-Mo2=328.83 C10-C9-N6-C5=208.72 C10-C9-N6-C7= 85.40 H18-C9-N6-Mo2= 86.20 H18-C9-N6-C5=326.09 H18-C9-N6-C7=202.77 H19-C9-N6-Mo2=205.69 H19-C9-N6-C5= 85.57 H19-C9-N6-C7=322.25 N11-C10-C9-N6= 39.38 N11-C10-C9-H18=281.72 N11-C10-C9-H19=162.28 H16-C10-C9-N6=159.97 H16-C10-C9-H18= 42.31 H16-C10-C9-H19=282.87 H17-C10-C9-N6=278.91 H17-C10-C9-H18=161.26 H17-C10-C9-H19= 41.81 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 247 : : # atomic orbitals 246 : : # shells 140 : : # 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 -152.9401332 -0.152940E+03 0.102E-04 1.33 0.0 T 2 -152.9401332 0.342681E-09 0.212E-04 1.33 50.3 T 3 -152.9401332 -0.507242E-09 0.361E-05 1.33 295.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8644741 -23.5235 ... ... ... ... 128 2.0000 -0.4236825 -11.5290 129 2.0000 -0.4227621 -11.5039 130 2.0000 -0.4186336 -11.3916 131 2.0000 -0.4156089 -11.3093 132 2.0000 -0.4143803 -11.2759 133 2.0000 -0.3979171 -10.8279 134 2.0000 -0.3836518 -10.4397 (HOMO) 135 -0.3346508 -9.1063 (LUMO) 136 -0.3291266 -8.9560 137 -0.3180687 -8.6551 138 -0.3112231 -8.4688 139 -0.3075836 -8.3698 ... ... ... 246 1.4989999 40.7899 ------------------------------------------------------------- HL-Gap 0.0490010 Eh 1.3334 eV Fermi-level -0.3591535 Eh -9.7731 eV SCC (total) 0 d, 0 h, 0 min, 0.085 sec SCC setup ... 0 min, 0.002 sec ( 2.423%) Dispersion ... 0 min, 0.002 sec ( 2.174%) classical contributions ... 0 min, 0.000 sec ( 0.208%) integral evaluation ... 0 min, 0.009 sec ( 11.049%) iterations ... 0 min, 0.033 sec ( 38.143%) molecular gradient ... 0 min, 0.038 sec ( 44.440%) printout ... 0 min, 0.001 sec ( 1.496%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -151.072648602017 Eh :: :: total w/o Gsasa/hb -151.033855361107 Eh :: :: gradient norm 0.000904368265 Eh/a0 :: :: HOMO-LUMO gap 1.333384893906 eV :: ::.................................................:: :: SCC energy -152.940133199069 Eh :: :: -> isotropic ES 0.308399937344 Eh :: :: -> anisotropic ES -0.009946029872 Eh :: :: -> anisotropic XC 0.049866262259 Eh :: :: -> dispersion -0.125636160427 Eh :: :: -> Gsolv -0.091441877074 Eh :: :: -> Gelec -0.052648636163 Eh :: :: -> Gsasa -0.043317120782 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.863608751922 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 : 0.00090 estimated CPU time 42.82 min estimated wall time 3.57 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -13.56 7.96 12.01 17.15 19.66 22.37 eigval : 27.48 32.74 35.67 36.88 42.31 53.41 eigval : 61.97 65.74 72.07 88.08 92.11 92.32 eigval : 99.13 102.32 105.03 109.99 113.72 125.28 eigval : 132.69 141.74 163.51 166.63 176.09 184.80 eigval : 186.58 196.31 199.66 202.40 204.57 212.73 eigval : 219.32 226.75 234.52 238.64 252.45 259.62 eigval : 268.21 272.54 280.32 282.92 288.86 318.17 eigval : 321.87 323.48 325.34 327.74 329.28 336.66 eigval : 349.76 355.36 357.27 379.69 386.44 389.55 eigval : 392.85 405.70 421.25 428.43 439.04 451.71 eigval : 457.85 459.49 459.71 471.26 474.32 484.61 eigval : 506.50 514.88 523.47 532.81 534.68 540.49 eigval : 547.77 548.60 561.40 565.08 566.90 574.90 eigval : 589.44 598.36 616.36 619.34 624.88 643.28 eigval : 648.26 660.33 664.99 682.65 684.10 686.29 eigval : 694.27 704.50 708.03 742.80 774.74 789.78 eigval : 799.40 803.32 828.96 830.18 836.49 863.57 eigval : 866.85 870.54 870.56 874.22 887.65 