----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:32:53.225 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node313 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 274 : : # atomic orbitals 270 : : # shells 162 : : # electrons 267 : : 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 -144.3603864 -0.144360E+03 0.500E+00 2.30 0.0 T 2 -143.2532710 0.110712E+01 0.497E+00 0.75 1.0 T 3 -145.7045154 -0.245124E+01 0.313E+00 2.05 1.0 T 4 -145.7970251 -0.925097E-01 0.212E+00 2.27 1.0 T 5 -145.8547288 -0.577037E-01 0.115E+00 2.20 1.0 T 6 -145.8620664 -0.733766E-02 0.149E+00 2.27 1.0 T 7 -145.8762352 -0.141688E-01 0.678E-01 2.24 1.0 T 8 -145.8794502 -0.321502E-02 0.441E-01 2.23 1.0 T 9 -145.8804713 -0.102106E-02 0.153E-01 2.23 1.0 T 10 -145.8809935 -0.522189E-03 0.670E-02 2.24 1.0 T 11 -145.8810271 -0.335766E-04 0.435E-02 2.24 1.0 T 12 -145.8810381 -0.110486E-04 0.193E-02 2.24 1.0 T 13 -145.8810442 -0.612720E-05 0.167E-02 2.24 1.0 T 14 -145.8810483 -0.402287E-05 0.831E-03 2.24 1.1 T 15 -145.8810496 -0.138556E-05 0.574E-03 2.24 1.6 T 16 -145.8810508 -0.118163E-05 0.447E-03 2.24 2.1 T 17 -145.8810511 -0.268769E-06 0.287E-03 2.24 3.3 T 18 -145.8810512 -0.101929E-06 0.133E-03 2.24 7.1 T 19 -145.8810512 -0.208305E-07 0.517E-04 2.24 18.3 T 20 -145.8810512 -0.435190E-08 0.437E-04 2.24 21.6 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0544472 -28.6930 ... ... ... ... 128 2.0000 -0.3850174 -10.4769 129 2.0000 -0.3845706 -10.4647 130 2.0000 -0.3443381 -9.3699 131 2.0000 -0.3366619 -9.1610 132 2.0000 -0.3203687 -8.7177 133 1.6964 -0.2878088 -7.8317 134 1.3036 -0.2862311 -7.7887 (HOMO) 135 -0.2039363 -5.5494 (LUMO) 136 -0.1991020 -5.4178 137 -0.1739924 -4.7346 138 -0.1686103 -4.5881 139 -0.1671560 -4.5485 ... ... ... 270 1.8608402 50.6360 ------------------------------------------------------------- HL-Gap 0.0822948 Eh 2.2394 eV Fermi-level -0.2660518 Eh -7.2396 eV SCC (total) 0 d, 0 h, 0 min, 0.355 sec SCC setup ... 0 min, 0.004 sec ( 1.193%) Dispersion ... 0 min, 0.004 sec ( 1.115%) classical contributions ... 0 min, 0.000 sec ( 0.098%) integral evaluation ... 0 min, 0.014 sec ( 3.838%) iterations ... 0 min, 0.267 sec ( 75.386%) molecular gradient ... 0 min, 0.064 sec ( 17.912%) printout ... 0 min, 0.002 sec ( 0.445%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.253531504082 Eh :: :: total w/o Gsasa/hb -144.214573150602 Eh :: :: gradient norm 0.092928271345 Eh/a0 :: :: HOMO-LUMO gap 2.239354289794 eV :: ::.................................................:: :: SCC energy -145.881051221445 Eh :: :: -> isotropic ES 0.093855456322 Eh :: :: -> anisotropic ES 0.029976944951 Eh :: :: -> anisotropic XC 0.088460782986 Eh :: :: -> dispersion -0.152409429351 Eh :: :: -> Gsolv -0.047574477537 Eh :: :: -> Gelec -0.008616124057 Eh :: :: -> Gsasa -0.043482233352 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.617402482754 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 336 : : ANC micro-cycles 20 : : degrees of freedom 330 : :.................................................: : 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 9.9954458893879959E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010032 0.010080 0.010243 0.010257 0.010389 0.010462 0.010495 0.010679 0.010849 0.010913 0.010970 Highest eigenvalues 1.340219 1.343035 1.354204 1.414999 1.420045 2.284118 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -145.8810512 -0.145881E+03 0.123E-04 2.24 0.0 T 2 -145.8810512 0.934705E-09 0.315E-04 2.24 30.0 T 3 -145.8810512 -0.122833E-08 0.894E-05 2.24 105.7 T SCC iter. ... 0 min, 0.042 sec gradient ... 0 min, 0.062 sec * total energy : -144.2535315 Eh change -0.3352909E-08 Eh gradient norm : 0.0929236 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3768074 α lambda -0.2027393E-01 maximum displ.: 0.1153006 α in ANC's #77, #79, #86, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -145.9552969 -0.145955E+03 0.316E-01 2.42 0.0 T 2 -145.9505793 0.471760E-02 0.654E-01 2.45 1.0 T 3 -145.9571837 -0.660437E-02 0.286E-01 2.44 1.0 T 4 -145.9576152 -0.431512E-03 0.729E-02 2.42 1.0 T 5 -145.9576241 -0.888375E-05 0.778E-02 2.43 1.0 T 6 -145.9576346 -0.105525E-04 0.468E-02 2.43 1.0 T 7 -145.9576465 -0.118834E-04 0.320E-02 2.43 1.0 T 8 -145.9576529 -0.636504E-05 0.542E-03 2.43 1.7 T 9 -145.9576534 -0.499873E-06 0.418E-03 2.43 2.3 T 10 -145.9576537 -0.292480E-06 0.379E-03 2.43 2.5 T 11 -145.9576539 -0.234645E-06 0.267E-03 2.43 3.5 T 12 -145.9576541 -0.143839E-06 0.167E-03 2.43 5.7 T 13 -145.9576542 -0.118727E-06 0.678E-04 2.43 13.9 T 14 -145.9576542 -0.122245E-07 0.447E-04 2.43 21.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.063 sec * total energy : -144.2680998 Eh change -0.1456828E-01 Eh gradient norm : 0.0426717 Eh/α predicted -0.1157819E-01 ( -20.52%) displ. norm : 0.3655840 α lambda -0.7590462E-02 maximum displ.: 0.1251787 α in ANC's #77, #79, #86, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.0006531 -0.146001E+03 0.308E-01 2.52 0.0 T 2 -145.9970036 0.364952E-02 0.540E-01 2.50 1.0 T 3 -146.0028337 -0.583010E-02 0.191E-01 2.50 1.0 T 4 -146.0029996 -0.165899E-03 0.818E-02 2.50 1.0 T 5 -146.0029921 0.752123E-05 0.605E-02 2.51 1.0 T 6 -146.0030329 -0.407882E-04 0.255E-02 2.51 1.0 T 7 -146.0030373 -0.447094E-05 0.238E-02 2.50 1.0 T 8 -146.0030393 -0.193134E-05 0.590E-03 2.50 1.6 T 9 -146.0030398 -0.544675E-06 0.413E-03 2.51 2.3 T 10 -146.0030401 -0.310451E-06 0.349E-03 2.51 2.7 T 11 -146.0030403 -0.177837E-06 0.268E-03 2.51 3.5 T 12 -146.0030405 -0.167539E-06 0.165E-03 2.50 5.7 T 13 -146.0030406 -0.110491E-06 0.691E-04 2.50 13.7 T 14 -146.0030406 -0.107555E-07 0.391E-04 2.50 24.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.063 sec * total energy : -144.2709131 Eh change -0.2813341E-02 Eh gradient norm : 0.0255089 Eh/α predicted -0.4304878E-02 ( 53.02%) displ. norm : 0.3845955 α lambda -0.3780534E-02 maximum displ.: 0.1616542 α in ANC's #33, #26, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -145.9999878 -0.146000E+03 0.521E-01 2.45 0.0 T 2 -145.9832873 0.167005E-01 0.188E+00 2.40 1.0 T 3 -146.0017016 -0.184143E-01 0.139E-01 2.45 1.0 T 4 -146.0016875 0.141197E-04 0.162E-01 2.44 1.0 T 5 -146.0018200 -0.132479E-03 0.118E-01 2.44 1.0 T 6 -146.0018842 -0.642013E-04 0.413E-02 2.45 1.0 T 7 -146.0018928 -0.864812E-05 0.192E-02 2.44 1.0 T 8 -146.0018955 -0.271321E-05 0.831E-03 2.44 1.1 T 9 -146.0018959 -0.407521E-06 0.258E-03 2.44 3.7 T 10 -146.0018960 -0.521292E-07 0.233E-03 2.44 4.1 T 11 -146.0018960 -0.555918E-07 0.150E-03 2.44 6.3 T 12 -146.0018961 -0.516766E-07 0.109E-03 2.44 8.7 T 13 -146.0018961 -0.371112E-07 0.916E-04 2.44 10.3 T 14 -146.0018961 -0.348103E-08 0.592E-04 2.44 16.0 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.063 sec * total energy : -144.2681005 Eh change 0.2812646E-02 Eh gradient norm : 0.0489773 Eh/α predicted -0.2169869E-02 (-177.15%) displ. norm : 0.2593279 α lambda -0.8065026E-02 maximum displ.: 0.1193240 α in ANC's #33, #31, #28, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -145.9944462 -0.145994E+03 0.484E-01 2.49 0.0 T 2 -145.9770432 0.174030E-01 0.173E+00 2.50 1.0 T 3 -145.9964723 -0.194291E-01 0.180E-01 2.50 1.0 T 4 -145.9973103 -0.838032E-03 0.972E-02 2.51 1.0 T 5 -145.9972443 0.660059E-04 0.154E-01 2.50 1.0 T 6 -145.9973896 -0.145266E-03 0.373E-02 2.50 1.0 T 7 -145.9974048 -0.151940E-04 0.157E-02 2.50 1.0 T 8 -145.9974069 -0.214604E-05 0.507E-03 2.50 1.9 T 9 -145.9974072 -0.228911E-06 0.220E-03 2.50 4.3 T 10 -145.9974072 -0.503276E-07 0.178E-03 