----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:58.959 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 251 : : # shells 145 : : # electrons 247 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -135.2623256 -0.135262E+03 0.869E-05 0.50 0.0 T 2 -135.2623256 0.112675E-08 0.527E-04 0.50 19.3 T 3 -135.2623256 -0.116208E-08 0.269E-05 0.50 380.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0526527 -28.6441 ... ... ... ... 118 2.0000 -0.3668123 -9.9815 119 2.0000 -0.3647207 -9.9246 120 2.0000 -0.3160725 -8.6008 121 2.0000 -0.3144853 -8.5576 122 2.0000 -0.2989116 -8.1338 123 1.6447 -0.2579320 -7.0187 124 1.3553 -0.2567999 -6.9879 (HOMO) 125 0.0001 -0.2383529 -6.4859 (LUMO) 126 0.0000 -0.2351337 -6.3983 127 0.0000 -0.2339167 -6.3652 128 -0.2244236 -6.1069 129 -0.2218636 -6.0372 ... ... ... 251 1.9497216 53.0546 ------------------------------------------------------------- HL-Gap 0.0184470 Eh 0.5020 eV Fermi-level -0.2524182 Eh -6.8686 eV SCC (total) 0 d, 0 h, 0 min, 0.178 sec SCC setup ... 0 min, 0.003 sec ( 1.537%) Dispersion ... 0 min, 0.002 sec ( 1.031%) classical contributions ... 0 min, 0.000 sec ( 0.145%) integral evaluation ... 0 min, 0.009 sec ( 5.267%) iterations ... 0 min, 0.112 sec ( 62.916%) molecular gradient ... 0 min, 0.051 sec ( 28.625%) printout ... 0 min, 0.001 sec ( 0.460%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.563183710967 Eh :: :: total w/o Gsasa/hb -133.519066985288 Eh :: :: gradient norm 0.079277723010 Eh/a0 :: :: HOMO-LUMO gap 0.501969758317 eV :: ::.................................................:: :: SCC energy -135.262325593458 Eh :: :: -> isotropic ES 0.082320795119 Eh :: :: -> anisotropic ES 0.026349287964 Eh :: :: -> anisotropic XC 0.079417278906 Eh :: :: -> dispersion -0.131145889009 Eh :: :: -> Gsolv -0.052037606263 Eh :: :: -> Gelec -0.007920880584 Eh :: :: -> Gsasa -0.048640605550 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.693924881152 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 288 : : ANC micro-cycles 20 : : degrees of freedom 282 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9624963691187108E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010028 0.010087 0.010090 0.010152 0.010234 0.010345 0.010379 0.010633 0.010800 0.010847 0.010884 Highest eigenvalues 1.879022 1.883311 1.886096 1.948924 1.949420 1.950412 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -135.2623256 -0.135262E+03 0.472E-05 0.50 0.0 T 2 -135.2623256 0.309086E-09 0.271E-04 0.50 37.7 T 3 -135.2623256 -0.321506E-09 0.247E-05 0.50 413.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.041 sec * total energy : -133.5631837 Eh change -0.1094236E-10 Eh gradient norm : 0.0792777 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3340639 α lambda -0.1805776E-01 maximum displ.: 0.0988088 α in ANC's #171, #177, #63, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -135.3525830 -0.135353E+03 0.694E-01 0.62 0.0 T 2 -135.3237376 0.288454E-01 0.281E+00 0.60 1.0 T 3 -135.3542491 -0.305115E-01 0.250E-01 0.66 1.0 T 4 -135.3527343 0.151479E-02 0.624E-01 0.65 1.0 T 5 -135.3541473 -0.141297E-02 0.239E-01 0.63 1.0 T 6 -135.3542295 -0.821765E-04 0.200E-01 0.65 1.0 T 7 -135.3543995 -0.170010E-03 0.393E-02 0.66 1.0 T 8 -135.3544080 -0.850717E-05 0.126E-02 0.65 1.0 T 9 -135.3544086 -0.607182E-06 0.726E-03 0.65 1.4 T 10 -135.3544084 0.188297E-06 0.155E-02 0.65 1.0 T 11 -135.3544094 -0.101506E-05 0.720E-03 0.65 1.4 T 12 -135.3544096 -0.141164E-06 0.933E-03 0.65 1.1 T 13 -135.3544100 -0.391720E-06 0.292E-03 0.65 3.5 T 14 -135.3544100 -0.725996E-07 0.224E-03 0.65 4.6 T 15 -135.3544100 0.795114E-08 0.275E-03 0.65 3.7 T 16 -135.3544101 -0.309579E-07 0.367E-04 0.65 27.8 T 17 -135.3544101 -0.582673E-09 0.233E-04 0.65 43.8 T SCC iter. ... 0 min, 0.548 sec gradient ... 0 min, 0.042 sec * total energy : -133.5737016 Eh change -0.1051790E-01 Eh gradient norm : 0.0333938 Eh/α predicted -0.1003739E-01 ( -4.57%) displ. norm : 0.3481901 α lambda -0.5786381E-02 maximum displ.: 0.0950370 α in ANC's #22, #45, #63, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -135.4074518 -0.135407E+03 0.311E-01 0.68 0.0 T 2 -135.3962254 0.112264E-01 0.165E+00 0.69 1.0 T 3 -135.4077995 -0.115741E-01 0.140E-01 0.70 1.0 T 4 -135.4078376 -0.381003E-04 0.113E-01 0.71 1.0 T 5 -135.4078768 -0.391670E-04 0.435E-02 0.71 1.0 T 6 -135.4078586 0.182085E-04 0.799E-02 0.71 1.0 T 7 -135.4078840 -0.254246E-04 0.125E-02 0.71 1.0 T 8 -135.4078850 -0.103971E-05 0.762E-03 0.71 1.3 T 9 -135.4078854 -0.318105E-06 0.493E-03 0.71 2.1 T 10 -135.4078861 -0.691385E-06 0.302E-03 0.71 3.4 T 11 -135.4078863 -0.250462E-06 0.203E-03 0.71 5.0 T 12 -135.4078865 -0.167814E-06 0.113E-03 0.71 9.0 T 13 -135.4078865 -0.417674E-07 0.709E-04 0.71 14.4 T 14 -135.4078865 -0.493537E-08 0.494E-04 0.71 20.6 T SCC iter. ... 0 min, 0.416 sec gradient ... 0 min, 0.052 sec * total energy : -133.5763715 Eh change -0.2669918E-02 Eh gradient norm : 0.0146380 Eh/α predicted -0.3245063E-02 ( 21.54%) displ. norm : 0.1693490 α lambda -0.9741194E-03 maximum displ.: 0.0701652 α in ANC's #22, #19, #45, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -135.4031107 -0.135403E+03 0.748E-02 0.71 0.0 T 2 -135.4028561 0.254543E-03 0.296E-01 0.72 1.0 T 3 -135.4031166 -0.260410E-03 0.516E-02 0.73 1.0 T 4 -135.4031124 0.416784E-05 0.541E-02 0.72 1.0 T 5 -135.4031245 -0.121341E-04 0.866E-03 0.72 1.2 T 6 -135.4031232 0.134666E-05 0.213E-02 0.72 1.0 T 7 -135.4031254 -0.218128E-05 0.321E-03 0.73 3.2 T 8 -135.4031255 -0.116519E-06 0.192E-03 0.73 5.3 T 9 -135.4031255 -0.213068E-07 0.125E-03 0.72 8.2 T 10 -135.4031255 -0.299565E-07 0.735E-04 0.73 13.9 T 11 -135.4031255 -0.122554E-07 0.578E-04 0.72 17.6 T SCC iter. ... 0 min, 0.420 sec gradient ... 0 min, 0.052 sec * total energy : -133.5770182 Eh change -0.6467091E-03 Eh gradient norm : 0.0059794 Eh/α predicted -0.5011240E-03 ( -22.51%) displ. norm : 0.1830181 α lambda -0.3717626E-03 maximum displ.: 0.0877440 α in ANC's #22, #19, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -135.3980166 -0.135398E+03 0.390E-02 0.73 0.0 T 2 -135.3980032 0.134196E-04 0.801E-02 0.73 1.0 T 3 -135.3980126 -0.939595E-05 0.541E-02 0.74 1.0 T 4 -135.3980182 -0.561732E-05 0.336E-02 0.73 1.0 T 5 -135.3980217 -0.348095E-05 0.506E-03 0.73 2.0 T 6 -135.3980212 0.439192E-06 0.133E-02 0.73 1.0 T 7 -135.3980221 -0.875288E-06 0.220E-03 0.73 4.6 T 8 -135.3980222 -0.723522E-07 0.182E-03 0.73 5.6 T 9 -135.3980222 -0.367050E-07 0.152E-03 0.73 6.7 T 10 -135.3980223 -0.576589E-07 0.899E-04 0.73 11.4 T 11 -135.3980223 -0.236039E-07 0.618E-04 0.73 16.5 T SCC iter. ... 0 min, 0.376 sec gradient ... 0 min, 0.047 sec * total energy : -133.5772599 Eh change -0.2416710E-03 Eh gradient norm : 0.0030872 Eh/α predicted -0.1921090E-03 ( -20.51%) displ. norm : 0.1513267 α lambda -0.1406327E-03 maximum displ.: 0.0732170 α in ANC's #19, #22, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -135.3972878 -0.135397E+03 0.434E-02 0.74 0.0 T 2 -135.3970889 0.198890E-03 0.206E-01 0.74 1.0 T 3 -135.3972895 -0.200623E-03 0.312E-02 0.74 1.0 T 4 -135.3972921 -0.256531E-05 0.217E-02 0.74 1.0 T 5 -135.3972874 0.473168E-05 0.457E-02 0.74 1.0 T 6 -135.3972939 -0.658183E-05 0.212E-03 0.74 4.8 T 7 -135.3972940 -0.659902E-07 0.143E-03 0.74 7.1 T 8 -135.3972940 -0.225244E-07 0.125E-03 0.74 8.1 T 9 -135.3972940 -0.178599E-07 0.847E-04 0.74 12.1 T 10 -135.3972941 -0.249711E-07 0.601E-04 0.74 17.0 T SCC iter. ... 0 min, 0.321 sec gradient ... 