899.16 eigval : 900.01 911.61 913.52 916.25 921.69 924.94 eigval : 933.98 961.66 979.58 983.16 983.78 985.44 eigval : 988.07 989.54 993.75 997.32 1002.61 1007.46 eigval : 1013.55 1014.53 1040.20 1045.45 1056.80 1062.97 eigval : 1078.28 1088.25 1092.56 1095.73 1098.77 1102.57 eigval : 1106.77 1111.15 1123.44 1123.83 1125.57 1129.52 eigval : 1141.78 1151.56 1178.55 1179.50 1181.93 1187.59 eigval : 1190.87 1194.88 1199.95 1201.76 1204.44 1206.12 eigval : 1211.47 1222.29 1223.53 1225.21 1226.61 1230.42 eigval : 1240.23 1243.51 1247.92 1252.49 1266.31 1270.54 eigval : 1272.61 1280.13 1313.16 1326.39 1326.66 1328.02 eigval : 1328.20 1330.91 1331.34 1343.13 1350.88 1355.41 eigval : 1357.23 1357.75 1390.03 1390.89 1398.52 1399.33 eigval : 1408.85 1425.19 1440.46 1441.45 1441.60 1443.46 eigval : 1444.30 1447.23 1448.28 1451.09 1454.23 1455.42 eigval : 1457.65 1460.48 1475.51 1482.70 1483.83 1556.82 eigval : 1560.46 1560.94 1565.73 1569.11 1573.38 1667.96 eigval : 1679.84 1698.35 1699.59 1704.83 1705.21 2823.42 eigval : 2846.18 2856.66 2878.53 2882.28 2888.41 2890.97 eigval : 2902.96 2905.16 2912.77 2914.60 2923.17 2924.37 eigval : 2931.66 2933.64 2943.47 2973.52 2992.24 3024.43 eigval : 3024.79 3028.28 3032.45 3034.55 3037.06 3055.53 eigval : 3056.63 3056.89 3091.79 3092.45 3106.62 3108.38 eigval : 3109.16 3109.98 3123.33 3124.69 3127.12 3401.32 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8644740 -23.5235 ... ... ... ... 122 2.0000 -0.4511448 -12.2763 123 2.0000 -0.4458260 -12.1315 124 2.0000 -0.4441863 -12.0869 125 2.0000 -0.4432159 -12.0605 126 2.0000 -0.4369718 -11.8906 127 2.0000 -0.4261929 -11.5973 128 2.0000 -0.4236826 -11.5290 129 2.0000 -0.4227622 -11.5039 130 2.0000 -0.4186337 -11.3916 131 2.0000 -0.4156088 -11.3093 132 2.0000 -0.4143803 -11.2759 133 2.0000 -0.3979171 -10.8279 134 2.0000 -0.3836518 -10.4397 (HOMO) 135 -0.3346508 -9.1063 (LUMO) 136 -0.3291266 -8.9560 137 -0.3180687 -8.6551 138 -0.3112231 -8.4688 139 -0.3075836 -8.3698 140 -0.3023084 -8.2262 141 -0.2974496 -8.0940 142 -0.2781695 -7.5694 143 -0.2599531 -7.0737 144 -0.2564014 -6.9770 145 -0.2525341 -6.8718 ... ... ... 246 1.4990000 40.7899 ------------------------------------------------------------- HL-Gap 0.0490010 Eh 1.3334 eV Fermi-level -0.3591534 Eh -9.7731 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.234 26.125 7.591 2 42 Mo 5.176 0.697 351.896 38.582 3 7 N 2.680 -0.233 26.103 7.588 4 6 C 3.843 0.005 20.473 6.436 5 6 C 3.808 -0.019 20.903 6.508 6 7 N 3.518 -0.129 23.794 7.245 7 6 C 3.835 -0.010 20.732 6.478 8 6 C 3.856 0.009 20.395 6.423 9 6 C 3.800 -0.017 20.877 6.506 10 6 C 3.835 0.007 20.427 6.430 11 7 N 2.683 -0.241 26.301 7.617 12 1 H 0.923 0.063 2.169 2.303 13 1 H 0.923 0.068 2.106 2.269 14 1 H 0.924 0.083 1.945 2.181 15 1 H 0.923 0.074 2.045 2.237 16 1 H 0.923 0.069 2.096 2.264 17 1 H 0.923 0.056 2.246 2.344 18 1 H 0.924 0.086 1.916 2.164 19 1 H 0.924 0.077 2.011 2.218 20 1 H 0.924 0.065 2.138 2.286 21 1 H 0.923 0.066 2.131 2.283 22 1 H 0.924 0.096 1.826 2.113 23 1 H 0.924 0.071 2.072 2.251 24 6 C 3.754 -0.150 23.459 6.906 25 6 C 2.819 0.245 22.895 7.840 26 8 O 0.857 -0.394 21.567 6.226 27 6 C 2.968 -0.004 28.114 8.697 28 6 C 2.923 -0.010 28.260 8.718 29 6 C 2.915 -0.043 29.073 8.842 30 6 C 2.789 0.182 24.092 8.040 31 9 F 0.787 -0.219 11.435 3.994 32 6 C 2.964 -0.025 28.623 8.775 33 6 C 2.819 0.245 