2.50 5.3 T 11 -145.9974072 -0.163720E-07 0.108E-03 2.50 8.8 T 12 -145.9974072 -0.945749E-08 0.581E-04 2.50 16.3 T 13 -145.9974072 -0.707968E-08 0.322E-04 2.50 29.3 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.063 sec * total energy : -144.2720257 Eh change -0.3925250E-02 Eh gradient norm : 0.0167163 Eh/α predicted -0.4303708E-02 ( 9.64%) displ. norm : 0.1342404 α lambda -0.5597142E-03 maximum displ.: 0.0475819 α in ANC's #6, #19, #23, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -145.9999664 -0.146000E+03 0.772E-02 2.50 0.0 T 2 -145.9995609 0.405498E-03 0.190E-01 2.49 1.0 T 3 -146.0001202 -0.559350E-03 0.547E-02 2.49 1.0 T 4 -146.0001649 -0.446756E-04 0.192E-02 2.49 1.0 T 5 -146.0001659 -0.102896E-05 0.167E-02 2.49 1.0 T 6 -146.0001680 -0.206098E-05 0.992E-03 2.49 1.0 T 7 -146.0001688 -0.834963E-06 0.850E-03 2.49 1.1 T 8 -146.0001694 -0.538910E-06 0.135E-03 2.49 7.0 T 9 -146.0001694 -0.180260E-07 0.110E-03 2.49 8.6 T 10 -146.0001694 -0.889682E-08 0.791E-04 2.49 11.9 T 11 -146.0001694 -0.124667E-07 0.584E-04 2.49 16.2 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.063 sec * total energy : -144.2723284 Eh change -0.3026204E-03 Eh gradient norm : 0.0042216 Eh/α predicted -0.2849014E-03 ( -5.86%) displ. norm : 0.1796362 α lambda -0.2563486E-03 maximum displ.: 0.0985997 α in ANC's #6, #19, #7, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -145.9997162 -0.146000E+03 0.247E-02 2.50 0.0 T 2 -145.9996816 0.346084E-04 0.639E-02 2.49 1.0 T 3 -145.9997247 -0.430922E-04 0.168E-02 2.49 1.0 T 4 -145.9997250 -0.258800E-06 0.103E-02 2.49 1.0 T 5 -145.9997280 -0.301293E-05 0.126E-02 2.49 1.0 T 6 -145.9997290 -0.105697E-05 0.288E-03 2.49 3.3 T 7 -145.9997291 -0.103664E-06 0.300E-03 2.49 3.2 T 8 -145.9997292 -0.947713E-07 0.918E-04 2.49 10.3 T 9 -145.9997293 -0.184279E-07 0.746E-04 2.49 12.7 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.063 sec * total energy : -144.2725394 Eh change -0.2110704E-03 Eh gradient norm : 0.0049524 Eh/α predicted -0.1323122E-03 ( -37.31%) displ. norm : 0.3567040 α lambda -0.3828492E-03 maximum displ.: 0.1734455 α in ANC's #6, #19, #7, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -145.9982773 -0.145998E+03 0.518E-02 2.49 0.0 T 2 -145.9981819 0.953876E-04 0.160E-01 2.49 1.0 T 3 -145.9982868 -0.104953E-03 0.211E-02 2.48 1.0 T 4 -145.9982842 0.265428E-05 0.272E-02 2.49 1.0 T 5 -145.9982862 -0.202697E-05 0.195E-02 2.49 1.0 T 6 -145.9982880 -0.178806E-05 0.535E-03 2.49 1.8 T 7 -145.9982883 -0.275501E-06 0.173E-03 2.49 5.5 T 8 -145.9982883 -0.180266E-07 0.139E-03 2.49 6.8 T 9 -145.9982883 -0.363403E-07 0.818E-04 2.49 11.6 T 10 -145.9982884 -0.168070E-07 0.653E-04 2.49 14.5 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.063 sec * total energy : -144.2728006 Eh change -0.2611367E-03 Eh gradient norm : 0.0035255 Eh/α predicted -0.2157861E-03 ( -17.37%) displ. norm : 0.2644327 α lambda -0.1590038E-03 maximum displ.: 0.1263508 α in ANC's #6, #7, #19, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -145.9986856 -0.145999E+03 0.374E-02 2.48 0.0 T 2 -145.9986308 0.547548E-04 0.117E-01 2.49 1.0 T 3 -145.9986904 -0.595621E-04 0.140E-02 2.48 1.0 T 4 -145.9986885 0.188433E-05 0.222E-02 2.49 1.0 T 5 -145.9986902 -0.165163E-05 0.107E-02 2.49 1.0 T 6 -145.9986907 -0.529887E-06 0.332E-03 2.48 2.8 T 7 -145.9986908 -0.934499E-07 0.826E-04 2.48 11.4 T 8 -145.9986908 -0.597484E-08 0.641E-04 2.48 14.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.063 sec * total energy : -144.2729189 Eh change -0.1183175E-03 Eh gradient norm : 0.0032388 Eh/α predicted -0.8506649E-04 ( -28.10%) displ. norm : 0.2921856 α lambda -0.1505598E-03 maximum displ.: 0.1310236 α in ANC's #6, #7, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -145.9996856 -0.146000E+03 0.491E-02 2.48 0.0 T 2 -145.9995831 0.102576E-03 0.161E-01 2.49 1.0 T 3 -145.9996935 -0.110462E-03 0.174E-02 2.48 1.0 T 4 -145.9996907 0.284023E-05 0.258E-02 2.48 1.0 T 5 -145.9996931 -0.237278E-05 0.160E-02 2.48 1.0 T 6 -145.9996943 -0.120292E-05 0.201E-03 2.48 4.7 T 7 -145.9996943 -0.206707E-07 0.107E-03 2.48 8.8 T 8 -145.9996943 -0.181903E-07 0.707E-04 2.48 13.4 T 9 -145.9996943 -0.853731E-08 0.333E-04 2.48 28.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.062 sec * total energy : -144.2730339 Eh change -0.1150296E-03 Eh gradient norm : 0.0021621 Eh/α predicted -0.8170726E-04 ( -28.97%) displ. norm : 0.3263325 α lambda -0.1557236E-03 maximum displ.: 0.1293030 α in ANC's #7, #6, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.0006313 -0.146001E+03 0.517E-02 2.48 0.0 T 2 -146.0005211 0.110200E-03 0.159E-01 2.48 1.0 T 3 -146.0006400 -0.118979E-03 0.197E-02 2.48 1.0 T 4 -146.0006361 0.397850E-05 0.282E-02 2.48 1.0 T 5 -146.0006401 -0.402593E-05 0.143E-02 2.48 1.0 T 6 -146.0006410 -0.956216E-06 0.265E-03 2.48 3.6 T 7 -146.0006411 -0.324383E-07 0.145E-03 2.48 6.5 T 8 -146.0006411 -0.386118E-07 0.104E-03 2.48 9.1 T 9 -146.0006411 -0.177644E-07 0.619E-04 2.48 15.3 T 10 -146.0006411 -0.112079E-07 0.481E-04 2.48 19.6 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.063 sec * total energy : -144.2731493 Eh change -0.1153472E-03 Eh gradient norm : 0.0022858 Eh/α predicted -0.8615467E-04 ( -25.31%) displ. norm : 0.3151524 α lambda -0.1314156E-03 maximum displ.: 0.1352800 α in ANC's #7, #8, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.0011917 -0.146001E+03 0.438E-02 2.47 0.0 T 2 -146.0011371 0.545595E-04 0.114E-01 2.48 1.0 T 3 -146.0011959 -0.587403E-04 0.217E-02 2.47 1.0 T 4 -146.0011935 0.230191E-05 0.263E-02 2.48 1.0 T 5 -146.0011969 -0.334484E-05 0.986E-03 2.47 1.0 T 6 -146.0011973 -0.416697E-06 0.341E-03 2.47 2.8 T 7 -146.0011974 -0.650215E-07 0.132E-03 2.47 7.2 T 8 -146.0011974 -0.197518E-07 0.954E-04 2.47 9.9 T 9 -146.0011974 -0.125742E-07 0.697E-04 2.47 13.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.063 sec * total energy : -144.2732451 Eh change -0.9580322E-04 Eh gradient norm : 0.0029387 Eh/α predicted -0.7223782E-04 ( -24.60%) displ. norm : 0.2819608 α lambda -0.1040982E-03 maximum displ.: 0.1196599 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.0008494 -0.146001E+03 0.341E-02 2.47 0.0 T 2 -146.0008223 0.270923E-04 0.775E-02 2.47 1.0 T 3 -146.0008515 -0.291795E-04 0.193E-02 2.47 1.0 T 4 -146.0008507 0.820986E-06 0.187E-02 2.47 1.0 T 5 -146.0008525 -0.183949E-05 0.599E-03 2.47 1.6 T 6 -146.0008527 -0.205626E-06 0.338E-03 2.47 2.8 T 7 -146.0008528 -0.584791E-07 0.781E-04 2.47 12.1 T 8 -146.0008528 -0.273073E-08 0.651E-04 2.47 14.5 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.063 sec * total energy : -144.2733216 Eh change -0.7658007E-04 Eh gradient norm : 0.0024688 Eh/α predicted -0.5618949E-04 ( -26.63%) displ. norm : 0.2687382 α lambda -0.8835235E-04 maximum displ.: 0.1190067 α in ANC's #7, #8, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.0003793 -0.146000E+03 0.297E-02 2.46 0.0 T 2 -146.0003668 0.124670E-04 0.548E-02 2.46 1.0 T 3 -146.0003800 -0.132171E-04 0.209E-02 2.46 1.0 T 4 -146.0003790 0.105489E-05 0.207E-02 2.46 1.0 T 5 -146.0003816 -0.255946E-05 0.467E-03 2.46 2.0 T 6 -146.0003817 -0.131279E-06 0.480E-03 2.46 2.0 T 7 -146.0003818 -0.926804E-07 0.523E-04 2.46 18.1 T 8 -146.0003818 -0.175226E-08 0.372E-04 2.46 25.