0 min, 0.041 sec * total energy : -133.5773621 Eh change -0.1022279E-03 Eh gradient norm : 0.0027949 Eh/α predicted -0.7193581E-04 ( -29.63%) displ. norm : 0.1787363 α lambda -0.1178167E-03 maximum displ.: 0.0887339 α in ANC's #19, #11, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -135.3980582 -0.135398E+03 0.368E-02 0.74 0.0 T 2 -135.3980358 0.223585E-04 0.861E-02 0.74 1.0 T 3 -135.3980495 -0.136604E-04 0.509E-02 0.74 1.0 T 4 -135.3980558 -0.637726E-05 0.313E-02 0.74 1.0 T 5 -135.3980588 -0.290607E-05 0.182E-02 0.74 1.0 T 6 -135.3980601 -0.139160E-05 0.319E-03 0.74 3.2 T 7 -135.3980602 -0.923872E-07 0.115E-03 0.74 8.9 T 8 -135.3980602 -0.119954E-07 0.960E-04 0.74 10.6 T 9 -135.3980603 -0.103876E-07 0.611E-04 0.74 16.7 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.049 sec * total energy : -133.5774437 Eh change -0.8155531E-04 Eh gradient norm : 0.0027286 Eh/α predicted -0.6080497E-04 ( -25.44%) displ. norm : 0.1427669 α lambda -0.6921861E-04 maximum displ.: 0.0666868 α in ANC's #11, #19, #15, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -135.3994404 -0.135399E+03 0.328E-02 0.74 0.0 T 2 -135.3993533 0.871617E-04 0.136E-01 0.74 1.0 T 3 -135.3994411 -0.877747E-04 0.233E-02 0.74 1.0 T 4 -135.3994407 0.398240E-06 0.234E-02 0.74 1.0 T 5 -135.3994411 -0.402898E-06 0.254E-02 0.74 1.0 T 6 -135.3994431 -0.205046E-05 0.164E-03 0.74 6.2 T 7 -135.3994431 -0.257627E-07 0.591E-04 0.74 17.3 T 8 -135.3994431 -0.638107E-08 0.517E-04 0.74 19.7 T SCC iter. ... 0 min, 0.292 sec gradient ... 0 min, 0.048 sec * total energy : -133.5774947 Eh change -0.5104341E-04 Eh gradient norm : 0.0023843 Eh/α predicted -0.3531723E-04 ( -30.81%) displ. norm : 0.1557198 α lambda -0.6233355E-04 maximum displ.: 0.0762228 α in ANC's #11, #19, #2, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -135.4006195 -0.135401E+03 0.272E-02 0.74 0.0 T 2 -135.4006111 0.835654E-05 0.567E-02 0.74 1.0 T 3 -135.4006175 -0.637000E-05 0.318E-02 0.74 1.0 T 4 -135.4006176 -0.605474E-07 0.254E-02 0.74 1.0 T 5 -135.4006202 -0.262808E-05 0.480E-03 0.74 2.1 T 6 -135.4006202 -0.304804E-07 0.504E-03 0.74 2.0 T 7 -135.4006204 -0.145073E-06 0.628E-04 0.74 16.3 T 8 -135.4006204 -0.487671E-08 0.627E-04 0.74 16.3 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.051 sec * total energy : -133.5775421 Eh change -0.4734674E-04 Eh gradient norm : 0.0018676 Eh/α predicted -0.3192374E-04 ( -32.57%) displ. norm : 0.2928932 α lambda -0.6515416E-04 maximum displ.: 0.1407593 α in ANC's #11, #2, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -135.4010020 -0.135401E+03 0.480E-02 0.73 0.0 T 2 -135.4009624 0.396520E-04 0.938E-02 0.73 1.0 T 3 -135.4009891 -0.267616E-04 0.594E-02 0.73 1.0 T 4 -135.4009988 -0.968122E-05 0.326E-02 0.73 1.0 T 5 -135.4010025 -0.370431E-05 0.230E-02 0.73 1.0 T 6 -135.4010043 -0.175766E-05 0.267E-03 0.73 3.8 T 7 -135.4010044 -0.914000E-07 0.143E-03 0.73 7.2 T 8 -135.4010044 -0.211029E-07 0.120E-03 0.73 8.5 T 9 -135.4010044 -0.179967E-07 0.867E-04 0.73 11.8 T 10 -135.4010044 -0.214429E-07 0.523E-04 0.73 19.5 T SCC iter. ... 0 min, 0.291 sec gradient ... 0 min, 0.047 sec * total energy : -133.5776068 Eh change -0.6470301E-04 Eh gradient norm : 0.0025470 Eh/α predicted -0.3382025E-04 ( -47.73%) displ. norm : 0.1519309 α lambda -0.5319137E-04 maximum displ.: 0.0694546 α in ANC's #11, #2, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -135.4012380 -0.135401E+03 0.255E-02 0.73 0.0 T 2 -135.4012216 0.163282E-04 0.606E-02 0.73 1.0 T 3 -135.4012359 -0.142838E-04 0.260E-02 0.73 1.0 T 4 -135.4012362 -0.251937E-06 0.226E-02 0.73 1.0 T 5 -135.4012374 -0.128644E-05 0.195E-02 0.73 1.0 T 6 -135.4012386 -0.119658E-05 0.136E-03 0.73 7.5 T 7 -135.4012387 -0.240983E-07 0.531E-04 0.73 19.2 T 8 -135.4012387 -0.395872E-08 0.495E-04 0.73 20.6 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.047 sec * total energy : -133.5776489 Eh change -0.4211848E-04 Eh gradient norm : 0.0023345 Eh/α predicted -0.2721326E-04 ( -35.39%) displ. norm : 0.3202816 α lambda -0.8725148E-04 maximum displ.: 0.1412859 α in ANC's #11, #2, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -135.3992339 -0.135399E+03 0.506E-02 0.73 0.0 T 2 -135.3992212 0.127284E-04 0.662E-02 0.73 1.0 T 3 -135.3992042 0.170228E-04 0.876E-02 0.73 1.0 T 4 -135.3992193 -0.151508E-04 0.556E-02 0.73 1.0 T 5 -135.3992350 -0.157084E-04 0.107E-02 0.73 1.0 T 6 -135.3992354 -0.406507E-06 0.708E-03 0.73 1.4 T 7 -135.3992357 -0.232453E-06 0.149E-03 0.73 6.8 T 8 -135.3992357 -0.617823E-08 0.678E-04 0.73 15.0 T 9 -135.3992357 -0.553945E-08 0.375E-04 0.73 27.2 T SCC iter. ... 0 min, 0.297 sec gradient ... 0 min, 0.046 sec * total energy : -133.5777018 Eh change -0.5290739E-04 Eh gradient norm : 0.0027329 Eh/α predicted -0.4810540E-04 ( -9.08%) displ. norm : 0.1388113 α lambda -0.3999228E-04 maximum displ.: 0.0658012 α in ANC's #2, #6, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -135.4000711 -0.135400E+03 0.270E-02 0.73 0.0 T 2 -135.4000296 0.415162E-04 0.112E-01 0.73 1.0 T 3 -135.4000717 -0.420887E-04 0.192E-02 0.73 1.0 T 4 -135.4000720 -0.256158E-06 0.167E-02 0.73 1.0 T 5 -135.4000718 0.199152E-06 0.129E-02 0.73 1.0 T 6 -135.4000726 -0.823017E-06 0.232E-03 0.73 4.4 T 7 -135.4000726 -0.504030E-07 0.653E-04 0.73 15.6 T 8 -135.4000726 -0.315043E-08 0.498E-04 0.73 20.5 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.050 sec * total energy : -133.5777255 Eh change -0.2365630E-04 Eh gradient norm : 0.0020387 Eh/α predicted -0.2038200E-04 ( -13.84%) displ. norm : 0.1087167 α lambda -0.2132324E-04 maximum displ.: 0.0547657 α in ANC's #2, #6, #11, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -135.4001137 -0.135400E+03 0.210E-02 0.74 0.0 T 2 -135.4000626 0.511172E-04 0.102E-01 0.73 1.0 T 3 -135.4001149 -0.522832E-04 0.975E-03 0.74 1.0 T 4 -135.4001132 0.166575E-05 0.207E-02 0.74 1.0 T 5 -135.4001146 -0.137012E-05 0.131E-02 0.74 1.0 T 6 -135.4001151 -0.506648E-06 0.918E-04 0.74 11.1 T 7 -135.4001151 -0.152631E-07 0.550E-04 0.73 18.6 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.050 sec * total energy : -133.5777421 Eh change -0.1659620E-04 Eh gradient norm : 0.0012592 Eh/α predicted -0.1079045E-04 ( -34.98%) displ. norm : 0.1549556 α lambda -0.2369974E-04 maximum displ.: 0.0851863 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -135.4009018 -0.135401E+03 0.286E-02 0.74 0.0 T 2 -135.4008138 0.879831E-04 0.144E-01 0.74 1.0 T 3 -135.4009038 -0.899398E-04 0.148E-02 0.74 1.0 T 4 -135.4009033 0.437507E-06 0.168E-02 0.74 1.0 T 5 -135.4009038 -0.497920E-06 0.136E-02 0.74 1.0 T 6 -135.4009045 -0.670073E-06 0.359E-03 0.74 2.8 T 7 -135.4009046 -0.658829E-07 0.138E-03 0.74 7.4 T 8 -135.4009046 -0.169638E-07 0.990E-04 0.74 10.3 T 9 -135.4009046 -0.128856E-07 0.699E-04 0.74 14.6 T SCC iter. ... 0 min, 0.296 sec gradient ... 0 min, 0.046 sec * total energy : -133.5777627 Eh change -0.2067513E-04 Eh gradient norm : 0.0016110 Eh/α predicted -0.1198109E-04 ( -42.05%) displ. norm : 0.0756307 α lambda -0.9212741E-05 maximum displ.: 0.0456514 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -135.4004871 -0.135400E+03 0.113E-02 0.74 0.0 T 2 -135.4004772 0.991495E-05 0.533E-02 0.74 1.0 T 3 -135.4004873 -0.101205E-04 0.700E-03 0.74 1.5 T 4 -135.4004873 0.441096E-07 0.694E-03 0.74 1.5 T 5 -135.4004868 0.461913E-06 0.123E-02 0.74 1.0 T 6 -135.4004875 -0.663661E-06 0.861E-04 0.74 11.8 T 7 -135.4004875 -0.972781E-08 0.312E-04 0.74 32.7 T SCC iter. ... 0 min, 0.253 sec gradient ... 0 min, 0.043 sec * total energy : -133.5777748 Eh change -0.1206824E-04 Eh gradient norm : 0.0012719 Eh/α predicted -0.4621980E-05 ( -61.70%) displ. norm : 0.1429604 α lambda -0.2098878E-04 maximum displ.: 0.0787427 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -135.4007875 -0.135401E+03 0.256E-02 0.74 0.0 T 2 -135.4007144 0.730951E-04 0.132E-01 0.74 1.0 T 3 -135.4007889 -0.745266E-04 0.147E-02 0.74 1.0 T 4 -135.4007893 -0.360777E-06 0.115E-02 0.74 1.0 T 5 -135.4007888 0.511405E-06 0.155E-02 0.74 1.0 T 6 -135.4007897 -0.932774E-06 0.287E-03 0.74 3.6 T 7 -135.4007898 -0.510226E-07 0.101E-03 0.74 10.1 T 8 -135.4007898 -0.537719E-08 0.483E-04 0.74 21.1 T 9 -135.4007898 -0.190866E-08 0.263E-04 0.74 38.8 T SCC iter. ... 0 min, 0.239 sec gradient ... 