22.905 7.842 34 8 O 0.858 -0.350 20.701 6.100 35 6 C 3.833 -0.014 20.792 6.488 36 6 C 2.933 -0.015 28.383 8.737 37 6 C 3.754 -0.150 23.449 6.905 38 6 C 2.818 0.243 22.930 7.846 39 8 O 0.858 -0.386 21.412 6.204 40 6 C 2.965 -0.006 28.165 8.705 41 6 C 2.923 -0.012 28.323 8.727 42 6 C 2.914 -0.038 28.951 8.823 43 6 C 2.784 0.181 24.117 8.044 44 9 F 0.787 -0.214 11.381 3.985 45 6 C 2.963 -0.023 28.569 8.767 46 6 C 2.837 0.233 23.126 7.881 47 8 O 0.997 -0.308 19.862 5.979 48 6 C 3.905 -0.016 20.811 6.484 49 6 C 2.937 -0.005 28.155 8.702 50 6 C 3.754 -0.150 23.459 6.906 51 6 C 2.818 0.242 22.956 7.850 52 8 O 0.858 -0.395 21.580 6.228 53 6 C 2.965 -0.012 28.306 8.727 54 6 C 2.923 -0.015 28.390 8.738 55 6 C 2.915 -0.039 28.978 8.827 56 6 C 2.785 0.181 24.107 8.042 57 9 F 0.787 -0.217 11.411 3.990 58 6 C 2.962 -0.025 28.615 8.774 59 6 C 2.824 0.239 23.011 7.860 60 8 O 0.858 -0.366 21.021 6.147 61 6 C 3.877 -0.014 20.781 6.481 62 6 C 2.939 -0.008 28.230 8.714 63 1 H 0.925 0.074 2.040 2.234 64 1 H 0.925 0.098 1.802 2.099 65 1 H 0.925 0.090 1.882 2.145 66 1 H 0.926 0.094 1.838 2.120 67 1 H 0.926 0.085 1.923 2.169 68 1 H 0.923 0.097 1.816 2.107 69 1 H 0.924 0.069 2.097 2.265 70 1 H 0.926 0.088 1.900 2.156 71 1 H 0.925 0.091 1.865 2.136 72 1 H 0.925 0.090 1.874 2.141 73 1 H 0.925 0.076 2.021 2.223 74 1 H 0.926 0.099 1.795 2.095 75 1 H 0.926 0.096 1.822 2.111 76 1 H 0.924 0.091 1.869 2.138 77 1 H 0.924 0.111 1.691 2.033 78 1 H 0.926 0.100 1.787 2.091 79 1 H 0.925 0.089 1.893 2.151 80 1 H 0.925 0.079 1.988 2.205 81 1 H 0.925 0.094 1.842 2.122 82 1 H 0.926 0.096 1.821 2.110 83 1 H 0.926 0.092 1.863 2.134 84 1 H 0.923 0.085 1.928 2.172 85 1 H 0.924 0.116 1.646 2.006 86 1 H 0.926 0.088 1.899 2.155 87 7 N 1.717 -0.447 32.626 8.448 88 1 H 0.860 0.183 1.198 1.715 Mol. C6AA /au·bohr⁶ : 96839.961697 Mol. C8AA /au·bohr⁸ : 2628420.146338 Mol. α(0) /au : 487.343430 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 3.368 -- 2 Mo 1.086 8 C 0.996 35 C 0.993 2 42 Mo 7.159 -- 87 N 2.210 3 N 1.133 11 N 1.133 1 N 1.086 6 N 0.359 47 O 0.202 3 7 N 3.379 -- 2 Mo 1.133 61 C 1.012 4 C 0.991 4 6 C 3.981 -- 3 N 0.991 5 C 0.987 20 H 0.963 21 H 0.943 5 6 C 3.965 -- 4 C 0.987 6 N 0.970 23 H 0.964 22 H 0.946 6 7 N 3.437 -- 7 C 0.973 9 C 0.971 5 C 0.970 2 Mo 0.359 7 6 C 3.970 -- 8 C 0.989 6 N 0.973 15 H 0.963 14 H 0.946 8 6 C 3.982 -- 1 N 0.996 7 C 0.989 12 H 0.956 13 H 0.939 9 6 C 3.967 -- 10 C 0.993 6 N 0.971 19 H 0.963 18 H 0.953 10 6 C 3.980 -- 11 N 0.995 9 C 0.993 16 H 0.956 17 H 0.943 11 7 N 3.369 -- 2 Mo 1.133 48 C 1.012 10 C 0.995 12 1 H 0.996 -- 8 C 0.956 13 1 H 0.995 -- 8 C 0.939 14 1 H 0.992 -- 7 C 0.946 15 1 H 0.993 -- 7 C 0.963 16 1 H 0.994 -- 10 C 0.956 17 1 H 0.996 -- 10 C 0.943 18 1 H 0.992 -- 9 C 0.953 19 1 H 0.993 -- 9 C 0.963 20 1 H 0.995 -- 4 C 0.963 21 1 H 0.995 -- 4 C 0.943 22 1 H 0.990 -- 5 C 0.946 23 1 H 0.993 -- 5 C 0.964 24 6 C 3.989 -- 25 C 1.023 63 H 0.981 64 H 0.952 65 H 0.946 25 6 C 3.915 -- 26 O 1.806 24 C 1.023 27 C 1.008 26 8 O 2.040 -- 25 C 1.806 27 6 C 3.987 -- 36 C 1.403 28 C 1.377 25 C 1.008 28 6 C 3.979 -- 29 C 1.447 27 C 1.377 66 H 0.959 29 6 C 3.985 -- 28 C 1.447 30 C 1.402 67 H 0.962 30 6 C 3.883 -- 29 C 1.402 32 C 1.328 31 F 0.968 31 9 F 1.102 -- 30 C 0.968 32 6 C 3.986 -- 36 C 1.389 30 C 1.328 33 C 1.026 33 6 C 3.907 -- 34 O 1.805 32 C 1.026 35 C 0.946 34 8 O 2.122 -- 33 C 1.805 35 6 C 3.983 -- 