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.063 sec * total energy : -144.2733867 Eh change -0.6505040E-04 Eh gradient norm : 0.0019169 Eh/α predicted -0.4736945E-04 ( -27.18%) displ. norm : 0.3693892 α lambda -0.7315863E-04 maximum displ.: 0.1588685 α in ANC's #7, #8, #12, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -145.9994001 -0.145999E+03 0.377E-02 2.44 0.0 T 2 -145.9993850 0.151016E-04 0.619E-02 2.45 1.0 T 3 -145.9994009 -0.159391E-04 0.289E-02 2.44 1.0 T 4 -145.9993990 0.192792E-05 0.287E-02 2.44 1.0 T 5 -145.9994040 -0.502984E-05 0.357E-03 2.44 2.6 T 6 -145.9994042 -0.136698E-06 0.605E-03 2.44 1.6 T 7 -145.9994043 -0.142401E-06 0.975E-04 2.44 9.7 T 8 -145.9994043 -0.531807E-08 0.920E-04 2.44 10.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.063 sec * total energy : -144.2734560 Eh change -0.6931676E-04 Eh gradient norm : 0.0020978 Eh/α predicted -0.3879830E-04 ( -44.03%) displ. norm : 0.1442945 α lambda -0.4738343E-04 maximum displ.: 0.0596691 α in ANC's #7, #8, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -145.9998075 -0.146000E+03 0.155E-02 2.44 0.0 T 2 -145.9998014 0.609524E-05 0.370E-02 2.44 1.0 T 3 -145.9998081 -0.671675E-05 0.823E-03 2.44 1.1 T 4 -145.9998073 0.833205E-06 0.113E-02 2.44 1.0 T 5 -145.9998082 -0.903421E-06 0.412E-03 2.44 2.3 T 6 -145.9998083 -0.926789E-07 0.102E-03 2.44 9.2 T 7 -145.9998083 -0.739789E-08 0.599E-04 2.44 15.8 T 8 -145.9998083 -0.389835E-08 0.558E-04 2.44 16.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.063 sec * total energy : -144.2734963 Eh change -0.4028364E-04 Eh gradient norm : 0.0019012 Eh/α predicted -0.2418761E-04 ( -39.96%) displ. norm : 0.5028454 α lambda -0.1009455E-03 maximum displ.: 0.2032038 α in ANC's #8, #7, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.0004191 -0.146000E+03 0.533E-02 2.43 0.0 T 2 -146.0003701 0.489580E-04 0.118E-01 2.43 1.0 T 3 -146.0004235 -0.534294E-04 0.312E-02 2.43 1.0 T 4 -146.0004192 0.437971E-05 0.378E-02 2.43 1.0 T 5 -146.0004248 -0.564279E-05 0.113E-02 2.43 1.0 T 6 -146.0004257 -0.855693E-06 0.346E-03 2.43 2.7 T 7 -146.0004258 -0.909845E-07 0.112E-03 2.43 8.4 T 8 -146.0004258 -0.841681E-08 0.105E-03 2.43 9.0 T 9 -146.0004258 -0.238113E-07 0.617E-04 2.43 15.3 T 10 -146.0004258 -0.727553E-08 0.489E-04 2.43 19.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.063 sec * total energy : -144.2735711 Eh change -0.7480820E-04 Eh gradient norm : 0.0026131 Eh/α predicted -0.5614855E-04 ( -24.94%) displ. norm : 0.1018460 α lambda -0.2991644E-04 maximum displ.: 0.0452149 α in ANC's #8, #7, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.0005739 -0.146001E+03 0.150E-02 2.43 0.0 T 2 -146.0005674 0.645938E-05 0.351E-02 2.43 1.0 T 3 -146.0005745 -0.712016E-05 0.794E-03 2.43 1.2 T 4 -146.0005743 0.205368E-06 0.980E-03 2.43 1.0 T 5 -146.0005747 -0.339492E-06 0.276E-03 2.43 3.4 T 6 -146.0005747 -0.408178E-07 0.130E-03 2.43 7.3 T 7 -146.0005747 -0.881315E-08 0.408E-04 2.43 23.2 T 8 -146.0005747 -0.110160E-08 0.407E-04 2.43 23.2 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.063 sec * total energy : -144.2735937 Eh change -0.2257279E-04 Eh gradient norm : 0.0016937 Eh/α predicted -0.1511629E-04 ( -33.03%) displ. norm : 0.2150498 α lambda -0.4312964E-04 maximum displ.: 0.0916454 α in ANC's #8, #4, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.0017230 -0.146002E+03 0.248E-02 2.43 0.0 T 2 -146.0017175 0.554034E-05 0.392E-02 2.43 1.0 T 3 -146.0017236 -0.612950E-05 0.187E-02 2.43 1.0 T 4 -146.0017215 0.205127E-05 0.202E-02 2.43 1.0 T 5 -146.0017248 -0.329514E-05 0.569E-03 2.43 1.7 T 6 -146.0017250 -0.128129E-06 0.346E-03 2.43 2.7 T 7 -146.0017251 -0.148004E-06 0.131E-03 2.43 7.2 T 8 -146.0017251 -0.199466E-07 0.959E-04 2.43 9.9 T 9 -146.0017251 -0.294515E-07 0.614E-04 2.43 15.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.063 sec * total energy : -144.2736275 Eh change -0.3387527E-04 Eh gradient norm : 0.0019077 Eh/α predicted -0.2201331E-04 ( -35.02%) displ. norm : 0.1187236 α lambda -0.1451341E-04 maximum displ.: 0.0528095 α in ANC's #8, #4, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.0004684 -0.146000E+03 0.121E-02 2.43 0.0 T 2 -146.0004657 0.268347E-05 0.256E-02 2.43 1.0 T 3 -146.0004686 -0.292668E-05 0.702E-03 2.43 1.3 T 4 -146.0004685 0.108339E-06 0.723E-03 2.43 1.3 T 5 -146.0004688 -0.250394E-06 0.143E-03 2.43 6.6 T 6 -146.0004688 -0.748776E-08 0.153E-03 2.43 6.2 T 7 -146.0004688 -0.102046E-07 0.282E-04 2.43 33.5 T 8 -146.0004688 -0.116637E-08 0.244E-04 2.43 38.8 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.063 sec * total energy : -144.2736440 Eh change -0.1641609E-04 Eh gradient norm : 0.0013224 Eh/α predicted -0.7304057E-05 ( -55.51%) displ. norm : 0.1907669 α lambda -0.2784806E-04 maximum displ.: 0.0869062 α in ANC's #4, #8, #3, ... * RMSD in coord.: 0.3421525 α energy gain -0.2011246E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1468038161695601E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011504 0.011550 0.011564 0.011672 0.011750 0.011808 0.011939 0.012040 0.012297 0.012416 0.012577 Highest eigenvalues 1.410114 1.412073 1.432041 1.492739 1.496479 2.411847 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.0005494 -0.146001E+03 0.172E-02 2.42 0.0 T 2 -146.0005474 0.203987E-05 0.246E-02 2.42 1.0 T 3 -146.0005494 -0.208534E-05 0.138E-02 2.42 1.0 T 4 -146.0005488 0.673252E-06 0.136E-02 2.42 1.0 T 5 -146.0005501 -0.136832E-05 0.176E-03 2.42 5.4 T 6 -146.0005502 -0.236296E-07 0.249E-03 2.42 3.8 T 7 -146.0005502 -0.257804E-07 0.648E-04 2.42 14.6 T 8 -146.0005502 0.142475E-08 0.585E-04 2.42 16.1 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.063 sec * total energy : -144.2736693 Eh change -0.2534195E-04 Eh gradient norm : 0.0013332 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0325914 α lambda -0.1049495E-04 maximum displ.: 0.0119464 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.0005811 -0.146001E+03 0.728E-03 2.42 0.0 T 2 -146.0005805 0.582045E-06 0.118E-02 2.42 1.0 T 3 -146.0005812 -0.675188E-06 0.537E-03 2.42 1.8 T 4 -146.0005812 0.112707E-07 0.599E-03 2.42 1.6 T 5 -146.0005813 -0.142841E-06 0.374E-04 2.42 25.3 T 6 -146.0005813 -0.101474E-08 0.548E-04 2.42 17.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.063 sec * total energy : -144.2736774 Eh change -0.8065190E-05 Eh gradient norm : 0.0006873 Eh/α predicted -0.5287467E-05 ( -34.44%) displ. norm : 0.0486205 α lambda -0.8808528E-05 maximum displ.: 0.0201679 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.0006131 -0.146001E+03 0.905E-03 2.42 0.0 T 2 -146.0006108 0.229152E-05 0.220E-02 2.42 1.0 T 3 -146.0006135 -0.270358E-05 0.416E-03 2.42 2.3 T 4 -146.0006135 0.359566E-07 0.448E-03 2.42 2.1 T 5 -146.0006136 -0.783859E-07 0.190E-03 2.42 5.0 T 6 -146.0006136 -0.170744E-07 0.142E-03 2.42 6.7 T 7 -146.0006136 -0.985548E-08 0.314E-04 2.42 30.1 T 8 -146.0006136 -0.863167E-09 0.201E-04 2.42 46.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.063 sec * total energy : -144.2736831 Eh change -0.5705190E-05 Eh gradient norm : 0.0014704 Eh/α predicted -0.4412276E-05 ( -22.66%) displ. norm : 0.1570108 α lambda -0.2587035E-04 maximum displ.: 0.0659966 α in ANC's #6, #3, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.0005247 -0.146001E+03 0.283E-02 2.41 0.0 T 2 -146.0005193 0.537516E-05 0.405E-02 2.41 1.0 T 3 -146.0005270 -0.769627E-05 0.234E-02 2.41 1.0 T 4 -146.0005279 -0.909223E-06 0.223E-02 2.41 1.0 T 5 -146.0005298 -0.192079E-05 0.234E-03 2.41 4.0 T 6 -146.0005299 -0.103393E-06 0.158E-03 2.41 6.0 T 7 -146.0005300 -0.263916E-07 0.164E-03 2.41 5.8 T 8 -146.0005300 -0.345949E-09 0.129E-03 2.41 7.3 T 9 -146.0005300 -0.187639E-07 0.322E-04 2.41 29.3 T 10 -146.0005300 -0.203335E-08 0.270E-04 2.41 35.0 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.063 sec * total energy : -144.2736734 Eh change 0.9685313E-05 Eh gradient norm : 0.0037200 Eh/α predicted -0.1307856E-04 (-235.03%) displ. norm : 0.0242942 α lambda -0.3703176E-04 maximum displ.: 0.0197280 α in ANC's #1, #24, #15, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.0006027 -0.146001E+03 0.126E-02 2.41 0.0 T 2 -146.0005978 0.482706E-05 0.298E-02 2.41 1.0 T 3 -146.0006038 -0.601064E-05 0.702E-03 2.41 1.3 T 4 -146.0006037 0.146324E-06 0.721E-03 2.41 1.3 T 5 -146.0006041 -0.412680E-06 0.142E-03 2.41 6.6 T 6 -146.0006042 -0.379753E-07 0.100E-03 2.41 9.4 T 7 -146.0006042 -0.406010E-08 0.686E-04 2.41 13.8 T 8 -146.0006042 -0.301731E-08 0.257E-04 2.41 36.