0 min, 0.049 sec * total energy : -133.5777973 Eh change -0.2245336E-04 Eh gradient norm : 0.0011108 Eh/α predicted -0.1059216E-04 ( -52.83%) displ. norm : 0.1539601 α lambda -0.1535858E-04 maximum displ.: 0.0928256 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -135.3997961 -0.135400E+03 0.188E-02 0.73 0.0 T 2 -135.3997728 0.232753E-04 0.875E-02 0.73 1.0 T 3 -135.3997968 -0.240153E-04 0.901E-03 0.73 1.1 T 4 -135.3997962 0.607824E-06 0.118E-02 0.73 1.0 T 5 -135.3997960 0.205715E-06 0.138E-02 0.73 1.0 T 6 -135.3997970 -0.966746E-06 0.188E-03 0.73 5.4 T 7 -135.3997970 -0.318850E-07 0.497E-04 0.73 20.5 T 8 -135.3997970 -0.380282E-08 0.392E-04 0.73 26.0 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.039 sec * total energy : -133.5778132 Eh change -0.1594316E-04 Eh gradient norm : 0.0011195 Eh/α predicted -0.7762021E-05 ( -51.31%) displ. norm : 0.1238392 α lambda -0.1040464E-04 maximum displ.: 0.0761967 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -135.3998192 -0.135400E+03 0.145E-02 0.73 0.0 T 2 -135.3997951 0.241064E-04 0.714E-02 0.73 1.0 T 3 -135.3998198 -0.246306E-04 0.667E-03 0.73 1.5 T 4 -135.3998196 0.132345E-06 0.776E-03 0.73 1.3 T 5 -135.3998198 -0.205916E-06 0.256E-03 0.73 4.0 T 6 -135.3998198 -0.116563E-07 0.196E-03 0.73 5.2 T 7 -135.3998199 -0.167728E-07 0.329E-04 0.73 31.0 T 8 -135.3998199 -0.104228E-08 0.308E-04 0.73 33.2 T SCC iter. ... 0 min, 0.291 sec gradient ... 0 min, 0.049 sec * total energy : -133.5778266 Eh change -0.1339788E-04 Eh gradient norm : 0.0010422 Eh/α predicted -0.5240214E-05 ( -60.89%) displ. norm : 0.1722034 α lambda -0.1642531E-04 maximum displ.: 0.1069752 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -135.4002893 -0.135400E+03 0.145E-02 0.73 0.0 T 2 -135.4002820 0.726937E-05 0.429E-02 0.73 1.0 T 3 -135.4002893 -0.725698E-05 0.117E-02 0.73 1.0 T 4 -135.4002890 0.331530E-06 0.131E-02 0.73 1.0 T 5 -135.4002889 0.370372E-07 0.123E-02 0.73 1.0 T 6 -135.4002896 -0.686497E-06 0.809E-04 0.73 12.6 T 7 -135.4002896 -0.134670E-07 0.259E-04 0.73 39.3 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.047 sec * total energy : -133.5778474 Eh change -0.2082991E-04 Eh gradient norm : 0.0006467 Eh/α predicted -0.8323958E-05 ( -60.04%) displ. norm : 0.2487524 α lambda -0.2052114E-04 maximum displ.: 0.1549036 α in ANC's #2, #6, #4, ... * RMSD in coord.: 0.2515847 α energy gain -0.1466372E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9503455946995945E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010029 0.010093 0.010107 0.010187 0.010282 0.010391 0.010411 0.010734 0.010915 0.010979 0.011019 Highest eigenvalues 1.966981 1.967319 1.969594 2.029242 2.030014 2.033054 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -135.4002919 -0.135400E+03 0.224E-02 0.73 0.0 T 2 -135.4002745 0.173887E-04 0.764E-02 0.73 1.0 T 3 -135.4002919 -0.174521E-04 0.173E-02 0.73 1.0 T 4 -135.4002917 0.185512E-06 0.169E-02 0.73 1.0 T 5 -135.4002925 -0.741866E-06 0.478E-03 0.73 2.1 T 6 -135.4002926 -0.754118E-07 0.410E-03 0.73 2.5 T 7 -135.4002927 -0.101218E-06 0.435E-04 0.73 23.5 T 8 -135.4002927 -0.240081E-08 0.381E-04 0.73 26.8 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.047 sec * total energy : -133.5778717 Eh change -0.2423797E-04 Eh gradient norm : 0.0008311 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0250433 α lambda -0.7678277E-06 maximum displ.: 0.0131719 α in ANC's #2, #36, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -135.4005050 -0.135401E+03 0.147E-02 0.73 0.0 T 2 -135.4004779 0.271561E-04 0.909E-02 0.74 1.0 T 3 -135.4005057 -0.278588E-04 0.285E-03 0.73 3.6 T 4 -135.4005057 0.592017E-07 0.398E-03 0.73 2.6 T 5 -135.4005057 -0.973387E-09 0.381E-03 0.73 2.7 T 6 -135.4005057 -0.684451E-07 0.105E-03 0.73 9.7 T 7 -135.4005057 -0.647651E-08 0.152E-04 0.73 67.3 T 8 -135.4005057 -0.480640E-09 0.132E-04 0.73 77.0 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.045 sec * total energy : -133.5778773 Eh change -0.5670813E-05 Eh gradient norm : 0.0004233 Eh/α predicted -0.2574821E-05 ( -54.60%) displ. norm : 0.0631161 α lambda -0.8106871E-05 maximum displ.: 0.0334411 α in ANC's #2, #6, #36, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -135.4006072 -0.135401E+03 0.130E-02 0.73 0.0 T 2 -135.4005871 0.201154E-04 0.645E-02 0.73 1.0 T 3 -135.4006077 -0.206137E-04 0.600E-03 0.73 1.7 T 4 -135.4006076 0.332883E-07 0.487E-03 0.73 2.1 T 5 -135.4006077 -0.988908E-07 0.217E-03 0.73 4.7 T 6 -135.4006077 0.596967E-08 0.294E-03 0.73 3.5 T 7 -135.4006078 -0.322290E-07 0.314E-04 0.73 32.6 T 8 -135.4006078 -0.951275E-09 0.249E-04 0.73 41.0 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.044 sec * total energy : -133.5778857 Eh change -0.8378628E-05 Eh gradient norm : 0.0008665 Eh/α predicted -0.4063403E-05 ( -51.50%) displ. norm : 0.0721880 α lambda -0.6191360E-05 maximum displ.: 0.0409781 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -135.4003724 -0.135400E+03 0.193E-02 0.73 0.0 T 2 -135.4003197 0.526880E-04 0.112E-01 0.74 1.0 T 3 -135.4003737 -0.540165E-04 0.542E-03 0.73 1.9 T 4 -135.4003721 0.158527E-05 0.202E-02 0.73 1.0 T 5 -135.4003737 -0.154830E-05 0.376E-03 0.73 2.7 T 6 -135.4003737 -0.800831E-07 0.135E-03 0.73 7.5 T 7 -135.4003737 -0.113498E-07 0.283E-04 0.73 36.1 T 8 -135.4003738 -0.148503E-08 0.193E-04 0.73 52.8 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.044 sec * total energy : -133.5778926 Eh change -0.6888858E-05 Eh gradient norm : 0.0008112 Eh/α predicted -0.3104808E-05 ( -54.93%) displ. norm : 0.0820943 α lambda -0.5996381E-05 maximum displ.: 0.0487871 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -135.4002535 -0.135400E+03 0.190E-02 0.73 0.0 T 2 -135.4002128 0.407130E-04 0.104E-01 0.74 1.0 T 3 -135.4002545 -0.417652E-04 0.715E-03 0.73 1.4 T 4 -135.4002540 0.563314E-06 0.119E-02 0.73 1.0 T 5 -135.4002537 0.272145E-06 0.157E-02 0.73 1.0 T 6 -135.4002546 -0.948978E-06 0.115E-03 0.73 8.9 T 7 -135.4002547 -0.174489E-07 0.306E-04 0.73 33.3 T 8 -135.4002547 -0.109998E-08 0.239E-04 0.73 42.7 T SCC iter. ... 0 min, 0.294 sec gradient ... 0 min, 0.053 sec * total energy : -133.5778992 Eh change -0.6595113E-05 Eh gradient norm : 0.0006294 Eh/α predicted -0.3008009E-05 ( -54.39%) displ. norm : 0.0795899 α lambda -0.5377783E-05 maximum displ.: 0.0496119 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -135.4003426 -0.135400E+03 0.137E-02 0.73 0.0 T 2 -135.4003239 0.187000E-04 0.614E-02 0.74 1.0 T 3 -135.4003430 -0.191060E-04 0.781E-03 0.74 1.3 T 4 -135.4003427 0.287925E-06 0.100E-02 0.74 1.0 T 5 -135.4003426 0.111768E-06 0.137E-02 0.74 1.0 T 6 -135.4003432 -0.580834E-06 0.865E-04 0.74 11.8 T 7 -135.4003432 -0.112553E-07 0.586E-04 0.74 17.4 T SCC iter. ... 0 min, 0.267 sec gradient ... 0 min, 0.052 sec * total energy : -133.5779047 Eh change -0.5454706E-05 Eh gradient norm : 0.0005582 Eh/α predicted -0.2698015E-05 ( -50.54%) displ. norm : 0.0666162 α lambda -0.4403648E-05 maximum displ.: 0.0430937 α in ANC's #2, #6, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -135.4003916 -0.135400E+03 0.188E-02 0.73 0.0 T 2 -135.4003429 0.487243E-04 0.107E-01 0.74 1.0 T 3 -135.4003927 -0.498459E-04 0.673E-03 0.73 1.5 T 4 -135.4003922 0.506455E-06 0.120E-02 0.73 1.0 T 5 -135.4003924 -0.124518E-06 0.129E-02 0.74 1.0 T 6 -135.4003929 -0.523945E-06 0.611E-04 0.74 16.7 T 7 -135.4003929 -0.462427E-08 0.283E-04 0.73 36.1 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.052 sec * total energy : -133.5779096 Eh change -0.4986242E-05 Eh gradient norm : 0.0005394 Eh/α predicted -0.2207303E-05 ( -55.73%) displ. norm : 0.0681209 α lambda -0.4545659E-05 maximum displ.: 0.0439333 α in ANC's #2, #6, #9, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 27 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0147259 Eh -9.2407 kcal/mol total RMSD : 0.2688422 a0 0.1423 Å total power (kW/mol): -1.4319608 (step) -4.1297 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.362 sec optimizer setup ... 0 min, 0.001 sec ( 0.008%) model hessian ... 0 min, 0.309 sec ( 3.300%) ANC generation ... 0 min, 0.052 sec ( 0.558%) coordinate transformation ... 0 min, 0.001 sec ( 0.015%) single point calculation ... 0 min, 8.926 sec ( 95.340%) optimization log ... 0 min, 0.061 sec ( 0.655%) hessian update ... 0 min, 0.002 sec ( 0.022%) rational function ... 