1 N 0.993 69 H 0.960 33 C 0.946 68 H 0.915 36 6 C 3.980 -- 27 C 1.403 32 C 1.389 70 H 0.954 37 6 C 3.990 -- 38 C 1.021 73 H 0.981 72 H 0.952 71 H 0.951 38 6 C 3.915 -- 39 O 1.815 37 C 1.021 40 C 1.005 39 8 O 2.050 -- 38 C 1.815 40 6 C 3.987 -- 49 C 1.412 41 C 1.375 38 C 1.005 41 6 C 3.978 -- 42 C 1.445 40 C 1.375 74 H 0.959 42 6 C 3.984 -- 41 C 1.445 43 C 1.405 75 H 0.960 43 6 C 3.885 -- 42 C 1.405 45 C 1.325 44 F 0.970 44 9 F 1.110 -- 43 C 0.970 45 6 C 3.982 -- 49 C 1.373 43 C 1.325 46 C 1.047 46 6 C 3.911 -- 47 O 1.749 45 C 1.047 48 C 0.961 47 8 O 2.237 -- 46 C 1.749 2 Mo 0.202 48 6 C 3.984 -- 11 N 1.012 46 C 0.961 76 H 0.941 77 H 0.903 49 6 C 3.975 -- 40 C 1.412 45 C 1.373 78 H 0.956 50 6 C 3.989 -- 51 C 1.022 80 H 0.980 79 H 0.955 81 H 0.946 51 6 C 3.916 -- 52 O 1.802 50 C 1.022 53 C 1.012 52 8 O 2.040 -- 51 C 1.802 53 6 C 3.987 -- 62 C 1.408 54 C 1.372 51 C 1.012 54 6 C 3.979 -- 55 C 1.450 53 C 1.372 82 H 0.959 55 6 C 3.984 -- 54 C 1.450 56 C 1.400 83 H 0.961 56 6 C 3.883 -- 55 C 1.400 58 C 1.332 57 F 0.968 57 9 F 1.107 -- 56 C 0.968 58 6 C 3.985 -- 62 C 1.381 56 C 1.332 59 C 1.036 59 6 C 3.918 -- 60 O 1.765 58 C 1.036 61 C 0.965 60 8 O 2.099 -- 59 C 1.765 61 6 C 3.983 -- 3 N 1.012 59 C 0.965 84 H 0.935 85 H 0.897 62 6 C 3.978 -- 53 C 1.408 58 C 1.381 86 H 0.957 63 1 H 0.994 -- 24 C 0.981 64 1 H 0.990 -- 24 C 0.952 65 1 H 0.992 -- 24 C 0.946 66 1 H 0.991 -- 28 C 0.959 67 1 H 0.992 -- 29 C 0.962 68 1 H 0.989 -- 35 C 0.915 69 1 H 0.994 -- 35 C 0.960 70 1 H 0.992 -- 36 C 0.954 71 1 H 0.992 -- 37 C 0.951 72 1 H 0.992 -- 37 C 0.952 73 1 H 0.994 -- 37 C 0.981 74 1 H 0.990 -- 41 C 0.959 75 1 H 0.990 -- 42 C 0.960 76 1 H 0.991 -- 48 C 0.941 77 1 H 0.986 -- 48 C 0.903 78 1 H 0.990 -- 49 C 0.956 79 1 H 0.992 -- 50 C 0.955 80 1 H 0.993 -- 50 C 0.980 81 1 H 0.991 -- 50 C 0.946 82 1 H 0.990 -- 54 C 0.959 83 1 H 0.991 -- 55 C 0.961 84 1 H 0.992 -- 61 C 0.935 85 1 H 0.985 -- 61 C 0.897 86 1 H 0.992 -- 62 C 0.957 87 7 N 3.392 -- 2 Mo 2.210 88 H 0.917 88 1 H 0.965 -- 87 N 0.917 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.110 4.694 10.895 full: -8.195 4.842 11.108 37.183 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -68.268 -10.331 44.840 -108.304 64.286 23.427 q+dip: -67.395 -9.751 45.260 -109.172 68.483 22.135 full: -67.780 -8.922 41.743 -105.684 64.977 26.037 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 788.6652437 center of mass at/Å : -4.5656238 1.8097546 4.8321382 moments of inertia/u·Å² : 0.5663125E+04 0.1583733E+05 0.1732198E+05 rotational constants/cm⁻¹ : 0.2976737E-02 0.1064424E-02 0.9731931E-03 * 76 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9094617 2 42 Mo 3 7 N 1.9185260 3 7 N 4 6 C 1.4562618 4 6 C 5 6 C 1.5290382 5 6 C 6 7 N 1.4686026 6 7 N 7 6 C 1.4673802 1 7 N 8 6 C 1.4488889 7 6 C 8 6 C 1.5259432 6 7 N 9 6 C 1.4698198 9 6 C 10 6 C 1.5204945 2 42 Mo 11 7 N 1.9251541 (max) 10 6 C 11 7 N 1.4509973 8 6 C 12 1 H 1.0996637 8 6 C 13 1 H 1.1018719 7 6 C 14 1 H 1.0966342 7 6 C 15 1 H 1.0983403 10 6 C 16 1 H 1.0992168 10 6 C 17 1 H 1.1038795 9 6 C 18 1 H 1.0931199 9 6 C 19 1 H 1.0967867 4 6 C 20 1 H 1.0949091 4 6 C 21 1 H 1.1008748 5 6 C 22 1 H 1.0919330 5 6 C 23 1 H 1.0972063 25 6 C 26 8 O 1.2147458 27 6 C 28 6 C 1.3941751 28 6 C 29 6 C 1.3825370 29 6 C 30 6 C 1.3825844 30 6 C 32 6 C 1.3982075 33 6 C 34 8 O 1.2125526 1 7 N 35 6 C 1.4511172 27 6 C 36 6 C 1.3912503 32 