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737001 Eh change -0.2671938E-04 Eh gradient norm : 0.0018259 Eh/α predicted -0.1852858E-04 ( -30.65%) displ. norm : 0.0724436 α lambda -0.2066618E-04 maximum displ.: 0.0316568 α in ANC's #6, #3, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.0005081 -0.146001E+03 0.168E-02 2.41 0.0 T 2 -146.0004993 0.875958E-05 0.414E-02 2.41 1.0 T 3 -146.0005095 -0.102049E-04 0.892E-03 2.41 1.1 T 4 -146.0005095 -0.277169E-09 0.954E-03 2.41 1.0 T 5 -146.0005099 -0.342026E-06 0.132E-03 2.41 7.2 T 6 -146.0005099 -0.600082E-08 0.172E-03 2.41 5.5 T 7 -146.0005099 -0.105010E-07 0.565E-04 2.41 16.7 T 8 -146.0005099 -0.164056E-08 0.413E-04 2.41 22.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737143 Eh change -0.1414364E-04 Eh gradient norm : 0.0011054 Eh/α predicted -0.1035810E-04 ( -26.77%) displ. norm : 0.0748731 α lambda -0.7340017E-05 maximum displ.: 0.0349126 α in ANC's #6, #3, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.0005509 -0.146001E+03 0.666E-03 2.41 0.0 T 2 -146.0005508 0.100369E-06 0.662E-03 2.41 1.4 T 3 -146.0005509 -0.361274E-07 0.600E-03 2.41 1.6 T 4 -146.0005508 0.890207E-07 0.582E-03 2.41 1.6 T 5 -146.0005510 -0.217504E-06 0.560E-04 2.41 16.9 T 6 -146.0005510 -0.327023E-08 0.277E-04 2.41 34.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737241 Eh change -0.9850984E-05 Eh gradient norm : 0.0008071 Eh/α predicted -0.3681203E-05 ( -62.63%) displ. norm : 0.3498728 α lambda -0.3073690E-04 maximum displ.: 0.1588302 α in ANC's #6, #3, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.0001213 -0.146000E+03 0.291E-02 2.40 0.0 T 2 -146.0001178 0.342344E-05 0.346E-02 2.40 1.0 T 3 -146.0001200 -0.220153E-05 0.272E-02 2.40 1.0 T 4 -146.0001179 0.213617E-05 0.231E-02 2.40 1.0 T 5 -146.0001227 -0.475678E-05 0.443E-03 2.40 2.1 T 6 -146.0001229 -0.243241E-06 0.200E-03 2.40 4.7 T 7 -146.0001229 -0.124692E-07 0.973E-04 2.40 9.7 T 8 -146.0001229 -0.175597E-07 0.481E-04 2.40 19.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737531 Eh change -0.2904606E-04 Eh gradient norm : 0.0009437 Eh/α predicted -0.1620543E-04 ( -44.21%) displ. norm : 0.2409720 α lambda -0.1369802E-04 maximum displ.: 0.1083837 α in ANC's #6, #3, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.0001167 -0.146000E+03 0.207E-02 2.39 0.0 T 2 -146.0001137 0.305690E-05 0.312E-02 2.39 1.0 T 3 -146.0001166 -0.291612E-05 0.158E-02 2.39 1.0 T 4 -146.0001161 0.499175E-06 0.131E-02 2.39 1.0 T 5 -146.0001174 -0.129032E-05 0.415E-03 2.39 2.3 T 6 -146.0001175 -0.838172E-07 0.189E-03 2.39 5.0 T 7 -146.0001175 -0.224063E-07 0.438E-04 2.39 21.6 T 8 -146.0001175 0.180501E-08 0.423E-04 2.39 22.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737664 Eh change -0.1328151E-04 Eh gradient norm : 0.0012059 Eh/α predicted -0.7027250E-05 ( -47.09%) displ. norm : 0.1644946 α lambda -0.1005348E-04 maximum displ.: 0.0717946 α in ANC's #6, #2, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.0005645 -0.146001E+03 0.134E-02 2.39 0.0 T 2 -146.0005617 0.279079E-05 0.250E-02 2.39 1.0 T 3 -146.0005647 -0.295881E-05 0.853E-03 2.39 1.1 T 4 -146.0005646 0.728452E-07 0.829E-03 2.39 1.1 T 5 -146.0005648 -0.241029E-06 0.287E-03 2.39 3.3 T 6 -146.0005649 -0.368353E-07 0.740E-04 2.39 12.8 T 7 -146.0005649 -0.343024E-08 0.334E-04 2.39 28.3 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737783 Eh change -0.1182154E-04 Eh gradient norm : 0.0008355 Eh/α predicted -0.5090107E-05 ( -56.94%) displ. norm : 0.1886185 α lambda -0.1318336E-04 maximum displ.: 0.0852966 α in ANC's #2, #3, #6, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.0008268 -0.146001E+03 0.170E-02 2.38 0.0 T 2 -146.0008218 0.505067E-05 0.329E-02 2.38 1.0 T 3 -146.0008274 -0.565085E-05 0.107E-02 2.38 1.0 T 4 -146.0008268 0.639530E-06 0.122E-02 2.38 1.0 T 5 -146.0008277 -0.954470E-06 0.379E-03 2.38 2.5 T 6 -146.0008278 -0.761788E-07 0.192E-03 2.38 4.9 T 7 -146.0008278 -0.276345E-07 0.555E-04 2.38 17.0 T 8 -146.0008278 -0.166199E-08 0.348E-04 2.38 27.1 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737917 Eh change -0.1342807E-04 Eh gradient norm : 0.0005331 Eh/α predicted -0.6696910E-05 ( -50.13%) displ. norm : 0.1306570 α lambda -0.7113272E-05 maximum displ.: 0.0611585 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.0005478 -0.146001E+03 0.119E-02 2.38 0.0 T 2 -146.0005450 0.279266E-05 0.275E-02 2.38 1.0 T 3 -146.0005480 -0.307666E-05 0.645E-03 2.38 1.5 T 4 -146.0005470 0.107896E-05 0.587E-03 2.38 1.6 T 5 -146.0005481 -0.111330E-05 0.234E-03 2.38 4.0 T 6 -146.0005481 -0.539556E-07 0.766E-04 2.38 12.3 T 7 -146.0005481 0.127270E-08 0.629E-04 2.38 15.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737987 Eh change -0.7016348E-05 Eh gradient norm : 0.0006848 Eh/α predicted -0.3586837E-05 ( -48.88%) displ. norm : 0.1269050 α lambda 0.1291779E-05 maximum displ.: 0.0593551 α in ANC's #2, #3, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.0001634 -0.146000E+03 0.117E-02 2.38 0.0 T 2 -146.0001606 0.282749E-05 0.276E-02 2.38 1.0 T 3 -146.0001637 -0.311218E-05 0.620E-03 2.38 1.5 T 4 -146.0001626 0.111664E-05 0.581E-03 2.38 1.6 T 5 -146.0001637 -0.114468E-05 0.238E-03 2.38 4.0 T 6 -146.0001638 -0.564239E-07 0.757E-04 2.38 12.5 T 7 -146.0001638 0.101332E-08 0.644E-04 2.38 14.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.063 sec * total energy : -144.2737983 Eh change 0.3645712E-06 Eh gradient norm : 0.0014061 Eh/α predicted 0.6484222E-06 ( 77.86%) displ. norm : 0.0308180 α lambda -0.5616474E-05 maximum displ.: 0.0112407 α in ANC's #6, #9, #11, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.0006081 -0.146001E+03 0.688E-03 2.38 0.0 T 2 -146.0006058 0.232324E-05 0.182E-02 2.38 1.0 T 3 -146.0006085 -0.268813E-05 0.315E-03 2.38 3.0 T 4 -146.0006076 0.926665E-06 0.500E-03 2.38 1.9 T 5 -146.0006085 -0.941391E-06 0.309E-03 2.38 3.1 T 6 -146.0006086 -0.109476E-06 0.553E-04 2.38 17.1 T 7 -146.0006086 -0.559854E-08 0.408E-04 2.38 23.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.063 sec * total energy : -144.2738042 Eh change -0.5833406E-05 Eh gradient norm : 0.0004837 Eh/α predicted -0.2812612E-05 ( -51.78%) displ. norm : 0.0404815 α lambda -0.4613138E-05 maximum displ.: 0.0132239 α in ANC's #7, #11, #24, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.0007784 -0.146001E+03 0.653E-03 2.38 0.0 T 2 -146.0007775 0.899206E-06 0.166E-02 2.38 1.0 T 3 -146.0007786 -0.106468E-05 0.289E-03 2.38 3.3 T 4 -146.0007784 0.195416E-06 0.474E-03 2.38 2.0 T 5 -146.0007786 -0.196738E-06 0.192E-03 2.38 4.9 T 6 -146.0007786 -0.300001E-07 0.105E-03 2.38 9.0 T 7 -146.0007786 -0.101565E-07 0.207E-04 2.38 45.5 T 8 -146.0007786 0.153889E-08 0.238E-04 2.38 39.