0 min, 0.005 sec ( 0.057%) ================ final structure: ================ 96 xtb: 6.5.1 (b24c23e) N -3.60339498292671 -3.53493730751664 2.13148087253816 C -3.15083352070732 -4.41985311327036 1.08183896636709 C -2.65375131023768 -5.73191752958761 1.69234183043452 N -3.52071325314453 -6.13771876567994 2.79287274243587 C -4.75522431333802 -6.74712064249397 2.31096559280021 C -5.86196731470605 -6.59245220285728 3.35769339630482 N -5.82052067942728 -5.25304377054122 3.90303387343036 Mo -4.05743033349858 -4.39730612236375 3.82851666501922 N -2.54860248091492 -4.90791344594055 4.98406206885316 C -1.90955487987534 -6.16077693294255 4.64626735952927 C -2.82376274127694 -6.99419929686065 3.74384743992332 H -1.68510743491606 -6.76771825240109 5.53599362587720 H -0.94306105704540 -5.98710869057514 4.13306376148005 H -3.58025295503940 -7.46185693564490 4.37705197762553 H -2.25338802779365 -7.78624053390907 3.23287312039452 H -6.82095890998447 -6.81250242924733 2.86651706084460 H -5.73300054165502 -7.35142517167748 4.15192599021692 H -5.06229657140295 -6.19382954046245 1.41932383382506 H -4.60366453752794 -7.80435845716152 2.04181845127009 H -2.32171099015597 -3.98787191370503 0.50348333009030 H -3.96606358352521 -4.62746288940944 0.36118483921522 H -1.66250772592884 -5.54894306588428 2.11087500928912 H -2.57683331913252 -6.52149165035460 0.92835752313804 C -3.86441633759229 -1.76331278848296 0.36736479346785 C -3.56776358865872 -2.13425932670984 1.82797626282814 C -2.23292925990148 -1.45210338930299 2.29929482920668 C -1.00682831924401 -2.09226741256981 1.74412096903206 C -0.43775143341997 -3.17486101855600 2.41186188907224 C 0.67924130749397 -3.80946732354394 1.90548715128072 C 1.26453513554735 -3.37523643933197 0.71944341589201 C 2.48587639180161 -4.04318994481543 0.18574499714378 Cl 3.97402573566218 -3.26449339034741 0.87413085887602 C 0.70962373420574 -2.28259203813215 0.06103219921184 C -0.41071660243998 -1.65074874133778 0.56660997033838 C -7.90746600345747 -5.59936040228293 5.23785575431050 C -7.09366070694702 -4.71502136137432 4.27900101343314 C -7.95244790625049 -4.34844294508884 3.02265577724977 C -9.01035634851043 -3.34779948635824 3.34595622128252 C -10.31782868129759 -3.73439202872730 3.62352578693272 C -11.28028953128754 -2.79964729436797 3.95478506665485 C -10.96289046405307 -1.44691906287391 4.01584085629197 C -11.99828672751409 -0.43964961557063 4.38570486328755 Cl -12.04893061253792 -0.23504493892978 6.18751498250204 C -9.65555219482265 -1.05502824303381 3.74500142184324 C -8.69768084555695 -1.99263079724652 3.41332286010982 C -0.59070741385052 -4.47481143649025 6.50482168605457 C -2.07931984452301 -4.27215605252263 6.18207626209304 C -2.94785304413036 -4.64312044852332 7.44042083838995 C -3.13567404121110 -6.11177915173948 7.60604896783532 C -2.31033917891972 -6.87711487896090 8.42417956868020 C -2.48733093407552 -8.24400611041525 8.52608533827434 C -3.50492434756129 -8.87982138528452 7.82205196881541 C -3.68024527859882 -10.35764225316895 7.90665258853449 Cl -2.76092974279755 -11.16148284883951 6.56382197463235 C -4.33647068510026 -8.11516443302243 7.00890463554317 C -4.15720242313384 -6.74983007887716 6.90455429872824 H -4.77953805141404 -2.25241269719205 0.03933881540275 H -4.00236647124052 -0.68720011912214 0.28328409842248 H -3.05564713875465 -2.05861382132603 -0.29571186498425 H -4.35590387941454 -1.66568590092779 2.43702145028890 H -2.27361158110540 -0.39727229904498 2.02215376456744 H -2.20615268405619 -1.53881581629025 3.38851183596263 H -0.89948004616730 -3.51650561006567 3.32982640454462 H 1.11390677246692 -4.64862793836462 2.43176094486591 H 2.57559519975824 -3.93918745828373 -0.89443569410596 H 2.54452331208545 -5.09086733619194 0.47658976672623 H 1.16356260000502 -1.92597204634634 -0.85304754071694 H -0.82418427443290 -0.80050338005399 0.04258716190374 H -8.78576208059048 -5.05827561225710 5.58298824411661 H -8.23413782970987 -6.51569379093547 4.75119044437284 H -7.30105839754666 -5.86399390651254 6.10195602334492 H -6.88487142992273 -3.77196704092987 4.80235761852963 H -7.25747468562227 -3.93670991365172 2.28479232337754 H -8.40448064611702 -5.25395895853348 2.61531638158538 H -10.58728418214673 -4.77970709383147 3.57198810781032 H -12.29140541626372 -3.11939539674370 4.16421809298943 H -11.77628285247786 0.54784478269249 3.98456104997290 H -13.00068733271232 -0.75362745227555 4.09867710366410 H -9.39448427059618 -0.00718900227766 3.78911840180061 H -7.68966335780688 -1.67480268642587 3.18527728934042 H -0.29932497409568 -3.81183742546506 7.31712756254107 H 0.01947513816318 -4.23553763263338 5.63632778160022 H -0.38108678115400 -5.49825360045177 6.80490054378389 H -2.22633911696485 -3.18926911527253 6.03994985332199 H -3.92862201603950 -4.18326205393567 7.29720994154880 H -2.47521442347546 -4.21070995492526 8.32365706244149 H -1.52016179867740 -6.39891539300385 8.98617924730147 H -1.83377434780617 -8.82648375894866 9.16061309651523 H -4.71719220292207 -10.66130351666372 7.77200875208089 H -3.27531453504036 -10.77216706999473 8.82844294427456 H -5.13094853089272 -8.60338331737469 6.46073997568275 H -4.79377989341490 -6.15488123341177 6.25922306709263 N -4.68316260848619 -2.39545467821663 5.00654858765461 H -4.96837587141203 -2.59702356228279 5.96059949258284 H -5.45945070606501 -1.93239701479339 4.54360526433699 H -3.91071095108543 -1.73733045041706 5.04681320472412 Bond Distances (Angstroems) --------------------------- N1-C2=1.4456 N1-Mo8=1.9570 N1-C25=1.4336 C2-N1=1.4456 C2-C3=1.5301 C2-H20=1.0993 C2-H21=1.1077 C3-C2=1.5301 C3-N4=1.4586 C3-H22=1.0914 C3-H23=1.1014 N4-C3=1.4586 N4-C5=1.4586 N4-Mo8=2.0952 N4-C11=1.4573 C5-N4=1.4586 C5-C6=1.5312 C5-H18=1.0934 C5-H19=1.1014 C6-C5=1.5312 C6-N7=1.4468 C6-H16=1.0997 C6-H17=1.1061 N7-C6=1.4468 N7-Mo8=1.9612 N7-C36=1.4324 Mo8-N1=1.9570 Mo8-N4=2.0952 Mo8-N7=1.9612 Mo8-N9=1.9679 Mo8-N93=2.4056 N9-Mo8=1.9679 N9-C10=1.4464 N9-C47=1.4351 C10-N9=1.4464 C10-C11=1.5313 C10-H12=1.1002 C10-H13=1.1080 C11-N4=1.4573 C11-C10=1.5313 C11-H14=1.0918 C11-H15=1.1017 H12-C10=1.1002 H13-C10=1.1080 H14-C11=1.0918 H15-C11=1.1017 H16-C6=1.0997 H17-C6=1.1061 H18-C5=1.0934 H19-C5=1.1014 H20-C2=1.0993 H21-C2=1.1077 H22-C3=1.0914 H23-C3=1.1014 C24-C25=1.5359 C24-H57=1.0882 C24-H58=1.0882 C24-H59=1.0867 C25-N1=1.4336 C25-C24=1.5359 C25-C26=1.5714 C25-H60=1.1008 C26-C25=1.5714 C26-C27=1.4904 C26-H61=1.0914 C26-H62=1.0930 C27-C26=1.4904 C27-C28=1.3935 C27-C34=1.3917 C28-C27=1.3935 C28-C29=1.3809 C28-H63=1.0829 C29-C28=1.3809 C29-C30=1.3921 C29-H64=1.0817 C30-C29=1.3921 C30-C31=1.4909 C30-C33=1.3912 C31-C30=1.4909 C31-Cl32=1.8152 C31-H65=1.0889 C31-H66=1.0889 Cl32-C31=1.8152 C33-C30=1.3912 C33-C34=1.3820 C33-H67=1.0811 C34-C27=1.3917 C34-C33=1.3820 C34-H68=1.0810 C35-C36=1.5374 C35-H69=1.0878 C35-H70=1.0878 C35-H71=1.0883 C36-N7=1.4324 C36-C35=1.5374 C36-C37=1.5653 C36-H72=1.0986 C37-C36=1.5653 C37-C38=1.4916 C37-H73=1.0941 C37-H74=1.0910 C38-C37=1.4916 C38-C39=1.3914 C38-C45=1.3924 C39-C38=1.3914 C39-C40=1.3820 C39-H75=1.0807 C40-C39=1.3820 C40-C41=1.3908 C40-H76=1.0810 C41-C40=1.3908 C41-C42=1.4911 C41-C44=1.3914 C42-C41=1.4911 C42-Cl43=1.8141 C42-H77=1.0887 C42-H78=1.0889 Cl43-C42=1.8141 C44-C41=1.3914 C44-C45=1.3808 C44-H79=1.0808 C45-C38=1.3924 C45-C44=1.3808 C45-H80=1.0813 C46-C47=1.5366 C46-H81=1.0882 C46-H82=1.0881 C46-H83=1.0869 C47-N9=1.4351 C47-C46=1.5366 C47-C48=1.5733 C47-H84=1.1020 C48-C47=1.5733 C48-C49=1.4899 C48-H85=1.0927 C48-H86=1.0911 C49-C48=1.4899 C49-C50=1.3915 C49-C56=1.3938 C50-C49=1.3915 C50-C51=1.3821 C50-H87=1.0812 C51-C50=1.3821 C51-C52=1.3912 C51-H88=1.0812 C52-C51=1.3912 C52-C53=1.4906 C52-C55=1.3919 C53-C52=1.4906 C53-Cl54=1.8151 C53-H89=1.0889 C53-H90=1.0888 Cl54-C53=1.8151 C55-C52=1.3919 C55-C56=1.3810 C55-H91=1.0817 C56-C49=1.3938 C56-C55=1.3810 C56-H92=1.0843 H57-C24=1.0882 H58-C24=1.0882 H59-C24=1.0867 H60-C25=1.1008 H61-C26=1.0914 H62-C26=1.0930 H63-C28=1.0829 H64-C29=1.0817 H65-C31=1.0889 H66-C31=1.0889 H67-C33=1.0811 H68-C34=1.0810 H69-C35=1.0878 H70-C35=1.0878 H71-C35=1.0883 H72-C36=1.0986 H73-C37=1.0941 