6 C 36 6 C 1.3904964 38 6 C 39 8 O 1.2131905 40 6 C 41 6 C 1.3959892 41 6 C 42 6 C 1.3835488 42 6 C 43 6 C 1.3829762 43 6 C 45 6 C 1.3989716 46 6 C 47 8 O 1.2179510 11 7 N 48 6 C 1.4441333 40 6 C 49 6 C 1.3895814 45 6 C 49 6 C 1.3965845 51 6 C 52 8 O 1.2148457 53 6 C 54 6 C 1.3960542 54 6 C 55 6 C 1.3823766 55 6 C 56 6 C 1.3841891 56 6 C 58 6 C 1.3966909 59 6 C 60 8 O 1.2163776 3 7 N 61 6 C 1.4419517 53 6 C 62 6 C 1.3892838 58 6 C 62 6 C 1.3954527 24 6 C 63 1 H 1.0871152 24 6 C 64 1 H 1.0878721 24 6 C 65 1 H 1.0879776 28 6 C 66 1 H 1.0767934 (min) 29 6 C 67 1 H 1.0787043 35 6 C 68 1 H 1.0997037 35 6 C 69 1 H 1.0950562 36 6 C 70 1 H 1.0786847 37 6 C 71 1 H 1.0877842 37 6 C 72 1 H 1.0876055 37 6 C 73 1 H 1.0871744 41 6 C 74 1 H 1.0772624 42 6 C 75 1 H 1.0786939 48 6 C 76 1 H 1.0972449 48 6 C 77 1 H 1.0972694 49 6 C 78 1 H 1.0806474 50 6 C 79 1 H 1.0872386 50 6 C 80 1 H 1.0871171 50 6 C 81 1 H 1.0880671 54 6 C 82 1 H 1.0773407 55 6 C 83 1 H 1.0787576 61 6 C 84 1 H 1.0988576 61 6 C 85 1 H 1.0959117 62 6 C 86 1 H 1.0807073 2 42 Mo 87 7 N 1.7229214 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 36 1.0903895 1.1038795 1.0767934 6 C 6 C 21 1.4098298 1.5290382 1.3823766 6 C 7 N 9 1.4554614 1.4698198 1.4419517 6 C 8 O 6 1.2149438 1.2179510 1.2125526 7 N 42 Mo 4 1.8690158 1.9251541 1.7229214 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -13.56 7.96 12.01 17.15 19.66 22.37 eigval : 27.48 32.74 35.67 36.88 42.31 53.41 eigval : 61.97 65.74 72.07 88.08 92.11 92.32 eigval : 99.13 102.32 105.03 109.99 113.72 125.28 eigval : 132.69 141.74 163.51 166.63 176.09 184.80 eigval : 186.58 196.31 199.66 202.40 204.57 212.73 eigval : 219.32 226.75 234.52 238.64 252.45 259.62 eigval : 268.21 272.54 280.32 282.92 288.86 318.17 eigval : 321.87 323.48 325.34 327.74 329.28 336.66 eigval : 349.76 355.36 357.27 379.69 386.44 389.55 eigval : 392.85 405.70 421.25 428.43 439.04 451.71 eigval : 457.85 459.49 459.71 471.26 474.32 484.61 eigval : 506.50 514.88 523.47 532.81 534.68 540.49 eigval : 547.77 548.60 561.40 565.08 566.90 574.90 eigval : 589.44 598.36 616.36 619.34 624.88 643.28 eigval : 648.26 660.33 664.99 682.65 684.10 686.29 eigval : 694.27 704.50 708.03 742.80 774.74 789.78 eigval : 799.40 803.32 828.96 830.18 836.49 863.57 eigval : 866.85 870.54 870.56 874.22 887.65 899.16 eigval : 900.01 911.61 913.52 916.25 921.69 924.94 eigval : 933.98 961.66 979.58 983.16 983.78 985.44 eigval : 988.07 989.54 993.75 997.32 1002.61 1007.46 eigval : 1013.55 1014.53 1040.20 1045.45 1056.80 1062.97 eigval : 1078.28 1088.25 1092.56 1095.73 1098.77 1102.57 eigval : 1106.77 1111.15 1123.44 1123.83 1125.57 1129.52 eigval : 1141.78 1151.56 1178.55 1179.50 1181.93 1187.59 eigval : 1190.87 1194.88 1199.95 1201.76 1204.44 1206.12 eigval : 1211.47 1222.29 1223.53 1225.21 1226.61 1230.42 eigval : 1240.23 1243.51 1247.92 1252.49 1266.31 1270.54 eigval : 1272.61 1280.13 1313.16 1326.39 1326.66 1328.02 eigval : 1328.20 1330.91 1331.34 1343.13 1350.88 1355.41 eigval : 1357.23 1357.75 1390.03 1390.89 1398.52 1399.33 eigval : 1408.85 1425.19 1440.46 1441.45 1441.60 1443.46 eigval : 1444.30 1447.23 1448.28 1451.09 1454.23 1455.42 eigval : 1457.65 1460.48 1475.51 1482.70 1483.83 1556.82 eigval : 1560.46 1560.94 1565.73 1569.11 1573.38 1667.96 eigval : 1679.84 1698.35 1699.59 1704.83 1705.21 2823.42 eigval : 2846.18 2856.66 2878.53 2882.28 