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.063 sec * total energy : -144.2738091 Eh change -0.4888781E-05 Eh gradient norm : 0.0003759 Eh/α predicted -0.2311163E-05 ( -52.73%) displ. norm : 0.0624582 α lambda -0.3625336E-05 maximum displ.: 0.0270156 α in ANC's #3, #2, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 35 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0202775 Eh -12.7244 kcal/mol total RMSD : 0.3938460 a0 0.2084 Å total power (kW/mol): -1.5211057 (step) -7.0111 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.594 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.543 sec ( 7.157%) ANC generation ... 0 min, 0.026 sec ( 0.342%) coordinate transformation ... 0 min, 0.003 sec ( 0.039%) single point calculation ... 0 min, 6.921 sec ( 91.145%) optimization log ... 0 min, 0.020 sec ( 0.262%) hessian update ... 0 min, 0.004 sec ( 0.052%) rational function ... 0 min, 0.016 sec ( 0.216%) ================ final structure: ================ 112 xtb: 6.5.1 (b24c23e) N -2.74438649363735 -3.62056763557013 2.64328683535291 C -2.08977006456164 -4.55724392449775 1.74302177013571 C -2.35072217555515 -5.99797392031833 2.16830745487655 N -3.73501698450737 -6.12465593508276 2.58816239480065 C -4.64156307166028 -6.06777523592808 1.45670387312883 C -6.03256873750713 -5.67320677001365 1.93503830128310 N -5.96486503918764 -4.64146247409715 2.95928350023620 Mo -4.14152419739032 -4.45892369944743 3.85125569236814 N -3.19893784399971 -5.70633767666475 5.10445578793305 C -3.25679677876134 -7.11119381571873 4.76429682597311 C -3.95704089937566 -7.30171752739194 3.41280922313027 H -3.80254317600262 -7.69527303605130 5.52727116898299 H -2.24919399406336 -7.55162692718397 4.69403091064528 H -5.03401192330845 -7.40306205209556 3.57217189222879 H -3.59288426112755 -8.21778886933285 2.91863174036783 H -6.58292517515547 -5.33196698647598 1.04711227489183 H -6.56266618496576 -6.57055242688612 2.30442131228666 H -4.28293676299576 -5.29301019679279 0.77464530336466 H -4.67617719176748 -7.02575350836769 0.91112127470489 H -0.99988881070598 -4.42522110059999 1.73971766396162 H -2.42084216462214 -4.41263196086857 0.69903668479564 H -1.71397710994020 -6.22335408786401 3.02585426705124 H -2.10372974087999 -6.69728830905998 1.35233422368706 C -2.50273991875859 -2.22802409143805 2.24306686041618 C -1.02272778761461 -1.93828070834447 1.88290867678412 C 0.00544494788448 -2.26508421483784 2.96537837648931 C 1.41486860505984 -1.91378495067369 2.48292250405225 C 2.50499738459704 -2.44548336071007 3.39668885264748 Cl 2.63672807192071 -4.23102378218855 3.26196880108082 C -2.95359458481523 -1.28105678682604 3.36465023726524 C -2.94908594046353 0.19776567401252 2.98624015376530 C -3.86391821169330 0.43605568204969 1.79065394829365 C -3.43722794019241 -0.43756320629984 0.61712649090130 C -3.38571590282014 -1.91388340661960 1.00300280106965 C -7.30522409137650 -4.30973425485893 3.44785675047004 C -7.80210287188741 -5.41037845506017 4.43735656828879 C -6.83583837736917 -5.65343142536842 5.59085593997881 C -6.99325679254052 -7.03048568726498 6.23755667368533 C -8.32451213296480 -7.15870565338439 6.96039311876722 Cl -8.44335327493904 -8.75089324681045 7.77918188162785 C -7.35032740479103 -2.95210306294444 4.17211074232192 C -7.02353872599752 -1.79914551565376 3.22951651493899 C -8.04084919775071 -1.71937532892124 2.09813179290659 C -8.07650336950051 -3.05147222606650 1.35871134084218 C -8.37983663538886 -4.18686878507815 2.33353830760741 C -2.54495809173034 -5.38521671492318 6.38079423921437 C -3.65774181848674 -5.34964157616672 7.46218194177578 C -3.27332856476319 -4.85321749686780 8.85368142284455 C -4.49881084922053 -4.80509931311592 9.76678232249686 C -4.16644954686774 -4.31072855569502 11.16368506662523 Cl -3.09922768839837 -5.46613180197658 12.02794484875812 C -1.45115557729023 -6.39193279494905 6.80311543538899 C -0.18270900092369 -6.19572935630481 5.97792678338570 C 0.50151078402846 -4.87936204063906 6.36352743527090 C -0.51565031873533 -3.87952008899257 6.91976348678112 C -1.86482058304016 -4.00230455020099 6.21727911748054 H -0.76145949567422 -2.47208971103665 0.96639528739840 H -0.93893654285807 -0.87734565809024 1.65394170504066 H -0.03517351187047 -3.32357579486076 3.22525771284926 H -0.21368109788082 -1.69854003824518 3.87052366749340 H 1.57194457523867 -2.31073903941422 1.47730054218326 H 1.52202446212960 -0.82779879104419 2.43223016685567 H 2.29618406702445 -2.22878120270316 4.44358852772511 H 3.48387128016884 -2.05366689002908 3.12210779199706 H -3.97835669546951 -1.54603799079504 3.61596399338549 H -2.34396544449646 -1.44664540737881 4.25381408355286 H -1.94105499645094 0.54814775515342 2.75855160084362 H -3.30678012525626 0.77328791398133 3.84301392801206 H -3.83925781938368 1.48841707721178 1.49831221743171 H -4.88945139968358 0.18940524653565 2.07241374033051 H -2.45827678356506 -0.11424681912123 0.25778604710551 H -4.14259536314414 -0.31421217230035 -0.20922680390624 H -3.02815436773919 -2.47959403391049 0.13894218712186 H -4.39656617940031 -2.26500830991623 1.23997293709384 H -8.77820513470863 -5.10935316203918 4.81886097464090 H -7.94344799618484 -6.34127583846456 3.88189443921667 H -6.96929332236848 -4.88468838661035 6.35435187683539 H -5.80443745896458 -5.55452834943529 5.19596633497565 H -6.18770412122007 -7.18375176979803 6.95779370930052 H -6.92012046888640 -7.81402577473242 5.47967187790634 H -9.16658681706592 -7.10538238511359 6.27290473163811 H -8.42743000416859 -6.40193685624959 7.73712391769932 H -6.66533121903489 -2.94061081082158 5.01318200201544 H -8.36018818832843 -2.81308289023428 4.56733396346784 H -7.00186418754761 -0.86261267189456 3.79081690314088 H -6.02737469652401 -1.97404836074308 2.81371764183425 H -7.78035762951334 -0.91307741952283 1.40888916499241 H -9.02989213000962 -1.50234288830371 2.50984620521966 H -7.10670669640602 -3.21432383440098 0.88382903066493 H -8.83812204255426 -3.02991685801582 0.57488269051754 H -8.51180740401457 -5.12855380733609 1.79887007776359 H -9.33202445934113 -3.97218205173821 2.82461916544744 H -4.44836667297456 -4.69983329412081 7.07897726661391 H -4.06345811926699 -6.36173008908412 7.55363173218894 H -2.53043704832850 -5.51075883806263 9.30710851028114 H -2.85122160679688 -3.85056688084742 8.78370191928606 H -4.95168909271946 -5.79671513567095 9.83200149085619 H -5.23714871849268 -4.11999111716763 9.34352449717881 H -3.62918912629885 -3.36349741953673 11.13286904122397 H -5.06175547117816 -4.21359248346577 11.77679163098405 H -1.81242444954589 -7.41792189498762 6.73715974083387 H -1.20520315196346 -6.22048944918326 7.85002582001048 H -0.44051274108989 -6.17048133650639 4.91710171757762 H 0.50132842463432 -7.03400140958576 6.12923801125296 H 1.27373155134518 -5.06366594236308 7.11363928966871 H 0.99363231580716 -4.46191007447418 5.48533336680483 H -0.14034292762161 -2.86209665531247 6.79137198019576 H -0.64204820750834 -4.03925396887765 7.99123285864069 H -2.52994006078861 -3.22164627129043 6.58640886935158 H -1.72667388870261 -3.83385056465761 5.14309843782612 N -4.45814449620643 -3.14014488532981 5.05105925554343 N -4.63981890862608 -2.37757114861123 5.89108871345285 Bond Distances (Angstroems) --------------------------- N1-C2=1.4548 N1-Mo8=2.0283 N1-C24=1.4689 C2-N1=1.4548 C2-C3=1.5247 C2-H20=1.0979 C2-H21=1.1047 C3-C2=1.5247 C3-N4=1.4521 C3-H22=1.0916 C3-H23=1.1027 N4-C3=1.4521 N4-C5=1.4510 N4-Mo8=2.1296 N4-C11=1.4542 C5-N4=1.4510 C5-C6=1.5230 C5-H18=1.0927 C5-H19=1.1030 C6-C5=1.5230 C6-N7=1.4554 C6-H16=1.0990 C6-H17=1.1057 N7-C6=1.4554 N7-Mo8=2.0380 N7-C35=1.4647 Mo8-N1=2.0283 Mo8-N4=2.1296 