H74-C37=1.0910 H75-C39=1.0807 H76-C40=1.0810 H77-C42=1.0887 H78-C42=1.0889 H79-C44=1.0808 H80-C45=1.0813 H81-C46=1.0882 H82-C46=1.0881 H83-C46=1.0869 H84-C47=1.1020 H85-C48=1.0927 H86-C48=1.0911 H87-C50=1.0812 H88-C51=1.0812 H89-C53=1.0889 H90-C53=1.0888 H91-C55=1.0817 H92-C56=1.0843 N93-Mo8=2.4056 N93-H94=1.0160 N93-H95=1.0156 N93-H96=1.0156 H94-N93=1.0160 H95-N93=1.0156 H96-N93=1.0156 C H Rav=1.0908 sigma=0.0077 Rmin=1.0807 Rmax=1.1080 48 C C Rav=1.4500 sigma=0.0705 Rmin=1.3808 Rmax=1.5733 33 N H Rav=1.0157 sigma=0.0002 Rmin=1.0156 Rmax=1.0160 3 N C Rav=1.4460 sigma=0.0100 Rmin=1.4324 Rmax=1.4586 9 Cl C Rav=1.8148 sigma=0.0005 Rmin=1.8141 Rmax=1.8152 3 Mo N Rav=2.0774 sigma=0.1720 Rmin=1.9570 Rmax=2.4056 5 selected bond angles (degree) -------------------- Mo8-N1-C2=115.63 C25-N1-C2=115.89 C25-N1-Mo8=128.31 C3-C2-N1=109.69 H20-C2-N1=112.18 H20-C2-C3=107.57 H21-C2-N1=110.90 H21-C2-C3=109.75 H21-C2-H20=106.64 N4-C3-C2=110.27 H22-C3-C2=107.72 H22-C3-N4=107.29 H23-C3-C2=111.14 H23-C3-N4=111.43 H23-C3-H22=108.83 C5-N4-C3=111.72 Mo8-N4-C3=107.10 Mo8-N4-C5=107.07 C11-N4-C3=111.82 C11-N4-C5=112.01 C11-N4-Mo8=106.75 C6-C5-N4=110.10 H18-C5-N4=107.20 H18-C5-C6=107.66 H19-C5-N4=111.43 H19-C5-C6=111.31 H19-C5-H18=108.97 N7-C6-C5=109.30 H16-C6-C5=107.74 H16-C6-N7=112.25 H17-C6-C5=109.71 H17-C6-N7=111.18 H17-C6-H16=106.56 Mo8-N7-C6=114.54 C36-N7-C6=114.91 C36-N7-Mo8=130.17 N4-Mo8-N1= 82.99 N7-Mo8-N1=115.71 N7-Mo8-N4= 83.49 N9-Mo8-N1=116.47 N9-Mo8-N4= 83.01 N9-Mo8-N7=123.62 N93-Mo8-N1= 96.79 N93-Mo8-N4=179.64 N93-Mo8-N7= 96.35 N93-Mo8-N9= 97.34 C10-N9-Mo8=115.24 C47-N9-Mo8=128.75 C47-N9-C10=115.73 C11-C10-N9=110.20 H12-C10-N9=112.28 H12-C10-C11=107.35 H13-C10-N9=110.96 H13-C10-C11=109.46 H13-C10-H12=106.45 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=339.32 C3-C2-N1-C25=154.90 H20-C2-N1-Mo8=219.84 H20-C2-N1-C25= 35.42 H21-C2-N1-Mo8=100.71 H21-C2-N1-C25=276.29 N4-C3-C2-N1= 39.61 N4-C3-C2-H20=161.89 N4-C3-C2-H21=277.54 H22-C3-C2-N1=282.84 H22-C3-C2-H20= 45.11 H22-C3-C2-H21=160.76 H23-C3-C2-N1=163.71 H23-C3-C2-H20=285.98 H23-C3-C2-H21= 41.63 C5-N4-C3-C2= 78.30 C5-N4-C3-H22=195.34 C5-N4-C3-H23=314.38 Mo8-N4-C3-C2=321.35 Mo8-N4-C3-H22= 78.40 Mo8-N4-C3-H23=197.43 C11-N4-C3-C2=204.74 C11-N4-C3-H22=321.79 C11-N4-C3-H23= 80.82 C6-C5-N4-C3=205.08 C6-C5-N4-Mo8=322.05 C6-C5-N4-C11= 78.75 H18-C5-N4-C3=321.92 H18-C5-N4-Mo8= 78.89 H18-C5-N4-C11=195.59 H19-C5-N4-C3= 81.07 H19-C5-N4-Mo8=198.04 H19-C5-N4-C11=314.73 N7-C6-C5-N4= 42.91 N7-C6-C5-H18=286.36 N7-C6-C5-H19=166.99 H16-C6-C5-N4=165.13 H16-C6-C5-H18= 48.58 H16-C6-C5-H19=289.21 H17-C6-C5-N4=280.77 H17-C6-C5-H18=164.22 H17-C6-C5-H19= 44.85 Mo8-N7-C6-C5=333.60 Mo8-N7-C6-H16=214.12 Mo8-N7-C6-H17= 94.86 C36-N7-C6-C5=147.34 C36-N7-C6-H16= 27.86 C36-N7-C6-H17=268.60 N4-Mo8-N1-C2=359.61 N4-Mo8-N1-C25=184.68 N7-Mo8-N1-C2=280.33 N7-Mo8-N1-C25=105.40 N9-Mo8-N1-C2= 78.18 N9-Mo8-N1-C25=263.25 N93-Mo8-N1-C2=179.90 N93-Mo8-N1-C25= 4.97 N1-Mo8-N4-C3= 22.10 N1-Mo8-N4-C5=262.14 N1-Mo8-N4-C11=142.01 N7-Mo8-N4-C3=139.10 N7-Mo8-N4-C5= 19.13 N7-Mo8-N4-C11=259.01 N9-Mo8-N4-C3=264.23 N9-Mo8-N4-C5=144.27 N9-Mo8-N4-C11= 24.14 N93-Mo8-N4-C3= 75.15 N93-Mo8-N4-C5=315.19 N93-Mo8-N4-C11=195.06 N1-Mo8-N7-C6= 83.52 N1-Mo8-N7-C36=270.96 N4-Mo8-N7-C6= 4.55 N4-Mo8-N7-C36=191.99 N9-Mo8-N7-C6=287.43 N9-Mo8-N7-C36=114.87 N93-Mo8-N7-C6=184.23 N93-Mo8-N7-C36= 11.66 C10-N9-Mo8-N1=278.05 C10-N9-Mo8-N4=356.60 C10-N9-Mo8-N7= 73.97 C10-N9-Mo8-N93=176.66 C47-N9-Mo8-N1=104.42 C47-N9-Mo8-N4=182.98 C47-N9-Mo8-N7=260.34 C47-N9-Mo8-N93= 3.03 C11-C10-N9-Mo8=342.54 C11-C10-N9-C47=157.03 H12-C10-N9-Mo8=222.94 H12-C10-N9-C47= 37.42 H13-C10-N9-Mo8=103.95 H13-C10-N9-C47=278.43 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 255 : : # atomic orbitals 251 : : # shells 145 : : # electrons 247 : : 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 -135.4003929 -0.135400E+03 0.208E-04 0.73 0.0 T 2 -135.4003929 0.315026E-09 0.404E-04 0.73 25.2 T 3 -135.4003929 -0.486466E-09 0.345E-04 0.73 29.6 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0542456 -28.6875 ... ... ... ... 118 2.0000 -0.3691499 -10.0451 119 2.0000 -0.3671555 -9.9908 120 2.0000 -0.3176202 -8.6429 121 2.0000 -0.3143689 -8.5544 122 2.0000 -0.2996998 -8.1552 123 1.6238 -0.2601687 -7.0796 124 1.3762 -0.2592080 -7.0534 (HOMO) 125 0.0000 -0.2322003 -6.3185 (LUMO) 126 -0.2303066 -6.2670 127 -0.2300336 -6.2595 128 -0.2214887 -6.0270 129 -0.2188241 -5.9545 ... ... ... 251 2.0679477 56.2717 ------------------------------------------------------------- HL-Gap 0.0270077 Eh 0.7349 eV Fermi-level -0.2526734 Eh -6.8756 eV SCC (total) 0 d, 0 h, 0 min, 0.180 sec SCC setup ... 0 min, 0.002 sec ( 1.102%) Dispersion ... 0 min, 0.002 sec ( 0.905%) classical contributions ... 0 min, 0.000 sec ( 0.118%) integral evaluation ... 0 min, 0.014 sec ( 7.953%) iterations ... 0 min, 0.119 sec ( 65.861%) molecular gradient ... 0 min, 0.042 sec ( 23.398%) printout ... 0 min, 0.001 sec ( 0.645%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.577909649560 Eh :: :: total w/o Gsasa/hb -133.534880936999 Eh :: :: gradient norm 0.000538931828 Eh/a0 :: :: HOMO-LUMO gap 0.734916632413 eV :: ::.................................................:: :: SCC energy -135.400392892793 Eh :: :: -> isotropic ES 0.079170608632 Eh :: :: -> anisotropic ES 0.022689714012 Eh :: :: -> anisotropic XC 0.076540860537 Eh :: :: -> dispersion -0.134623124178 Eh :: :: -> Gsolv -0.050056450715 Eh :: :: -> Gelec -0.007027738154 Eh :: :: -> Gsasa -0.047552592433 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.817051349948 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000064 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00054 estimated CPU time 28.56 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 : 4.54 7.64 10.44 13.12 20.25 24.14 eigval : 25.36 27.55 30.58 37.68 40.60 44.31 eigval : 49.27 54.01 57.02 64.02 76.98 83.66 eigval : 91.47 96.44 104.22 115.94 117.89 122.22 eigval : 124.20 141.18 148.77 158.01 167.52 176.78 eigval : 189.35 194.14 205.52 211.34 215.00 221.36 eigval : 225.32 244.69 250.60 254.40 261.06 262.59 eigval : 277.33 285.25 286.57 297.86 309.09 313.75 eigval : 335.30 342.44 349.51 355.26 363.99 365.55 eigval : 374.17 375.79 378.03 380.00 386.97 389.33 eigval : 402.55 404.63 406.40 421.15 427.18 435.69 eigval : 442.96 445.79 447.56 465.16 478.08 498.31 eigval : 525.56 538.72 541.46 557.26 580.51 588.07 eigval : 609.83 610.18 610.84 643.04 645.56 652.64 eigval : 656.57 663.73 674.24 707.51 707.82 709.70 eigval : 760.24 768.77 784.42 793.47 811.52 814.57 eigval : 822.03 832.43 836.71 850.31 855.70 868.38 eigval : 870.19 871.66 873.45 878.85 879.52 881.41 eigval : 892.85 895.42 896.22 901.20 906.05 906.61 eigval : 908.47 915.29 916.74 918.22 927.20 927.57 eigval : 928.95 960.29 967.69 979.34 982.02 985.15 eigval : 1018.52 1019.32 1020.05 1031.36 1032.94 1034.66 eigval : 1051.80 1055.16 1063.66 1069.44 1074.11 1074.98 eigval : 1081.68 1083.37 1095.58 1101.48 1108.23 1108.59 eigval : 1110.04 1127.21 1129.43 1141.70 1144.30 1145.26 eigval : 1152.24 1156.48 1163.75 1171.94 1183.93 1192.05 eigval : 1195.55 1195.71 1196.86 1198.68 1204.90 1208.03 eigval : 1209.78 1214.58 1216.59 1217.27 1222.02 1224.79 eigval : 1225.92 1240.48 1243.49 1247.82 1252.48 1255.50 eigval : 1260.73 1264.91 1265.15 1268.98 1280.80 1287.57 eigval : 1287.86 1294.51 1304.55 1306.23 1309.06 1323.35 eigval : 1324.08 1328.65 1332.96 1333.33 1333.65 1335.17 eigval : 1337.80 1340.00 1348.76 1351.09 1393.54 1400.10 eigval : 1400.48 1418.13 1418.55 1419.17 1427.48 1428.98 eigval : 1429.49 1445.04 1454.13 1456.19 1457.22 1458.21 eigval : 1468.82 1491.43 1491.67 1493.07 1493.80 1495.62 eigval : 1497.61 1499.26 1499.79 1501.62 1506.23 1512.51 eigval : 1514.70 1531.62 1534.44 1573.13 1573.81 1576.07 eigval : 1596.91 1597.88 1600.36 2737.14 2740.04 2760.99 eigval : 2822.88 2838.33 2845.75 2848.29 2853.23 2863.18 eigval : 2867.95 2873.30 2882.26 2948.12 2953.53 2955.43 eigval : 2956.05 2971.46 2976.05 2977.14 2980.29 2981.10 eigval : 2987.86 2988.21 2988.58 2993.16 2994.39 2994.43 eigval : 3017.41 3018.48 3020.67 3023.13 3025.79 3026.16 eigval : 3026.60 3029.43 3038.48 3040.81 3047.65 3060.76 eigval : 3060.93 3061.87 3062.22 3063.70 3066.86 3074.49 eigval : 3074.89 3076.43 3080.18 3395.92 3410.56 3413.85 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0542456 -28.6875 ... ... ... ... 