2888.41 2890.97 eigval : 2902.96 2905.16 2912.77 2914.60 2923.17 2924.37 eigval : 2931.66 2933.64 2943.47 2973.52 2992.24 3024.43 eigval : 3024.79 3028.28 3032.45 3034.55 3037.06 3055.53 eigval : 3056.63 3056.89 3091.79 3092.45 3106.62 3108.38 eigval : 3109.16 3109.98 3123.33 3124.69 3127.12 3401.32 reduced masses (amu) 1: 19.07 2: 22.44 3: 24.37 4: 13.96 5: 13.53 6: 17.40 7: 11.15 8: 15.03 9: 15.88 10: 13.84 11: 14.87 12: 13.19 13: 13.87 14: 13.08 15: 12.91 16: 15.84 17: 13.13 18: 15.86 19: 21.32 20: 16.05 21: 14.21 22: 14.72 23: 15.39 24: 16.54 25: 18.78 26: 21.24 27: 14.15 28: 18.62 29: 15.83 30: 18.87 31: 12.14 32: 14.22 33: 13.56 34: 17.01 35: 13.22 36: 13.33 37: 12.68 38: 3.55 39: 2.65 40: 10.70 41: 16.55 42: 28.43 43: 2.27 44: 16.33 45: 15.98 46: 26.11 47: 12.20 48: 16.54 49: 16.24 50: 20.96 51: 14.86 52: 12.38 53: 13.73 54: 13.67 55: 13.36 56: 14.43 57: 13.92 58: 14.40 59: 16.35 60: 13.50 61: 12.51 62: 13.49 63: 13.53 64: 12.32 65: 10.34 66: 10.66 67: 14.98 68: 12.24 69: 10.72 70: 12.40 71: 12.46 72: 12.43 73: 11.87 74: 11.55 75: 11.52 76: 10.13 77: 10.43 78: 13.15 79: 10.90 80: 16.50 81: 11.86 82: 11.00 83: 11.58 84: 11.11 85: 13.49 86: 12.38 87: 11.32 88: 12.48 89: 12.36 90: 9.78 91: 9.71 92: 9.96 93: 9.51 94: 9.70 95: 10.73 96: 11.64 97: 11.14 98: 10.74 99: 5.37 100: 10.97 101: 10.93 102: 10.96 103: 5.05 104: 12.24 105: 12.22 106: 12.24 107: 12.14 108: 9.16 109: 12.30 110: 9.54 111: 4.30 112: 4.19 113: 4.23 114: 7.36 115: 9.35 116: 11.30 117: 10.29 118: 7.43 119: 3.57 120: 3.76 121: 3.69 122: 6.33 123: 3.96 124: 6.56 125: 5.16 126: 4.92 127: 7.97 128: 8.47 129: 7.11 130: 6.75 131: 7.46 132: 6.96 133: 7.81 134: 8.60 135: 8.21 136: 7.30 137: 24.56 138: 8.25 139: 8.92 140: 9.02 141: 6.77 142: 7.21 143: 6.80 144: 8.84 145: 9.37 146: 7.89 147: 9.23 148: 6.34 149: 6.32 150: 6.49 151: 8.83 152: 7.84 153: 6.90 154: 6.53 155: 8.71 156: 6.81 157: 6.14 158: 7.14 159: 8.21 160: 7.73 161: 8.07 162: 4.75 163: 5.75 164: 7.02 165: 7.01 166: 6.88 167: 6.95 168: 6.31 169: 5.13 170: 4.85 171: 4.82 172: 4.52 173: 4.98 174: 5.27 175: 5.50 176: 4.21 177: 6.36 178: 8.06 179: 10.22 180: 9.05 181: 7.11 182: 4.81 183: 3.95 184: 10.06 185: 5.67 186: 4.59 187: 11.98 188: 9.41 189: 6.45 190: 4.17 191: 3.90 192: 3.30 193: 3.29 194: 3.27 195: 10.81 196: 10.74 197: 6.79 198: 6.23 199: 2.28 200: 2.09 201: 3.05 202: 2.77 203: 2.37 204: 1.93 205: 1.78 206: 1.78 207: 1.61 208: 8.52 209: 2.27 210: 8.72 211: 2.37 212: 8.98 213: 1.86 214: 1.90 215: 1.88 216: 11.66 217: 11.67 218: 11.69 219: 11.77 220: 11.74 221: 11.70 222: 13.40 223: 13.41 224: 13.32 225: 13.40 226: 13.38 227: 13.34 228: 1.82 229: 1.87 230: 1.76 231: 1.74 232: 1.75 233: 1.55 234: 1.61 235: 1.96 236: 1.77 237: 1.48 238: 1.73 239: 1.75 240: 1.71 241: 1.71 242: 1.70 243: 1.68 244: 1.72 245: 1.74 246: 1.82 247: 1.81 248: 1.93 249: 1.49 250: 1.55 251: 1.58 252: 1.81 253: 1.75 254: 1.76 255: 1.83 256: 1.83 257: 1.83 258: 1.83 259: 1.82 260: 1.82 261: 1.87 262: 1.87 263: 1.87 264: 1.97 IR intensities (km·mol⁻¹) 1: 1.06 2: 1.20 3: 1.56 4: 0.30 5: 0.21 6: 0.70 7: 7.42 8: 0.63 9: 1.02 10: 0.94 11: 0.74 12: 0.55 13: 4.53 14: 3.05 15: 5.61 16: 2.26 17: 9.29 18: 2.11 19: 3.95 20: 4.47 21: 3.97 22: 8.34 23: 0.79 24: 8.04 25: 3.53 26: 3.26 27: 8.22 28: 10.41 29: 2.48 30: 7.66 31: 4.04 32: 1.43 33: 1.22 34: 0.97 35: 3.30 36: 1.80 37: 2.40 38: 2.76 39: 0.54 40: 3.66 41: 1.78 