Mo8-N7=2.0380 Mo8-N9=2.0038 Mo8-N111=1.8108 N9-Mo8=2.0038 N9-C10=1.4466 N9-C46=1.4696 C10-N9=1.4466 C10-C11=1.5340 C10-H12=1.1050 C10-H13=1.1019 C11-N4=1.4542 C11-C10=1.5340 C11-H14=1.0934 C11-H15=1.1027 H12-C10=1.1050 H13-C10=1.1019 H14-C11=1.0934 H15-C11=1.1027 H16-C6=1.0990 H17-C6=1.1057 H18-C5=1.0927 H19-C5=1.1030 H20-C2=1.0979 H21-C2=1.1047 H22-C3=1.0916 H23-C3=1.1027 C24-N1=1.4689 C24-C25=1.5505 C24-C30=1.5356 C24-C34=1.5544 C25-C24=1.5505 C25-C26=1.5283 C25-H57=1.0923 C25-H58=1.0886 C26-C25=1.5283 C26-C27=1.5306 C26-H59=1.0907 C26-H60=1.0901 C27-C26=1.5306 C27-C28=1.5186 C27-H61=1.0925 C27-H62=1.0924 C28-C27=1.5186 C28-Cl29=1.7955 C28-H63=1.0893 C28-H64=1.0895 Cl29-C28=1.7955 C30-C24=1.5356 C30-C31=1.5265 C30-H65=1.0879 C30-H66=1.0907 C31-C30=1.5265 C31-C32=1.5242 C31-H67=1.0912 C31-H68=1.0924 C32-C31=1.5242 C32-C33=1.5240 C32-H69=1.0925 C32-H70=1.0918 C33-C32=1.5240 C33-C34=1.5268 C33-H71=1.0918 C33-H72=1.0934 C34-C24=1.5544 C34-C33=1.5268 C34-H73=1.0929 C34-H74=1.0960 C35-N7=1.4647 C35-C36=1.5612 C35-C41=1.5394 C35-C45=1.5529 C36-C35=1.5612 C36-C37=1.5242 C36-H75=1.0904 C36-H76=1.0932 C37-C36=1.5242 C37-C38=1.5295 C37-H77=1.0917 C37-H78=1.1088 C38-C37=1.5295 C38-C39=1.5203 C38-H79=1.0914 C38-H80=1.0926 C39-C38=1.5203 C39-Cl40=1.7943 C39-H81=1.0884 C39-H82=1.0893 Cl40-C39=1.7943 C41-C35=1.5394 C41-C42=1.5247 C41-H83=1.0848 C41-H84=1.0933 C42-C41=1.5247 C42-C43=1.5236 C42-H85=1.0921 C42-H86=1.0935 C43-C42=1.5236 C43-C44=1.5240 C43-H87=1.0923 C43-H88=1.0931 C44-C43=1.5240 C44-C45=1.5269 C44-H89=1.0920 C44-H90=1.0931 C45-C35=1.5529 C45-C44=1.5269 C45-H91=1.0909 C45-H92=1.0927 C46-N9=1.4696 C46-C47=1.5521 C46-C52=1.5454 C46-C56=1.5498 C47-C46=1.5521 C47-C48=1.5266 C47-H93=1.0928 C47-H94=1.0942 C48-C47=1.5266 C48-C49=1.5290 C48-H95=1.0908 C48-H96=1.0901 C49-C48=1.5290 C49-C50=1.5186 C49-H97=1.0921 C49-H98=1.0925 C50-C49=1.5186 C50-Cl51=1.7947 C50-H99=1.0894 C50-H100=1.0895 Cl51-C50=1.7947 C52-C46=1.5454 C52-C53=1.5259 C52-H101=1.0897 C52-H102=1.0890 C53-C52=1.5259 C53-C54=1.5329 C53-H103=1.0920 C53-H104=1.0925 C54-C53=1.5329 C54-C55=1.5309 C54-H105=1.0922 C54-H106=1.0898 C55-C54=1.5309 C55-C56=1.5260 C55-H107=1.0920 C55-H108=1.0907 C56-C46=1.5498 C56-C55=1.5260 C56-H109=1.0900 C56-H110=1.0961 H57-C25=1.0923 H58-C25=1.0886 H59-C26=1.0907 H60-C26=1.0901 H61-C27=1.0925 H62-C27=1.0924 H63-C28=1.0893 H64-C28=1.0895 H65-C30=1.0879 H66-C30=1.0907 H67-C31=1.0912 H68-C31=1.0924 H69-C32=1.0925 H70-C32=1.0918 H71-C33=1.0918 H72-C33=1.0934 H73-C34=1.0929 H74-C34=1.0960 H75-C36=1.0904 H76-C36=1.0932 H77-C37=1.0917 H78-C37=1.1088 H79-C38=1.0914 H80-C38=1.0926 H81-C39=1.0884 H82-C39=1.0893 H83-C41=1.0848 H84-C41=1.0933 H85-C42=1.0921 H86-C42=1.0935 H87-C43=1.0923 H88-C43=1.0931 H89-C44=1.0920 H90-C44=1.0931 H91-C45=1.0909 H92-C45=1.0927 H93-C47=1.0928 H94-C47=1.0942 H95-C48=1.0908 H96-C48=1.0901 H97-C49=1.0921 H98-C49=1.0925 H99-C50=1.0894 H100-C50=1.0895 H101-C52=1.0897 H102-C52=1.0890 H103-C53=1.0920 H104-C53=1.0925 H105-C54=1.0922 H106-C54=1.0898 H107-C55=1.0920 H108-C55=1.0907 H109-C56=1.0900 H110-C56=1.0961 N111-Mo8=1.8108 N111-N112=1.1490 N112-N111=1.1490 C H Rav=1.0933 sigma=0.0047 Rmin=1.0848 Rmax=1.1088 66 C C Rav=1.5323 sigma=0.0115 Rmin=1.5186 Rmax=1.5612 33 N C Rav=1.4575 sigma=0.0078 Rmin=1.4466 Rmax=1.4696 9 N N Rav=1.1490 sigma=0.0000 Rmin=1.1490 Rmax=1.1490 1 Cl C Rav=1.7948 sigma=0.0005 Rmin=1.7943 Rmax=1.7955 3 Mo N Rav=2.0021 sigma=0.1047 Rmin=1.8108 Rmax=2.1296 5 selected bond angles (degree) -------------------- Mo8-N1-C2=114.35 C24-N1-C2=111.58 C24-N1-Mo8=131.87 C3-C2-N1=111.03 H20-C2-N1=111.79 H20-C2-C3=106.52 H21-C2-N1=111.45 H21-C2-C3=109.63 H21-C2-H20=106.20 N4-C3-C2=109.04 H22-C3-C2=108.32 H22-C3-N4=108.11 H23-C3-C2=110.76 H23-C3-N4=111.85 H23-C3-H22=108.65 C5-N4-C3=111.51 Mo8-N4-C3=106.57 Mo8-N4-C5=108.21 C11-N4-C3=112.34 C11-N4-C5=112.24 C11-N4-Mo8=105.52 C6-C5-N4=109.63 H18-C5-N4=108.03 H18-C5-C6=108.19 H19-C5-N4=111.79 H19-C5-C6=110.59 H19-C5-H18=108.50 N7-C6-C5=111.24 H16-C6-C5=106.50 H16-C6-N7=111.83 H17-C6-C5=109.42 H17-C6-N7=111.25 H17-C6-H16=106.37 Mo8-N7-C6=114.40 C35-N7-C6=110.65 C35-N7-Mo8=130.73 N4-Mo8-N1= 80.71 N7-Mo8-N1=113.12 N7-Mo8-N4= 80.86 N9-Mo8-N1=107.80 N9-Mo8-N4= 78.12 N9-Mo8-N7=129.70 N111-Mo8-N1=102.36 N111-Mo8-N4=174.88 N111-Mo8-N7=101.47 N111-Mo8-N9= 96.96 C10-N9-Mo8=116.02 C46-N9-Mo8=128.06 C46-N9-C10=115.73 C11-C10-N9=110.25 H12-C10-N9=111.76 H12-C10-C11=108.49 H13-C10-N9=111.51 H13-C10-C11=108.16 H13-C10-H12=106.52 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=345.30 C3-C2-N1-C24=180.10 H20-C2-N1-Mo8=226.50 H20-C2-N1-C24= 61.30 H21-C2-N1-Mo8=107.83 H21-C2-N1-C24=302.63 N4-C3-C2-N1= 40.72 N4-C3-C2-H20=162.64 N4-C3-C2-H21=277.14 H22-C3-C2-N1=283.28 H22-C3-C2-H20= 45.20 H22-C3-C2-H21=159.70 H23-C3-C2-N1=164.22 H23-C3-C2-H20=286.14 H23-C3-C2-H21= 40.64 C5-N4-C3-C2= 72.31 C5-N4-C3-H22=189.88 C5-N4-C3-H23=309.46 Mo8-N4-C3-C2=314.41 Mo8-N4-C3-H22= 71.98 Mo8-N4-C3-H23=191.56 C11-N4-C3-C2=199.31 C11-N4-C3-H22=316.88 C11-N4-C3-H23= 76.46 C6-C5-N4-C3=201.42 C6-C5-N4-Mo8=318.32 C6-C5-N4-C11= 74.36 H18-C5-N4-C3=319.10 H18-C5-N4-Mo8= 76.00 H18-C5-N4-C11=192.04 H19-C5-N4-C3= 78.41 H19-C5-N4-Mo8=195.32 H19-C5-N4-C11=311.35 N7-C6-C5-N4= 40.08 N7-C6-C5-H18=282.50 N7-C6-C5-H19=163.80 H16-C6-C5-N4=162.16 H16-C6-C5-H18= 44.58 H16-C6-C5-H19=285.88 H17-C6-C5-N4=276.75 H17-C6-C5-H18=159.17 H17-C6-C5-H19= 40.47 Mo8-N7-C6-C5=341.75 Mo8-N7-C6-H16=222.80 Mo8-N7-C6-H17=104.02 C35-N7-C6-C5=182.25 C35-N7-C6-H16= 63.30 C35-N7-C6-H17=304.52 N4-Mo8-N1-C2=351.84 N4-Mo8-N1-C24=153.24 N7-Mo8-N1-C2=276.02 N7-Mo8-N1-C24= 77.42 N9-Mo8-N1-C2= 66.09 N9-Mo8-N1-C24=227.49 N111-Mo8-N1-C2=167.67 N111-Mo8-N1-C24=329.07 N1-Mo8-N4-C3= 30.04 N1-Mo8-N4-C5=269.99 N1-Mo8-N4-C11=149.66 N7-Mo8-N4-C3=145.46 N7-Mo8-N4-C5= 25.41 N7-Mo8-N4-C11=265.08 N9-Mo8-N4-C3=279.49 N9-Mo8-N4-C5=159.44 N9-Mo8-N4-C11= 39.11 N111-Mo8-N4-C3=262.85 N111-Mo8-N4-C5=142.80 N111-Mo8-N4-C11= 22.47 N1-Mo8-N7-C6= 72.18 N1-Mo8-N7-C35=226.56 N4-Mo8-N7-C6=356.45 N4-Mo8-N7-C35=150.83 N9-Mo8-N7-C6=290.31 N9-Mo8-N7-C35= 84.69 N111-Mo8-N7-C6=181.09 N111-Mo8-N7-C35=335.47 C10-N9-Mo8-N1=259.58 C10-N9-Mo8-N4=335.65 C10-N9-Mo8-N7= 42.96 C10-N9-Mo8-N111=154.17 C46-N9-Mo8-N1= 84.79 C46-N9-Mo8-N4=160.86 C46-N9-Mo8-N7=228.17 C46-N9-Mo8-N111=339.38 C11-C10-N9-Mo8= 4.74 C11-C10-N9-C46=180.19 H12-C10-N9-Mo8=244.00 H12-C10-N9-C46= 59.44 H13-C10-N9-Mo8=124.89 H13-C10-N9-C46=300.34 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 274 : : # atomic orbitals 270 : : # shells 162 : : # electrons 267 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -146.0007786 -0.146001E+03 0.116E-04 2.38 0.0 T 2 -146.0007786 0.142194E-09 0.276E-04 2.38 34.2 T 3 -146.0007786 -0.362206E-09 0.811E-05 2.38 116.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0569619 -28.7614 ... ... ... ... 128 2.0000 -0.3858338 -10.4991 129 2.0000 -0.3855627 -10.4917 130 2.0000 -0.3485393 -9.4842 131 2.0000 -0.3377701 -9.1912 132 2.0000 -0.3225840 -8.7780 133 1.7909 -0.2939012 -7.9975 134 1.2091 -0.2913737 -7.9287 (HOMO) 135 -0.2039552 -5.5499 (LUMO) 136 -0.1927855 -5.2460 137 -0.1656213 -4.5068 138 -0.1634153 -4.4468 139 -0.1589899 -4.3263 ... ... ... 270 1.9831203 53.9634 ------------------------------------------------------------- HL-Gap 0.0874185 Eh 2.3788 eV Fermi-level -0.2701510 Eh -7.3512 eV SCC (total) 0 d, 0 h, 0 min, 0.125 sec SCC setup ... 0 min, 0.003 sec ( 2.288%) Dispersion ... 0 min, 0.003 sec ( 2.070%) classical contributions ... 0 min, 0.000 sec ( 0.200%) integral evaluation ... 