112 2.0000 -0.4008958 -10.9089 113 2.0000 -0.3928465 -10.6899 114 2.0000 -0.3908858 -10.6365 115 2.0000 -0.3893785 -10.5955 116 2.0000 -0.3847415 -10.4693 117 2.0000 -0.3830678 -10.4238 118 2.0000 -0.3691501 -10.0451 119 2.0000 -0.3671557 -9.9908 120 2.0000 -0.3176203 -8.6429 121 2.0000 -0.3143689 -8.5544 122 2.0000 -0.2996998 -8.1552 123 1.6238 -0.2601697 -7.0796 124 1.3762 -0.2592084 -7.0534 (HOMO) 125 0.0000 -0.2322002 -6.3185 (LUMO) 126 -0.2303062 -6.2670 127 -0.2300334 -6.2595 128 -0.2214885 -6.0270 129 -0.2188237 -5.9545 130 -0.2186959 -5.9510 131 -0.1562634 -4.2521 132 -0.1554345 -4.2296 133 -0.1546709 -4.2088 134 -0.1448403 -3.9413 135 -0.1337014 -3.6382 ... ... ... 251 2.0679470 56.2717 ------------------------------------------------------------- HL-Gap 0.0270083 Eh 0.7349 eV Fermi-level -0.2526738 Eh -6.8756 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.262 26.788 7.687 2 6 C 3.897 0.037 19.892 6.340 3 6 C 3.925 0.003 20.468 6.430 4 7 N 3.569 -0.036 21.932 6.956 5 6 C 3.925 0.005 20.427 6.423 6 6 C 3.910 0.038 19.874 6.336 7 7 N 2.676 -0.275 27.099 7.731 8 42 Mo 5.183 -0.041 401.063 41.190 9 7 N 2.674 -0.275 27.094 7.731 10 6 C 3.892 0.042 19.813 6.328 11 6 C 3.931 0.006 20.414 6.421 12 1 H 0.923 0.011 2.882 2.655 13 1 H 0.922 0.003 3.001 2.709 14 1 H 0.924 0.063 2.160 2.298 15 1 H 0.923 0.019 2.755 2.596 16 1 H 0.923 0.013 2.844 2.637 17 1 H 0.922 0.009 2.908 2.667 18 1 H 0.924 0.063 2.170 2.304 19 1 H 0.923 0.021 2.717 2.578 20 1 H 0.923 0.014 2.824 2.628 21 1 H 0.922 0.007 2.943 2.683 22 1 H 0.924 0.065 2.144 2.290 23 1 H 0.923 0.021 2.725 2.581 24 6 C 3.751 -0.105 22.567 6.775 25 6 C 3.834 0.062 19.523 6.286 26 6 C 3.806 -0.074 21.917 6.665 27 6 C 2.968 0.025 27.443 8.593 28 6 C 2.923 -0.035 28.862 8.810 29 6 C 2.922 -0.035 28.861 8.810 30 6 C 2.999 -0.001 28.045 8.687 31 6 C 3.718 0.030 20.181 6.417 32 17 Cl 0.916 -0.247 106.968 15.823 33 6 C 2.922 -0.037 28.910 8.817 34 6 C 2.922 -0.040 29.000 8.831 35 6 C 3.751 -0.105 22.573 6.775 36 6 C 3.829 0.063 19.506 6.284 37 6 C 3.807 -0.071 21.859 6.656 38 6 C 2.968 0.016 27.656 8.626 39 6 C 2.923 -0.038 28.940 8.822 40 6 C 2.922 -0.035 28.861 8.810 41 6 C 3.000 0.002 27.974 8.676 42 6 C 3.719 0.029 20.204 6.421 43 17 Cl 0.917 -0.244 106.883 15.816 44 6 C 2.922 -0.035 28.877 8.812 45 6 C 2.925 -0.040 28.989 8.829 46 6 C 3.751 -0.104 22.541 6.771 47 6 C 3.827 0.065 19.474 6.279 48 6 C 3.806 -0.075 21.924 6.666 49 6 C 2.968 0.025 27.441 8.592 50 6 C 2.921 -0.040 28.994 8.830 51 6 C 2.922 -0.037 28.921 8.819 52 6 C 3.001 -0.001 28.047 8.687 53 6 C 3.719 0.031 20.173 6.416 54 17 Cl 0.918 -0.247 106.982 15.824 55 6 C 2.922 -0.034 28.845 8.807 56 6 C 2.923 -0.034 28.843 8.807 57 1 H 0.925 0.035 2.523 2.484 58 1 H 0.925 0.033 2.550 2.497 59 1 H 0.925 0.032 2.552 2.498 60 1 H 0.923 0.037 2.487 2.466 61 1 H 0.924 0.039 2.460 2.453 62 1 H 0.924 0.048 2.339 2.392 63 1 H 0.925 0.063 2.162 2.299 64 1 H 0.925 0.026 2.641 2.541 65 1 H 0.925 0.068 2.106 2.270 66 1 H 0.925 0.068 2.113 2.273 67 1 H 0.926 0.031 2.576 2.510 68 1 H 0.926 0.035 2.513 2.479 69 1 H 0.925 0.030 2.583 2.513 70 1 H 0.925 0.029 2.601 2.522 71 1 H 0.925 0.036 2.500 2.473 72 1 H 0.923 0.040 2.454 2.450 73 1 H 0.924 0.053 2.286 2.364 74 1 H 0.924 0.032 2.553 2.499 75 1 H 0.926 0.035 2.514 2.479 76 1 H 0.926 0.034 2.536 2.490 77 1 H 0.925 0.071 2.075 2.253 78 1 H 0.925 0.069 2.095 2.264 79 1 H 0.926 0.037 2.484 2.465 80 1 H 0.925 0.037 2.493 2.469 81 1 H 0.925 0.031 2.566 2.505 82 1 H 0.925 0.034 2.535 2.490 83 1 H 0.925 0.031 2.570 2.507 84 1 H 0.923 0.034 2.535 2.490 85 1 H 0.924 0.047 2.360 2.403 86 1 H 0.924 0.039 2.464 2.455 87 1 H 0.926 0.034 2.535 2.490 88 1 H 0.925 0.030 2.588 2.516 89 1 H 0.925 0.069 2.100 2.266 90 1 H 0.925 0.067 2.117 2.275 91 1 H 0.925 0.028 2.613 2.528 92 1 H 0.925 0.069 2.095 2.263 93 7 N 3.253 -0.304 27.814 7.833 94 1 H 0.860 0.196 1.128 1.664 95 1 H 0.860 0.197 1.123 1.660 96 1 H 0.860 0.196 1.126 1.662 Mol. C6AA /au·bohr⁶ : 110663.372141 Mol. C8AA /au·bohr⁸ : 3101390.820950 Mol. α(0) /au : 524.147765 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 3.247 -- 25 C 1.028 2 C 1.008 8 Mo 0.980 2 6 C 3.993 -- 1 N 1.008 3 C 0.985 20 H 0.958 21 H 0.949 3 6 C 3.977 -- 2 C 0.985 4 N 0.974 23 H 0.967 22 H 0.950 4 7 N 3.520 -- 11 C 0.975 5 C 0.975 3 C 0.974 8 Mo 0.478 5 6 C 3.976 -- 6 C 0.984 4 N 0.975 19 H 0.966 18 H 0.953 6 6 C 3.993 -- 7 N 1.009 5 C 0.984 16 H 0.960 17 H 0.949 7 7 N 3.219 -- 36 C 1.028 6 C 1.009 8 Mo 0.951 8 42 Mo 4.722 -- 1 N 0.980 7 N 0.951 9 N 0.939 4 N 0.478 93 N 0.415 9 7 N 3.221 -- 47 C 1.029 10 C 1.009 8 Mo 0.939 10 6 C 3.993 -- 9 N 1.009 11 C 0.984 12 H 0.957 13 H 0.949 11 6 C 3.978 -- 10 C 0.984 4 N 0.975 15 H 0.966 14 H 0.949 12 1 H 0.999 -- 10 C 0.957 13 1 H 0.998 -- 10 C 0.949 14 1 H 0.996 -- 11 C 0.949 15 1 H 0.999 -- 11 C 0.966 16 1 H 0.999 -- 6 C 0.960 17 1 H 0.999 -- 6 C 0.949 18 1 H 0.996 -- 5 C 0.953 19 1 H 0.999 -- 5 C 0.966 20 1 H 0.999 -- 2 C 0.958 21 1 H 0.999 -- 2 C 0.949 22 1 H 0.996 -- 3 C 0.950 23 1 H 0.999 -- 3 C 0.967 24 6 C 3.994 -- 25 C 0.994 58 H 0.987 57 H 0.984 59 H 0.982 25 6 C 3.987 -- 1 N 1.028 24 C 0.994 60 H 0.935 26 C 0.924 26 6 C 3.991 -- 27 C 1.032 61 H 0.972 62 H 0.955 25 C 0.924 27 6 C 3.988 -- 34 C 1.396 28 C 1.384 26 C 1.032 30 C 0.101 28 6 C 3.989 -- 29 C 1.462 27 C 1.384 63 H 0.944 33 C 0.104 29 6 C 3.992 -- 28 C 1.462 30 C 1.395 64 H 0.969 34 C 0.103 30 6 C 3.979 -- 33 C 1.399 29 C 1.395 31 C 1.030 27 C 0.101 31 6 C 3.922 -- 30 C 1.030 65 H 0.977 66 H 0.977 32 Cl 0.903 32 17 Cl 0.968 -- 31 C 0.903 33 6 C 3.991 -- 34 C 1.456 30 C 1.399 67 H 0.969 28 C 0.104 34 6 C 3.989 -- 33 C 1.456 27 C 1.396 68 H 0.968 29 C 0.103 35 6 C 3.991 -- 36 C 0.989 69 H 0.985 70 H 0.985 71 H 0.982 36 6 C 3.985 -- 7 N 1.028 35 C 0.989 72 H 0.931 37 C 0.931 37 6 C 3.992 -- 38 C 1.029 74 H 0.971 73 H 0.957 36 C 0.931 38 6 C 3.987 -- 39 C 1.398 45 C 1.392 37 C 1.029 41 C 0.101 39 6 C 3.989 -- 40 C 1.455 38 C 1.398 75 H 0.968 44 C 0.104 40 6 C 3.990 -- 39 C 1.455 41 C 1.401 76 H 0.969 45 C 0.105 41 6 C 3.977 -- 40 C 1.401 44 C 1.396 42 C 1.029 38 C 0.101 42 6 C 3.922 -- 41 C 1.029 77 H 0.976 78 H 0.976 43 Cl 0.905 43 17 Cl 0.970 -- 42 C 0.905 44 6 C 3.990 -- 45 C 1.462 41 C 1.396 79 H 0.969 39 C 0.104 45 6 C 3.990 -- 44 C 1.462 38 C 1.392 80 H 0.965 40 C 0.105 46 6 C 3.993 -- 47 C 0.994 81 H 0.987 82 H 0.983 83 H 0.983 47 6 C 3.985 -- 9 N 1.029 46 C 0.994 84 H 0.936 48 C 0.922 48 6 C 3.991 -- 49 C 1.033 86 H 0.972 85 H 0.955 47 C 0.922 49 6 C 3.987 -- 50 C 1.397 56 C 1.382 48 C 1.033 52 C 0.100 50 6 C 3.988 -- 51 C 1.456 49 C 1.397 87 H 0.968 55 C 0.103 51 6 C 3.991 -- 50 C 1.456 52 C 1.399 88 H 0.969 56 C 0.104 52 6 C 3.979 -- 51 C 1.399 55 C 1.395 53 C 1.030 49 C 0.100 53 6 C 3.922 -- 52 C 1.030 90 H 0.977 89 H 0.976 54 Cl 0.903 54 17 Cl 0.968 -- 53 C 0.903 55 6 C 3.992 -- 56 C 1.460 52 C 1.395 91 H 0.968 50 C 0.103 56 6 C 3.988 -- 55 C 1.460 49 C 1.382 92 H 0.936 51 C 0.104 57 1 H 0.998 -- 24 C 0.984 58 1 H 0.999 -- 24 C 0.987 59 1 H 0.999 -- 24 C 0.982 60 1 H 0.997 -- 25 C 0.935 61 1 H 0.998 -- 26 C 0.972 62 1 H 0.997 -- 26 C 0.955 63 1 H 0.995 -- 28 C 0.944 64 1 H 0.999 -- 29 C 0.969 65 1 H 0.995 -- 31 C 0.977 66 1 H 0.995 -- 31 C 0.977 67 1 H 0.999 -- 33 C 0.969 68 1 H 0.998 -- 34 C 0.968 69 1 H 0.999 -- 35 C 0.985 70 1 H 0.999 -- 35 C 0.985 71 1 H 0.998 -- 35 C 0.982 72 1 H 0.998 -- 36 C 0.931 73 1 H 0.996 -- 37 C 0.957 74 1 H 0.998 -- 37 C 0.971 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.999 -- 40 C 0.969 77 1 H 0.995 -- 42 C 0.976 78 1 H 0.995 -- 42 C 0.976 79 1 H 0.998 -- 44 C 0.969 80 1 H 0.998 -- 45 C 0.965 81 1 H 0.999 -- 46 C 0.987 82 1 H 0.998 -- 46 C 0.983 83 1 H 