42: 2.40 43: 1.48 44: 15.34 45: 3.22 46: 0.67 47: 5.93 48: 11.49 49: 7.22 50: 5.61 51: 11.97 52: 5.45 53: 5.28 54: 0.28 55: 0.76 56: 12.84 57: 4.08 58: 3.73 59: 1.09 60: 8.16 61: 30.27 62: 38.90 63: 9.08 64: 3.99 65: 0.35 66: 1.04 67: 20.47 68: 19.43 69: 3.79 70: 21.86 71: 14.62 72: 16.02 73: 8.05 74: 4.28 75: 10.89 76: 0.69 77: 6.64 78: 5.70 79: 8.39 80:121.30 81: 4.64 82: 22.22 83: 19.58 84: 12.31 85: 25.72 86: 9.56 87: 40.35 88: 60.41 89: 37.74 90: 7.14 91: 2.62 92: 8.47 93: 7.93 94: 4.82 95: 21.33 96: 35.42 97: 13.99 98: 3.31 99:116.77 100: 9.68 101: 10.12 102: 16.84 103: 68.67 104: 7.75 105: 10.29 106: 13.11 107: 24.38 108: 25.63 109: 10.82 110: 14.59 111: 54.11 112: 26.08 113: 41.24 114: 23.60 115: 10.14 116: 9.25 117: 35.97 118: 8.64 119: 1.27 120: 9.02 121: 6.51 122: 17.07 123: 1.88 124: 8.97 125: 2.33 126: 0.32 127: 2.20 128: 10.55 129: 10.50 130: 19.98 131: 11.69 132: 13.40 133: 17.55 134: 26.72 135: 33.95 136: 20.84 137: 72.22 138: 32.34 139:103.21 140: 22.11 141: 21.48 142: 3.26 143: 4.66 144: 29.22 145: 44.56 146: 35.73 147: 75.15 148: 7.26 149: 2.70 150: 21.85 151: 49.23 152: 60.71 153:216.46 154:184.18 155: 23.70 156: 86.66 157: 10.29 158: 20.64 159:124.19 160:786.87 161:391.77 162: 7.04 163: 35.42 164: 71.94 165: 39.68 166: 35.48 167: 9.77 168: 51.38 169: 38.92 170: 24.96 171: 49.03 172: 15.66 173: 42.20 174: 32.83 175: 45.47 176: 27.35 177:190.04 178:216.93 179:217.33 180: 60.59 181: 36.54 182: 31.43 183: 1.50 184: 0.85 185: 4.99 186: 6.47 187: 0.19 188: 0.70 189: 3.70 190: 1.42 191: 2.32 192: 72.07 193: 79.93 194: 78.41 195: 56.25 196: 32.99 197: 13.77 198: 12.47 199: 21.22 200: 5.71 201: 44.35 202: 39.98 203: 34.78 204: 16.78 205: 9.49 206: 22.00 207: 13.52 208: 33.10 209: 1.49 210: 36.64 211: 10.79 212: 24.72 213: 5.06 214: 2.52 215: 1.29 216: 81.79 217: 34.73 218: 81.13 219:262.72 220:174.47 221:224.62 222:295.32 223:202.10 224:966.09 225: 14.58 226:117.00 227:609.69 228: 35.85 229: 19.86 230: 35.05 231: 5.23 232: 23.03 233: 41.17 234: 57.29 235: 9.91 236: 35.01 237: 29.64 238: 35.23 239: 29.91 240: 36.56 241: 27.18 242: 10.44 243: 40.77 244: 9.40 245: 2.36 246: 1.45 247: 2.07 248: 2.68 249: 1.48 250: 0.34 251: 1.56 252: 22.98 253: 16.31 254: 14.85 255: 0.17 256: 2.11 257: 1.64 258: 0.85 259: 0.25 260: 0.08 261: 0.45 262: 1.01 263: 0.80 264: 3.58 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: 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148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 13.558808883662113 ................................................... : SETUP : :.................................................: : # frequencies 258 : : # 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 13.56 -2.20816 ( 0.54%) -1.44311 ( 99.46%) -1.44723 2 7.96 -2.52401 ( 0.06%) -1.60106 ( 99.94%) -1.60165 3 12.01 -2.28001 ( 0.33%) -1.47905 ( 99.67%) -1.48170 4 17.15 -2.06894 ( 1.37%) -1.37348 ( 98.63%) -1.38298 5 19.66 -1.98823 ( 2.33%) -1.33310 ( 97.67%) -1.34838 6 22.37 -1.91176 ( 3.85%) -1.29484 ( 96.15%) -1.31859 7 27.48 -1.79004 ( 8.36%) -1.23390 ( 91.64%) -1.28038 8 32.74 -1.68643 ( 15.52%) -1.18201 ( 84.48%) -1.26031 9 35.67 -1.63566 ( 20.58%) -1.15657 ( 79.42%) -1.25515 10 36.88 -1.61599 ( 22.84%) -1.14671 ( 77.16%) -1.25388 11 42.31 -1.53482 ( 33.90%) -1.10600 ( 66.10%) -1.25136 12 53.41 -1.39741 ( 56.56%) -1.03700 ( 43.44%) -1.24085 13 61.97 -1.30990 ( 70.24%) -0.99296 ( 29.76%) -1.21556 14 65.74 -1.27518 ( 74.93%) -0.97546 ( 25.07%) -1.20004 15 72.07 -1.22123 ( 81.19%) -0.94824 ( 18.81%) -1.16988 16 88.08 -1.10384 ( 90.59%) -0.88881 ( 9.41%) -1.08361 17 92.11 -1.07776 ( 92.01%) -0.87557 ( 7.99%) -1.06160 18 92.32 -1.07641 ( 92.08%) -0.87488 ( 7.92%) -1.06044 19 99.13 -1.03499 ( 93.92%) -0.85380 ( 6.08%) -1.02398 20 102.32 -1.01659 ( 94.61%) -0.84442 ( 5.39%) -1.00730 21 105.03 -1.00141 ( 95.12%) -0.83667 ( 4.88%) -0.99336 22 109.99 -0.97469 ( 95.90%) -0.82300 ( 4.10%) -0.96847 23 113.72 -0.95540 ( 96.40%) -0.81312 ( 3.60%) -0.95027 24 125.28 -0.89959 ( 97.53%) -0.78444 ( 2.47%) -0.89674 25 132.69 -0.86664 ( 98.02%) -0.76743 ( 1.98%) -0.86468 26 141.74 -0.82893 ( 98.48%) -0.74787 ( 1.52%) -0.82769 27 163.51 -0.74801 ( 99.13%) -0.70555 ( 0.87%) -0.74764 28 166.63 -0.73738 ( 99.20%) -0.69995 ( 0.80%) -0.73707 29 176.09 -0.70646 ( 99.35%) -0.68359 ( 0.65%) -0.70631 30 184.80 -0.67960 ( 99.47%) -0.66929 ( 0.53%) -0.67954 31 186.58 -0.67428 ( 99.49%) -0.66645 ( 0.51%) -0.67424 32 196.31 -0.64621 ( 99.58%) -0.65139 ( 0.42%) -0.64623 33 199.66 -0.63692 ( 99.61%) -0.64637 ( 0.39%) -0.63695 34 202.40 -0.62945 ( 99.63%) -0.64234 ( 0.37%) -0.62950 35 204.57 -0.62361 ( 99.64%) -0.63918 ( 0.36%) -0.62367 36 212.73 -0.60229 ( 99.70%) -0.62759 ( 0.30%) -0.60237 37 219.32 -0.58578 ( 99.73%) -0.61855 ( 0.27%) -0.58587 38 226.75 -0.56785 ( 99.76%) -0.60869 ( 0.24%) -0.56794 39 234.52 -0.54981 ( 99.79%) -0.59870 ( 0.21%) -0.54991 40 238.64 -0.54054 ( 99.81%) -0.59354 ( 0.19%) -0.54064 41 252.45 -0.51085 ( 99.85%) -0.57687 ( 0.15%) -0.51095 42 259.62 -0.49621 ( 99.86%) -0.56858 ( 0.14%) -0.49631 43 268.21 -0.47934 ( 99.88%) -0.55894 ( 0.12%) -0.47943 44 272.54 -0.47110 ( 99.89%) -0.55420 ( 0.11%) -0.47119 45 280.32 -0.45668 ( 99.90%) -0.54585 ( 0.10%) -0.45677 46 282.92 -0.45197 ( 99.90%) -0.54311 ( 0.10%) -0.45206 47 288.86 -0.44145 ( 99.91%) -0.53696 ( 0.09%) -0.44153 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.261E+25 29660.926 173.050 188.279 ROT 0.952E+08 888.752 2.981 39.490 INT 0.248E+33 30549.678 176.031 227.769 TR 0.214E+29 1481.254 4.968 45.853 TOT 32030.9323 180.9991 273.6220 1144.8345 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.510445E-01 0.712866E+00 0.130007E+00 0.582860E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -150.489788830212 Eh :: ::.................................................:: :: total energy -151.072648604702 Eh :: :: zero point energy 0.661821885425 Eh :: :: G(RRHO) w/o ZPVE -0.078962110934 Eh :: :: G(RRHO) contrib. 0.582859774490 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -151.072648604702 Eh | | TOTAL ENTHALPY -150.359782179585 Eh | | TOTAL FREE ENERGY -150.489788830212 Eh | | GRADIENT NORM 0.000904262418 Eh/α | | HOMO-LUMO GAP 1.333386179338 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:28.922 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.511 sec * cpu-time: 0 d, 0 h, 4 min, 52.137 sec * ratio c/w: 10.246 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.234 sec * cpu-time: 0 d, 0 h, 0 min, 2.772 sec * ratio c/w: 11.870 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.594 sec * cpu-time: 0 d, 0 h, 1 min, 19.036 sec * ratio c/w: 11.987 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 17.679 sec * cpu-time: 0 d, 0 h, 3 min, 27.671 sec * ratio c/w: 11.747 speedup