0 min, 0.013 sec ( 10.100%) iterations ... 0 min, 0.042 sec ( 33.903%) molecular gradient ... 0 min, 0.063 sec ( 50.237%) printout ... 0 min, 0.001 sec ( 1.163%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -144.273809056188 Eh :: :: total w/o Gsasa/hb -144.235377646704 Eh :: :: gradient norm 0.000379528156 Eh/a0 :: :: HOMO-LUMO gap 2.378777908719 eV :: ::.................................................:: :: SCC energy -146.000778639233 Eh :: :: -> isotropic ES 0.095436229991 Eh :: :: -> anisotropic ES 0.025467891482 Eh :: :: -> anisotropic XC 0.084980732104 Eh :: :: -> dispersion -0.155517288487 Eh :: :: -> Gsolv -0.047077053082 Eh :: :: -> Gelec -0.008645643597 Eh :: :: -> Gsasa -0.042955289356 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.716619063863 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00038 estimated CPU time 81.65 min estimated wall time 6.81 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.15 14.25 17.28 21.09 23.06 29.78 eigval : 32.88 33.85 42.39 45.82 54.57 57.76 eigval : 67.32 71.44 79.43 81.36 89.60 93.02 eigval : 96.27 107.11 108.95 115.61 126.50 128.32 eigval : 137.20 139.75 143.37 150.92 156.34 159.97 eigval : 165.69 178.00 188.77 197.38 205.29 214.24 eigval : 218.16 224.15 232.95 239.91 244.81 247.48 eigval : 260.29 263.02 275.17 280.17 288.68 293.65 eigval : 305.60 310.62 318.75 332.61 337.01 345.15 eigval : 345.64 360.66 365.85 370.61 373.51 376.48 eigval : 385.47 393.89 414.13 422.64 431.68 436.17 eigval : 441.72 446.11 450.64 465.74 475.02 481.28 eigval : 491.34 496.22 502.39 525.95 526.97 536.50 eigval : 542.69 570.62 580.42 589.02 596.99 624.60 eigval : 634.15 649.12 663.24 671.64 734.15 769.06 eigval : 772.89 779.46 781.17 794.51 796.93 797.58 eigval : 809.94 813.93 819.32 824.91 846.03 847.64 eigval : 858.20 866.69 869.17 877.13 885.55 887.81 eigval : 890.61 902.24 908.36 911.43 925.58 936.88 eigval : 942.69 945.08 952.85 959.15 961.69 966.96 eigval : 968.11 971.28 976.56 984.88 986.03 988.96 eigval : 996.74 1003.03 1005.74 1018.56 1022.18 1041.41 eigval : 1045.74 1050.89 1053.03 1053.32 1058.00 1061.25 eigval : 1064.39 1072.69 1074.01 1076.77 1077.91 1085.25 eigval : 1091.36 1092.30 1094.28 1098.11 1099.93 1105.58 eigval : 1107.01 1108.87 1113.63 1115.32 1116.37 1119.49 eigval : 1122.46 1123.96 1136.29 1144.91 1147.32 1151.08 eigval : 1153.58 1158.07 1159.21 1159.72 1164.43 1165.45 eigval : 1166.55 1174.70 1178.18 1179.38 1189.29 1204.63 eigval : 1208.53 1210.53 1217.69 1225.03 1226.06 1231.39 eigval : 1235.53 1240.39 1241.06 1244.50 1247.44 1248.63 eigval : 1249.97 1250.30 1252.86 1254.06 1255.99 1256.49 eigval : 1259.08 1260.56 1264.32 1269.98 1270.27 1274.37 eigval : 1281.36 1287.27 1291.43 1294.00 1295.32 1312.34 eigval : 1321.76 1325.20 1326.80 1328.00 1334.34 1335.81 eigval : 1337.62 1339.04 1339.74 1340.02 1340.76 1343.71 eigval : 1344.07 1345.16 1345.94 1346.79 1349.74 1350.80 eigval : 1352.44 1355.10 1358.99 1360.37 1363.82 1363.87 eigval : 1365.66 1367.51 1426.87 1428.73 1433.32 1455.01 eigval : 1458.22 1459.86 1465.93 1467.71 1470.02 1471.55 eigval : 1474.01 1477.10 1478.01 1479.91 1481.14 1482.81 eigval : 1484.12 1485.23 1486.16 1489.58 1490.04 1491.76 eigval : 1495.15 1496.68 1501.71 1502.55 1507.09 1508.16 eigval : 1512.46 1513.27 1530.69 1532.42 1536.44 2001.73 eigval : 2743.47 2774.60 2780.05 2781.95 2837.95 2841.36 eigval : 2845.79 2850.79 2878.51 2894.39 2921.55 2923.29 eigval : 2941.89 2947.81 2950.02 2950.58 2951.92 2951.99 eigval : 2954.65 2955.49 2957.28 2959.26 2961.68 2962.26 eigval : 2962.99 2964.52 2965.06 2965.68 2965.85 2967.67 eigval : 2970.34 2970.80 2971.18 2973.57 2974.71 2976.66 eigval : 2977.52 2978.38 2978.72 2979.71 2980.06 2982.11 eigval : 2982.37 2983.71 2985.35 2985.50 2985.69 2986.29 eigval : 2987.84 2988.54 2988.90 2989.62 2989.85 2990.08 eigval : 2990.30 2990.95 2991.50 2996.40 2999.85 3002.11 eigval : 3004.35 3008.56 3017.24 3019.41 3029.66 3075.47 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0569620 -28.7614 ... ... ... ... 122 2.0000 -0.4083324 -11.1113 123 2.0000 -0.4067552 -11.0684 124 2.0000 -0.4035524 -10.9812 125 2.0000 -0.4018089 -10.9338 126 2.0000 -0.3977525 -10.8234 127 2.0000 -0.3885896 -10.5741 128 2.0000 -0.3858342 -10.4991 129 2.0000 -0.3855628 -10.4917 130 2.0000 -0.3485395 -9.4842 131 2.0000 -0.3377705 -9.1912 132 2.0000 -0.3225842 -8.7780 133 1.7909 -0.2939013 -7.9975 134 1.2091 -0.2913739 -7.9287 (HOMO) 135 -0.2039554 -5.5499 (LUMO) 136 -0.1927857 -5.2460 137 -0.1656215 -4.5068 138 -0.1634169 -4.4468 139 -0.1589903 -4.3263 140 -0.1561273 -4.2484 141 -0.1485756 -4.0429 142 -0.0552003 -1.5021 143 -0.0051592 -0.1404 144 0.0121035 0.3294 145 0.0125299 0.3410 ... ... ... 270 1.9831202 53.9634 ------------------------------------------------------------- HL-Gap 0.0874185 Eh 2.3788 eV Fermi-level -0.2701512 Eh -7.3512 eV # Z covCN q C6AA α(0) 1 7 N 2.670 -0.291 27.495 7.788 2 6 C 3.859 0.030 20.024 6.364 3 6 C 3.913 0.006 20.414 6.422 4 7 N 3.567 -0.087 22.924 7.111 5 6 C 3.889 0.005 20.443 6.428 6 6 C 3.855 0.033 19.976 6.357 7 7 N 2.667 -0.303 27.805 7.831 8 42 Mo 5.185 0.329 375.132 39.836 9 7 N 2.676 -0.302 27.770 7.827 10 6 C 3.852 0.035 19.953 6.353 11 6 C 3.926 0.005 20.425 6.423 12 1 H 0.922 0.017 2.782 2.609 13 1 H 0.923 0.023 2.690 2.565 14 1 H 0.924 0.059 2.207 2.323 15 1 H 0.923 0.029 2.601 2.522 16 1 H 0.923 0.029 2.598 2.521 17 1 H 0.922 0.008 2.931 2.677 18 1 H 0.924 0.064 2.152 2.294 19 1 H 0.923 0.027 2.630 2.536 20 1 H 0.924 0.035 2.522 2.483 21 1 H 0.922 0.011 2.880 2.654 22 1 H 0.924 0.066 2.126 2.280 23 1 H 0.923 0.026 2.649 2.545 24 6 C 3.854 0.084 19.159 6.225 25 6 C 3.806 -0.070 21.836 6.652 26 6 C 3.801 -0.055 21.571 6.613 27 6 C 3.828 -0.063 21.678 6.625 28 6 C 3.713 0.033 20.138 6.412 29 17 Cl 0.913 -0.244 106.861 15.815 30 6 C 3.813 -0.077 21.968 6.671 31 6 C 3.804 -0.059 21.641 6.623 32 6 C 3.805 -0.060 21.653 6.624 33 6 C 3.803 -0.057 21.596 6.616 34 6 C 3.808 -0.061 21.666 6.626 35 6 C 3.859 0.084 19.147 6.223 36 6 C 3.805 -0.072 21.882 6.659 37 6 C 3.801 -0.067 21.782 6.645 38 6 C 3.828 -0.057 21.567 6.608 39 6 C 3.714 0.032 20.159 6.415 40 17 Cl 0.915 -0.243 106.842 15.813 41 6 C 3.815 -0.075 21.913 6.662 42 6 C 3.806 -0.053 21.529 6.605 43 6 C 3.806 -0.056 21.584 6.614 44 6 C 3.805 -0.051 21.484 6.599 45 6 C 3.813 -0.064 21.720 6.633 46 6 C 3.860 0.087 19.105 6.216 47 6 C 3.806 -0.070 21.837 6.652 48 6 C 3.801 -0.059 21.638 6.623 49 6 C 3.826 -0.062 21.669 6.624 50 6 C 3.714 0.033 20.144 6.413 51 17 Cl 0.911 -0.245 106.890 15.817 52 6 C 3.808 -0.064 21.729 6.636 53 6 C 3.803 -0.047 21.413 6.588 54 6 C 3.804 -0.057 21.604 6.617 55 6 C 3.802 -0.057 21.604 6.617 56 6 C 3.811 -0.076 21.935 6.666 57 1 H 0.924 0.027 2.632 2.537 58 1 H 0.925 0.046 2.366 2.405 59 1 H 0.924 0.042 2.421 2.433 60 1 H 0.925 0.041 2.430 2.438 61 1 H 0.924 0.052 2.292 2.368 62 1 H 0.924 0.055 2.254 2.348 63 1 H 0.925 0.071 2.079 2.255 64 1 H 0.925 0.067 2.123 2.279 65 1 H 0.925 0.081 1.971 2.196 66 1 H 0.924 0.043 2.415 2.430 67 1 H 0.924 0.036 2.504 2.475 68 1 H 0.924 0.033 2.548 2.496 69 1 H 0.924 0.030 2.581 2.512 70 1 H 0.924 0.035 2.523 2.484 71 1 H 0.924 0.033 2.542 2.493 72 1 H 0.924 0.029 2.598 2.521 73 1 H 0.924 0.019 2.745 2.591 74 1 H 0.924 0.039 2.464 2.455 75 1 H 0.924 0.033 2.538 2.491 76 1 H 0.924 0.029 2.600 2.521 77 1 H 0.924 0.044 2.397 2.421 78 1 H 0.970 0.094 1.840 2.120 79 1 H 0.924 0.052 2.300 2.372 80 1 H 0.924 0.046 2.366 2.406 81 1 H 0.925 0.073 2.057 2.243 82 1 H 0.925 0.072 2.063 