0.999 -- 46 C 0.983 84 1 H 0.997 -- 47 C 0.936 85 1 H 0.997 -- 48 C 0.955 86 1 H 0.998 -- 48 C 0.972 87 1 H 0.998 -- 50 C 0.968 88 1 H 0.999 -- 51 C 0.969 89 1 H 0.995 -- 53 C 0.976 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.999 -- 55 C 0.968 92 1 H 0.994 -- 56 C 0.936 93 7 N 3.309 -- 96 H 0.939 94 H 0.939 95 H 0.938 8 Mo 0.415 94 1 H 0.961 -- 93 N 0.939 95 1 H 0.960 -- 93 N 0.938 96 1 H 0.960 -- 93 N 0.939 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.502 1.149 -0.213 full: -1.264 0.614 -0.397 3.711 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -8.793 13.569 -20.409 12.086 15.735 29.202 q+dip: -10.633 13.912 -4.085 14.055 10.311 14.719 full: -11.390 14.501 -7.017 13.889 12.861 18.407 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 756.1435880 center of mass at/Å : -4.0890004 -4.5130722 3.9963747 moments of inertia/u·Å² : 0.8331053E+04 0.1383048E+05 0.1932009E+05 rotational constants/cm⁻¹ : 0.2023470E-02 0.1218876E-02 0.8725444E-03 * 91 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4455575 2 6 C 3 6 C 1.5301366 3 6 C 4 7 N 1.4585837 4 7 N 5 6 C 1.4586374 5 6 C 6 6 C 1.5311571 6 6 C 7 7 N 1.4467651 1 7 N 8 42 Mo 1.9569771 4 7 N 8 42 Mo 2.0951517 (max) 7 7 N 8 42 Mo 1.9612058 8 42 Mo 9 7 N 1.9678839 9 7 N 10 6 C 1.4464282 4 7 N 11 6 C 1.4572756 10 6 C 11 6 C 1.5312514 10 6 C 12 1 H 1.1001670 10 6 C 13 1 H 1.1079933 11 6 C 14 1 H 1.0917552 11 6 C 15 1 H 1.1017040 6 6 C 16 1 H 1.0997006 6 6 C 17 1 H 1.1061094 5 6 C 18 1 H 1.0933662 5 6 C 19 1 H 1.1014366 2 6 C 20 1 H 1.0993395 2 6 C 21 1 H 1.1077204 3 6 C 22 1 H 1.0914274 3 6 C 23 1 H 1.1013700 1 7 N 25 6 C 1.4336261 24 6 C 25 6 C 1.5359005 27 6 C 28 6 C 1.3934618 28 6 C 29 6 C 1.3808742 29 6 C 30 6 C 1.3920580 31 6 C 32 17 Cl 1.8151673 30 6 C 33 6 C 1.3911521 27 6 C 34 6 C 1.3916970 33 6 C 34 6 C 1.3820266 7 7 N 36 6 C 1.4323775 35 6 C 36 6 C 1.5374451 38 6 C 39 6 C 1.3913960 39 6 C 40 6 C 1.3819594 40 6 C 41 6 C 1.3908070 42 6 C 43 17 Cl 1.8140971 41 6 C 44 6 C 1.3914259 38 6 C 45 6 C 1.3924032 44 6 C 45 6 C 1.3808067 9 7 N 47 6 C 1.4351488 46 6 C 47 6 C 1.5366201 49 6 C 50 6 C 1.3914936 50 6 C 51 6 C 1.3820647 51 6 C 52 6 C 1.3911940 53 6 C 54 17 Cl 1.8150745 52 6 C 55 6 C 1.3918974 49 6 C 56 6 C 1.3938165 55 6 C 56 6 C 1.3810012 24 6 C 57 1 H 1.0882407 24 6 C 58 1 H 1.0881721 24 6 C 59 1 H 1.0867296 25 6 C 60 1 H 1.1007554 26 6 C 61 1 H 1.0913895 26 6 C 62 1 H 1.0929913 28 6 C 63 1 H 1.0828543 29 6 C 64 1 H 1.0817065 31 6 C 65 1 H 1.0888786 31 6 C 66 1 H 1.0888794 33 6 C 67 1 H 1.0811014 34 6 C 68 1 H 1.0809592 35 6 C 69 1 H 1.0877929 35 6 C 70 1 H 1.0877613 35 6 C 71 1 H 1.0883155 36 6 C 72 1 H 1.0985658 37 6 C 73 1 H 1.0940542 37 6 C 74 1 H 1.0909713 39 6 C 75 1 H 1.0807156 40 6 C 76 1 H 1.0809517 42 6 C 77 1 H 1.0887366 42 6 C 78 1 H 1.0889326 44 6 C 79 1 H 1.0807729 45 6 C 80 1 H 1.0812580 46 6 C 81 1 H 1.0882460 46 6 C 82 1 H 1.0880517 46 6 C 83 1 H 1.0869325 47 6 C 84 1 H 1.1020249 48 6 C 85 1 H 1.0926514 48 6 C 86 1 H 1.0910878 50 6 C 87 1 H 1.0811563 51 6 C 88 1 H 1.0812225 53 6 C 89 1 H 1.0888518 53 6 C 90 1 H 1.0888055 55 6 C 91 1 H 1.0816827 56 6 C 92 1 H 1.0842729 93 7 N 94 1 H 1.0159675 93 7 N 95 1 H 1.0155601 (min) 93 7 N 96 1 H 1.0155937 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0908034 1.1079933 1.0807156 6 C 6 C 24 1.4247519 1.5374451 1.3808067 1 H 7 N 3 1.0157071 1.0159675 1.0155601 6 C 7 N 9 1.4460444 1.4586374 1.4323775 6 C 17 Cl 3 1.8147796 1.8151673 1.8140971 7 N 42 Mo 4 1.9953046 2.0951517 1.9569771 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 4.54 7.64 10.44 13.12 20.25 24.14 eigval : 25.36 27.55 30.58 37.68 40.60 44.31 eigval : 49.27 54.01 57.02 64.02 76.98 83.66 eigval : 91.47 96.44 104.22 115.94 117.89 122.22 eigval : 124.20 141.18 148.77 158.01 167.52 176.78 eigval : 189.35 194.14 205.52 211.34 215.00 221.36 eigval : 225.32 244.69 250.60 254.40 261.06 262.59 eigval : 277.33 285.25 286.57 297.86 309.09 313.75 eigval : 335.30 342.44 349.51 355.26 363.99 365.55 eigval : 374.17 375.79 378.03 380.00 386.97 389.33 eigval : 402.55 404.63 406.40 421.15 427.18 435.69 eigval : 442.96 445.79 447.56 465.16 478.08 498.31 eigval : 525.56 538.72 541.46 557.26 580.51 588.07 eigval : 609.83 610.18 610.84 643.04 645.56 652.64 eigval : 656.57 663.73 674.24 707.51 707.82 709.70 eigval : 760.24 768.77 784.42 793.47 811.52 814.57 eigval : 822.03 832.43 836.71 850.31 855.70 868.38 eigval : 870.19 871.66 873.45 878.85 879.52 881.41 eigval : 892.85 895.42 896.22 901.20 906.05 906.61 eigval : 908.47 915.29 916.74 918.22 927.20 927.57 eigval : 928.95 960.29 967.69 979.34 982.02 985.15 eigval : 1018.52 1019.32 1020.05 1031.36 1032.94 1034.66 eigval : 1051.80 1055.16 1063.66 1069.44 1074.11 1074.98 eigval : 1081.68 1083.37 1095.58 1101.48 1108.23 1108.59 eigval : 1110.04 1127.21 1129.43 1141.70 1144.30 1145.26 eigval : 1152.24 1156.48 1163.75 1171.94 1183.93 1192.05 eigval : 1195.55 1195.71 1196.86 1198.68 1204.90 1208.03 eigval : 1209.78 1214.58 1216.59 1217.27 1222.02 1224.79 eigval : 1225.92 1240.48 1243.49 1247.82 1252.48 1255.50 eigval : 1260.73 1264.91 1265.15 1268.98 1280.80 1287.57 eigval : 1287.86 1294.51 1304.55 1306.23 1309.06 1323.35 eigval : 1324.08 1328.65 1332.96 1333.33 1333.65 1335.17 eigval : 1337.80 1340.00 1348.76 1351.09 1393.54 1400.10 eigval : 1400.48 1418.13 1418.55 1419.17 1427.48 1428.98 eigval : 1429.49 1445.04 1454.13 1456.19 1457.22 1458.21 eigval : 1468.82 1491.43 1491.67 1493.07 1493.80 1495.62 eigval : 1497.61 1499.26 1499.79 1501.62 1506.23 1512.51 eigval : 1514.70 1531.62 1534.44 1573.13 1573.81 1576.07 eigval : 1596.91 1597.88 1600.36 2737.14 2740.04 2760.99 eigval : 2822.88 2838.33 2845.75 2848.29 2853.23 2863.18 eigval : 2867.95 2873.30 2882.26 2948.12 2953.53 2955.43 eigval : 2956.05 2971.46 2976.05 2977.14 2980.29 2981.10 eigval : 2987.86 2988.21 2988.58 2993.16 2994.39 2994.43 eigval : 3017.41 3018.48 3020.67 3023.13 3025.79 3026.16 eigval : 3026.60 3029.43 3038.48 3040.81 3047.65 3060.76 eigval : 3060.93 3061.87 3062.22 3063.70 3066.86 3074.49 eigval : 3074.89 3076.43 3080.18 3395.92 3410.56 3413.85 reduced masses (amu) 1: 21.03 2: 23.36 3: 22.07 4: 22.91 5: 22.57 6: 23.03 7: 23.61 8: 27.93 9: 24.75 10: 20.85 11: 23.83 12: 17.09 13: 19.87 14: 21.03 15: 18.62 16: 19.66 17: 21.72 18: 17.37 19: 19.04 20: 14.30 21: 13.94 22: 10.35 23: 17.14 24: 21.17 25: 10.86 26: 12.94 27: 15.42 28: 14.03 29: 12.25 30: 11.96 31: 17.08 32: 11.17 33: 15.48 34: 12.07 35: 15.89 36: 20.27 37: 18.82 38: 18.31 39: 15.43 40: 15.33 41: 19.72 42: 11.51 43: 5.37 44: 11.69 45: 5.07 46: 5.47 47: 11.70 48: 12.18 49: 11.08 50: 7.71 51: 9.94 52: 13.45 53: 13.07 54: 16.06 55: 20.55 56: 39.38 57: 13.51 58: 12.45 59: 12.91 60: 12.84 61: 10.09 62: 9.02 63: 10.75 64: 10.12 65: 8.99 66: 9.34 67: 11.61 68: 8.12 69: 7.89 70: 10.08 71: 9.16 72: 12.31 73: 11.72 74: 10.54 75: 11.01 76: 13.43 77: 11.05 78: 12.51 79: 12.06 80: 11.72 81: 11.21 82: 10.72 83: 10.13 84: 9.96 85: 11.14 86: 11.13 87: 11.16 88: 10.70 89: 10.68 90: 12.26 91: 13.43 92: 10.74 93: 12.41 94: 12.09 95: 12.17 96: 11.30 97: 9.61 98: 9.78 99: 9.84 100: 7.09 101: 6.07 102: 7.36 103: 7.36 104: 7.35 105: 7.68 106: 7.42 107: 7.30 108: 7.55 109: 3.78 110: 3.62 111: 3.66 112: 9.86 113: 9.30 114: 9.41 115: 5.36 116: 5.58 117: 5.78 118: 5.09 119: 6.01 120: 5.90 121: 8.38 122: 2.88 123: 3.06 124: 3.11 125: 4.05 126: 4.02 127: 4.03 128: 7.71 129: 7.80 130: 8.64 131: 8.05 132: 7.65 133: 8.63 134: 8.66 135: 8.62 136: 7.51 137: 7.70 138: 7.70 139: 6.57 140: 6.62 141: 7.94 142: 6.53 143: 7.60 144: 7.00 145: 7.20 146: 7.21 147: 6.65 148: 6.55 149: 2.27 150: 2.11 151: 2.67 152: 7.20 153: 7.03 154: 5.13 155: 2.71 156: 3.42 157: 5.08 158: 6.61 159: 3.74 160: 8.22 161: 4.56 162: 4.56 163: 3.21 164: 2.80 165: 2.73 166: 3.12 167: 4.44 168: 4.26 169: 4.08 170: 3.70 171: 5.01 172: 4.79 173: 5.86 174: 4.73 175: 4.24 176: 5.65 177: 5.70 178: 3.54 179: 7.05 180: 7.54 181: 6.50 182: 6.24 183: 6.28 184: 7.64 185: 3.63 186: 3.20 187: 3.22 188: 3.87 189: 3.78 190: 3.86 191: 3.89 192: 4.58 193: 4.73 194: 4.72 195: 9.64 196: 10.63 197: 10.67 198: 5.57 199: 4.39 200: 4.39 201: 3.95 202: 3.85 203: 3.06 204: 3.10 205: 3.08 206: 9.54 207: 9.47 208: 9.42 209: 2.26 210: 2.25 211: 2.26 212: 1.96 213: 1.94 214: 1.97 215: 2.27 216: 2.27 217: 2.22 218: 8.49 219: 8.31 220: 2.58 221: 8.89 222: 3.12 223: 2.17 224: 1.85 225: 1.59 226: 1.60 227: 1.70 228: 1.67 229: 1.74 230: 1.81 231: 1.81 232: 11.53 233: 11.53 234: 11.54 235: 11.47 236: 11.47 237: 11.50 238: 1.78 239: 1.77 240: 1.79 241: 1.73 242: 1.73 243: 1.72 244: 1.72 245: 1.71 246: 1.59 247: 1.59 248: 1.60 249: 1.72 250: 1.77 251: 1.77 252: 1.73 253: 1.77 254: 1.71 255: 1.70 256: 1.71 257: 1.71 258: 1.71 259: 1.47 260: 1.50 261: 1.48 262: 2.05 263: 2.02 264: 2.03 265: 1.89 266: 1.90 267: 1.92 268: 1.93 269: 1.70 270: 1.74 271: 1.82 272: 1.28 273: 1.51 274: 1.54 275: 1.80 276: 1.82 277: 1.78 278: 1.86 279: 1.80 280: 1.79 281: 1.78 282: 1.88 283: 1.87 284: 1.88 285: 1.88 286: 1.26 287: 2.03 288: 2.05 IR intensities (km·mol⁻¹) 1: 0.23 2: 0.07 3: 0.13 4: 0.20 5: 0.01 6: 0.05 7: 0.39 8: 0.45 9: 0.25 10: 0.08 11: 0.74 12: 0.49 13: 1.27 14: 0.07 15: 0.89 16: 1.97 17: 2.00 18: 0.65 19: 0.38 20: 0.88 21: 0.11 22: 0.28 23: 0.76 24: 2.09 25: 0.44 26: 1.89 27: 2.18 28: 0.05 29: 3.13 30: 9.65 31: 0.65 32: 16.06 33: 1.28 34: 3.27 35: 9.24 36: 0.77 37: 1.14 38: 0.14 39: 5.65 40: 2.96 41: 2.06 42: 0.56 43: 0.40 44: 0.78 45: 2.98 46: 4.00 47: 5.75 48: 5.43 49: 2.53 50: 3.26 51: 1.99 52: 3.13 53: 1.53 54: 5.17 55: 10.19 56: 27.61 57: 5.40 58: 5.75 59: 7.39 60: 3.67 61: 3.95 62: 0.19 63: 2.82 64: 2.27 65: 1.01 66: 1.50 67: 6.39 68: 3.11 69: 8.94 70: 20.62 71: 1.11 72: 77.39 73: 10.37 74: 20.62 75: 94.65 76: 45.58 77: 17.36 78: 11.76 79: 25.01 80: 7.76 81: 40.27 82: 15.54 83: 4.53 84: 10.09 85: 0.09 86: 0.10 87: 0.01 88: 11.42 89: 2.05 90: 8.47 91: 13.72 92: 8.26 93: 31.78 94: 5.89 95: 12.22 96: 1.91 97: 7.05 98: 8.21 99: 11.61 100: 2.11 101: 10.93 102: 0.40 103: 2.46 104: 26.53 105: 34.41 106: 45.15 107: 63.19 108: 27.31 109: 0.80 110: 1.80 111: 3.43 112: 7.10 113: 21.95 114: 41.54 115: 24.06 116: 8.56 117: 7.50 118: 3.42 119: 3.61 120: 5.07 121: 5.30 122: 0.22 123: 1.31 124: 0.53 125: 0.16 126: 0.04 127: 0.02 128: 7.49 129: 11.31 130:127.39 131:119.93 132: 66.80 133: 2.27 134: 1.83 135: 0.14 136: 7.39 137: 11.14 138: 4.35 139: 5.50 140: 10.16 141: 27.14 142: 58.86 143:105.85 144:130.78 145: 12.48 146: 48.19 147: 3.41 148: 6.80 149: 1.22 150: 1.80 151: 0.66 152: 95.24 153: 81.97 154: 39.63 155: 11.88 156: 3.26 157: 74.75 158: 85.51 159:127.48 160:214.35 161:138.28 162:129.34 163: 47.98 164: 27.59 165: 10.51 166: 22.13 167: 4.30 168: 45.58 169: 20.22 170: 20.00 171: 12.31 172: 18.46 173: 55.61 174: 5.45 175: 9.50 176: 77.10 177: 36.31 178: 20.81 179: 33.21 180: 11.27 181: 4.70 182: 6.23 183: 1.18 184: 62.01 185: 12.29 186: 0.03 187: 0.29 188: 31.29 189: 99.37 190: 26.18 191: 25.78 192: 0.09 193: 1.31 194: 29.63 195: 0.62 196: 1.84 197: 4.27 198: 27.70 199: 37.41 200: 2.52 201: 3.51 202: 2.77 203: 1.97 204: 2.38 205: 2.75 206: 0.43 207: 0.72 208: 0.51 209: 0.38 210: 0.24 211: 0.48 212: 0.21 213: 0.91 214: 1.97 215: 1.44 216: 1.81 217: 3.79 218: 3.83 219: 6.03 220: 13.89 221: 20.84 222: 14.70 223: 7.85 224: 2.64 225: 0.65 226: 1.90 227: 7.16 228: 5.36 229: 8.64 230: 46.16 231: 56.56 232: 2.49 233: 1.23 234: 0.01 235:110.03 236:119.18 237:115.45 238:152.23 239:158.34 240:142.71 241:122.57 242:114.66 243: 24.68 244: 27.65 245:294.87 246:212.05 247:190.30 248:187.65 249: 84.91 250: 47.48 251: 77.33 252: 12.89 253: 90.11 254: 69.53 255: 66.65 256: 40.20 257: 52.81 258: 41.67 259: 9.98 260: 10.12 261: 9.89 262: 7.53 263: 6.79 264: 7.52 265: 69.24 266: 79.30 267: 50.68 268: 63.87 269: 70.51 270: 53.87 271: 13.06 272: 50.59 273: 47.56 274: 48.72 275: 18.28 276: 37.37 277: 36.00 278: 64.28 279: 63.78 280: 47.02 281: 39.16 282: 77.11 283:119.31 284: 73.02 285: 27.71 286: 41.02 287: 19.88 288: 18.62 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 282 : : # 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 4.54 -2.85689 ( 0.01%) -1.76747 ( 99.99%) -1.76755 2 7.64 -2.54825 ( 0.05%) -1.61318 ( 99.95%) -1.61368 3 10.44 -2.36277 ( 0.19%) -1.52044 ( 99.81%) -1.52204 4 13.12 -2.22769 ( 0.47%) -1.45288 ( 99.53%) -1.45654 5 20.25 -1.97067 ( 2.62%) -1.32432 ( 97.38%) -1.34124 6 24.14 -1.86654 ( 5.16%) -1.27220 ( 94.84%) -1.30285 7 25.36 -1.83753 ( 6.20%) -1.25768 ( 93.80%) -1.29365 8 27.55 -1.78843 ( 8.44%) -1.23310 ( 91.56%) -1.27997 9 30.58 -1.72665 ( 12.28%) -1.20216 ( 87.72%) -1.26656 10 37.68 -1.60328 ( 24.39%) -1.14034 ( 75.61%) -1.25324 11 40.60 -1.55914 ( 30.31%) -1.11820 ( 69.69%) -1.25185 12 44.31 -1.50756 ( 38.15%) -1.09232 ( 61.85%) -1.25074 13 49.27 -1.44498 ( 48.53%) -1.06090 ( 51.47%) -1.24729 14 54.01 -1.39086 ( 57.65%) -1.03371 ( 42.35%) -1.23960 15 57.02 -1.35893 ( 62.84%) -1.01764 ( 37.16%) -1.23210 16 64.02 -1.29074 ( 72.89%) -0.98330 ( 27.11%) -1.20738 17 76.98 -1.18259 ( 84.89%) -0.92871 ( 15.11%) -1.14423 18 83.66 -1.13388 ( 88.69%) -0.90405 ( 11.31%) -1.10787 19 91.47 -1.08177 ( 91.80%) -0.87761 ( 8.20%) -1.06504 20 96.44 -1.05096 ( 93.26%) -0.86193 ( 6.74%) -1.03822 21 104.22 -1.00589 ( 94.97%) -0.83896 ( 5.03%) -0.99749 22 115.94 -0.94425 ( 96.66%) -0.80741 ( 3.34%) -0.93967 23 117.89 -0.93459 ( 96.87%) -0.80245 ( 3.13%) -0.93045 24 122.22 -0.91381 ( 97.28%) -0.79176 ( 2.72%) -0.91048 25 124.20 -0.90459 ( 97.44%) -0.78702 ( 2.56%) -0.90158 26 141.18 -0.83119 ( 98.45%) -0.74905 ( 1.55%) -0.82992 27 148.77 -0.80141 ( 98.74%) -0.73354 ( 1.26%) -0.80056 28 158.01 -0.76728 ( 99.01%) -0.71568 ( 0.99%) -0.76677 29 167.52 -0.73437 ( 99.21%) -0.69837 ( 0.79%) -0.73409 30 176.78 -0.70427 ( 99.36%) -0.68242 ( 0.64%) -0.70413 31 189.35 -0.66612 ( 99.52%) -0.66208 ( 0.48%) -0.66610 32 194.14 -0.65233 ( 99.56%) -0.65468 ( 0.44%) -0.65234 33 205.52 -0.62109 ( 99.65%) -0.63781 ( 0.35%) -0.62115 34 211.34 -0.60586 ( 99.69%) -0.62953 ( 0.31%) -0.60594 35 215.00 -0.59654 ( 99.71%) -0.62445 ( 0.29%) -0.59662 36 221.36 -0.58078 ( 99.74%) -0.61581 ( 0.26%) -0.58087 37 225.32 -0.57123 ( 99.76%) -0.61055 ( 0.24%) -0.57132 38 244.69 -0.52729 ( 99.83%) -0.58613 ( 0.17%) -0.52739 39 250.60 -0.51471 ( 99.84%) -0.57905 ( 0.16%) -0.51481 40 254.40 -0.50683 ( 99.85%) -0.57460 ( 0.15%) -0.50693 41 261.06 -0.49333 ( 99.87%) -0.56694 ( 0.13%) -0.49343 42 262.59 -0.49030 ( 99.87%) -0.56521 ( 0.13%) -0.49040 43 277.33 -0.46215 ( 99.89%) -0.54903 ( 0.11%) -0.46224 44 285.25 -0.44782 ( 99.91%) -0.54069 ( 0.09%) -0.44791 45 286.57 -0.44548 ( 99.91%) -0.53933 ( 0.09%) -0.44557 46 297.86 -0.42603 ( 99.92%) -0.52788 ( 0.08%) -0.42611 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.257E+26 28980.782 167.380 186.871 ROT 0.114E+09 888.752 2.981 39.848 INT 0.293E+34 29869.534 170.361 226.719 TR 0.201E+29 1481.254 4.968 45.728 TOT 31350.7879 175.3292 272.4465 1139.9161 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.499607E-01 0.842743E+00 0.129448E+00 0.713295E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -132.864614562969 Eh :: ::.................................................:: :: total energy -133.577909651545 Eh :: :: zero point energy 0.792782545672 Eh :: :: G(RRHO) w/o ZPVE -0.079487457096 Eh :: :: G(RRHO) contrib. 0.713295088576 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -133.577909651545 Eh | | TOTAL ENTHALPY -132.735166445238 Eh | | TOTAL FREE ENERGY -132.864614562969 Eh | | GRADIENT NORM 0.000538303011 Eh/α | | HOMO-LUMO GAP 0.734932035619 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:34.596 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 35.637 sec * cpu-time: 0 d, 0 h, 4 min, 29.861 sec * ratio c/w: 7.573 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.179 sec * cpu-time: 0 d, 0 h, 0 min, 1.249 sec * ratio c/w: 6.994 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.555 sec * cpu-time: 0 d, 0 h, 1 min, 6.871 sec * ratio c/w: 6.998 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.732 sec * cpu-time: 0 d, 0 h, 3 min, 20.646 sec * ratio c/w: 7.798 speedup