2.246 83 1 H 0.925 0.067 2.119 2.277 84 1 H 0.924 0.030 2.589 2.516 85 1 H 0.924 0.029 2.594 2.519 86 1 H 0.924 0.050 2.325 2.385 87 1 H 0.924 0.029 2.596 2.520 88 1 H 0.924 0.032 2.555 2.500 89 1 H 0.924 0.034 2.534 2.489 90 1 H 0.924 0.027 2.629 2.536 91 1 H 0.924 0.022 2.701 2.570 92 1 H 0.924 0.032 2.558 2.501 93 1 H 0.924 0.056 2.249 2.345 94 1 H 0.924 0.024 2.676 2.558 95 1 H 0.924 0.041 2.432 2.439 96 1 H 0.925 0.044 2.395 2.420 97 1 H 0.924 0.052 2.300 2.372 98 1 H 0.924 0.057 2.240 2.340 99 1 H 0.925 0.071 2.075 2.253 100 1 H 0.925 0.068 2.104 2.268 101 1 H 0.925 0.023 2.688 2.564 102 1 H 0.925 0.041 2.435 2.440 103 1 H 0.924 0.025 2.662 2.552 104 1 H 0.924 0.022 2.700 2.570 105 1 H 0.924 0.026 2.650 2.546 106 1 H 0.925 0.035 2.519 2.482 107 1 H 0.924 0.030 2.585 2.514 108 1 H 0.924 0.034 2.531 2.488 109 1 H 0.925 0.056 2.242 2.341 110 1 H 0.924 0.076 2.024 2.225 111 7 N 1.837 -0.055 23.022 7.111 112 7 N 1.043 -0.285 26.580 7.384 Mol. C6AA /au·bohr⁶ : 121325.017798 Mol. C8AA /au·bohr⁸ : 3211276.166106 Mol. α(0) /au : 528.756222 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 3.231 -- 2 C 1.008 8 Mo 1.006 24 C 0.984 2 6 C 3.990 -- 1 N 1.008 3 C 0.987 20 H 0.950 21 H 0.945 3 6 C 3.976 -- 2 C 0.987 4 N 0.977 23 H 0.965 22 H 0.946 4 7 N 3.438 -- 11 C 0.980 5 C 0.979 3 C 0.977 8 Mo 0.357 5 6 C 3.976 -- 6 C 0.987 4 N 0.979 19 H 0.964 18 H 0.949 6 6 C 3.991 -- 7 N 1.009 5 C 0.987 16 H 0.952 17 H 0.946 7 7 N 3.214 -- 6 C 1.009 35 C 0.996 8 Mo 0.958 8 42 Mo 6.098 -- 111 N 1.241 1 N 1.006 7 N 0.958 9 N 0.952 112 N 0.473 4 N 0.357 9 7 N 3.190 -- 10 C 1.015 46 C 0.982 8 Mo 0.952 10 6 C 3.992 -- 9 N 1.015 11 C 0.981 12 H 0.952 13 H 0.950 11 6 C 3.979 -- 10 C 0.981 4 N 0.980 15 H 0.965 14 H 0.949 12 1 H 0.995 -- 10 C 0.952 13 1 H 0.995 -- 10 C 0.950 14 1 H 0.996 -- 11 C 0.949 15 1 H 0.998 -- 11 C 0.965 16 1 H 0.998 -- 6 C 0.952 17 1 H 0.998 -- 6 C 0.946 18 1 H 0.996 -- 5 C 0.949 19 1 H 0.998 -- 5 C 0.964 20 1 H 0.998 -- 2 C 0.950 21 1 H 0.998 -- 2 C 0.945 22 1 H 0.995 -- 3 C 0.946 23 1 H 0.998 -- 3 C 0.965 24 6 C 3.978 -- 1 N 0.984 30 C 0.977 25 C 0.969 34 C 0.959 25 6 C 3.991 -- 26 C 1.007 57 H 0.971 24 C 0.969 58 H 0.965 26 6 C 3.995 -- 25 C 1.007 27 C 1.005 60 H 0.973 59 H 0.966 27 6 C 3.991 -- 28 C 1.018 26 C 1.005 61 H 0.973 62 H 0.967 28 6 C 3.923 -- 27 C 1.018 64 H 0.979 63 H 0.978 29 Cl 0.929 29 17 Cl 0.978 -- 28 C 0.929 30 6 C 3.990 -- 31 C 1.007 24 C 0.977 66 H 0.960 65 H 0.928 31 6 C 3.997 -- 32 C 1.009 30 C 1.007 68 H 0.976 67 H 0.971 32 6 C 3.997 -- 33 C 1.009 31 C 1.009 69 H 0.977 70 H 0.976 33 6 C 3.997 -- 32 C 1.009 34 C 1.008 72 H 0.976 71 H 0.975 34 6 C 3.991 -- 33 C 1.008 73 H 0.971 24 C 0.959 74 H 0.954 35 6 C 3.977 -- 7 N 0.996 41 C 0.974 45 C 0.968 36 C 0.950 36 6 C 3.992 -- 37 C 1.010 75 H 0.974 76 H 0.968 35 C 0.950 37 6 C 3.983 -- 36 C 1.010 38 C 0.998 77 H 0.970 78 H 0.878 38 6 C 3.992 -- 39 C 1.015 37 C 0.998 80 H 0.974 79 H 0.971 39 6 C 3.919 -- 38 C 1.015 82 H 0.978 81 H 0.978 40 Cl 0.931 40 17 Cl 0.972 -- 39 C 0.931 41 6 C 3.995 -- 42 C 1.006 35 C 0.974 84 H 0.974 83 H 0.942 42 6 C 3.995 -- 43 C 1.010 41 C 1.006 85 H 0.976 86 H 0.944 43 6 C 3.998 -- 42 C 1.010 44 C 1.009 87 H 0.977 88 H 0.976 44 6 C 3.998 -- 43 C 1.009 45 C 1.008 90 H 0.977 89 H 0.971 45 6 C 3.993 -- 44 C 1.008 92 H 0.974 91 H 0.972 35 C 0.968 46 6 C 3.976 -- 9 N 0.982 52 C 0.976 56 C 0.968 47 C 0.959 47 6 C 3.989 -- 48 C 1.007 94 H 0.970 46 C 0.959 93 H 0.949 48 6 C 3.994 -- 47 C 1.007 49 C 1.005 96 H 0.973 95 H 0.970 49 6 C 3.991 -- 50 C 1.018 48 C 1.005 97 H 0.974 98 H 0.965 50 6 C 3.923 -- 49 C 1.018 100 H 0.979 99 H 0.978 51 Cl 0.929 51 17 Cl 0.974 -- 50 C 0.929 52 6 C 3.995 -- 53 C 1.008 46 C 0.976 101 H 0.971 102 H 0.967 53 6 C 3.998 -- 52 C 1.008 54 C 1.004 104 H 0.980 103 H 0.971 54 6 C 3.997 -- 55 C 1.005 53 C 1.004 105 H 0.982 106 H 0.978 55 6 C 3.997 -- 56 C 1.009 54 C 1.005 107 H 0.977 108 H 0.975 56 6 C 3.986 -- 55 C 1.009 46 C 0.968 109 H 0.957 110 H 0.927 57 1 H 0.999 -- 25 C 0.971 58 1 H 0.997 -- 25 C 0.965 59 1 H 0.998 -- 26 C 0.966 60 1 H 0.998 -- 26 C 0.973 61 1 H 0.997 -- 27 C 0.973 62 1 H 0.997 -- 27 C 0.967 63 1 H 0.995 -- 28 C 0.978 64 1 H 0.995 -- 28 C 0.979 65 1 H 0.993 -- 30 C 0.928 66 1 H 0.998 -- 30 C 0.960 67 1 H 0.998 -- 31 C 0.971 68 1 H 0.998 -- 31 C 0.976 69 1 H 0.998 -- 32 C 0.977 70 1 H 0.999 -- 32 C 0.976 71 1 H 0.998 -- 33 C 0.975 72 1 H 0.998 -- 33 C 0.976 73 1 H 0.999 -- 34 C 0.971 74 1 H 0.998 -- 34 C 0.954 75 1 H 0.998 -- 36 C 0.974 76 1 H 0.999 -- 36 C 0.968 77 1 H 0.998 -- 37 C 0.970 78 1 H 0.991 -- 37 C 0.878 79 1 H 0.997 -- 38 C 0.971 80 1 H 0.998 -- 38 C 0.974 81 1 H 0.995 -- 39 C 0.978 82 1 H 0.995 -- 39 C 0.978 83 1 H 0.995 -- 41 C 0.942 84 1 H 0.998 -- 41 C 0.974 85 1 H 0.999 -- 42 C 0.976 86 1 H 0.997 -- 42 C 0.944 87 1 H 0.999 -- 43 C 0.977 88 1 H 0.998 -- 43 C 0.976 89 1 H 0.999 -- 44 C 0.971 90 1 H 0.999 -- 44 C 0.977 91 1 H 0.999 -- 45 C 0.972 92 1 H 0.997 -- 45 C 0.974 93 1 H 0.996 -- 47 C 0.949 94 1 H 0.999 -- 47 C 0.970 95 1 H 0.998 -- 48 C 0.970 96 1 H 0.998 -- 48 C 0.973 97 1 H 0.997 -- 49 C 0.974 98 1 H 0.997 -- 49 C 0.965 99 1 H 0.995 -- 50 C 0.978 100 1 H 0.995 -- 50 C 0.979 101 1 H 0.999 -- 52 C 0.971 102 1 H 0.998 -- 52 C 0.967 103 1 H 0.999 -- 53 C 0.971 104 1 H 0.999 -- 53 C 0.980 105 1 H 0.999 -- 54 C 0.982 106 1 H 0.999 -- 54 C 0.978 107 1 H 0.999 -- 55 C 0.977 108 1 H 0.997 -- 55 C 0.975 109 1 H 0.996 -- 56 C 0.957 110 1 H 0.994 -- 56 C 0.927 111 7 N 3.484 -- 112 N 2.134 8 Mo 1.241 112 7 N 2.651 -- 111 N 2.134 8 Mo 0.473 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.084 1.290 -2.493 full: 0.031 -0.170 -3.030 7.713 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 38.975 -6.163 5.623 24.780 67.110 -44.598 q+dip: 32.327 11.126 29.576 29.769 58.081 -61.902 full: 31.641 10.640 31.265 30.859 56.453 -62.906 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 785.2694024 center of mass at/Å : -3.7535783 -4.3716403 4.6612544 moments of inertia/u·Å² : 0.8142892E+04 0.1004441E+05 0.1408996E+05 rotational constants/cm⁻¹ : 0.2070227E-02 0.1678311E-02 0.1196429E-02 * 109 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4547724 2 6 C 3 6 C 1.5246860 3 6 C 4 7 N 1.4521016 4 7 N 5 6 C 1.4509514 5 6 C 6 6 C 1.5229528 6 6 C 7 7 N 1.4553895 1 7 N 8 42 Mo 2.0283057 7 7 N 8 42 Mo 2.0380156 (max) 8 42 Mo 9 7 N 2.0037520 9 7 N 10 6 C 1.4466088 4 7 N 11 6 C 1.4542391 10 6 C 11 6 C 1.5340014 10 6 C 12 1 H 1.1050420 10 6 C 13 1 H 1.1018994 11 6 C 14 1 H 1.0934048 11 6 C 15 1 H 1.1027277 6 6 C 16 1 H 1.0989766 6 6 C 17 1 H 1.1057471 5 6 C 18 1 H 1.0927387 5 6 C 19 1 H 1.1029874 2 6 C 20 1 H 1.0978535 2 6 C 21 1 H 1.1047291 3 6 C 22 1 H 1.0916168 3 6 C 23 1 H 1.1026597 1 7 N 24 6 C 1.4689272 25 6 C 26 6 C 1.5282934 26 6 C 27 6 C 1.5305719 27 6 C 28 6 C 1.5185695 28 6 C 29 17 Cl 1.7954547 24 6 C 30 6 C 1.5355672 30 6 C 31 6 C 1.5264766 31 6 C 32 6 C 1.5241808 32 6 C 33 6 C 1.5239559 33 6 C 34 6 C 1.5267861 7 7 N 35 6 C 1.4646878 36 6 C 37 6 C 1.5242385 37 6 C 38 6 C 1.5294709 38 6 C 39 6 C 1.5202546 39 6 C 40 17 Cl 1.7943244 35 6 C 41 6 C 1.5393963 41 6 C 42 6 C 1.5246594 42 6 C 43 6 C 1.5235865 43 6 C 44 6 C 1.5239739 44 6 C 45 6 C 1.5269003 9 7 N 46 6 C 1.4696423 47 6 C 48 6 C 1.5265915 48 6 C 49 6 C 1.5290114 49 6 C 50 6 C 1.5186192 50 6 C 51 17 Cl 1.7946768 52 6 C 53 6 C 1.5259060 53 6 C 54 6 C 1.5328627 54 6 C 55 6 C 1.5309146 55 6 C 56 6 C 1.5260476 25 6 C 57 1 H 1.0923416 25 6 C 58 1 H 1.0885909 26 6 C 59 1 H 1.0906841 26 6 C 60 1 H 1.0900811 27 6 C 61 1 H 1.0924839 27 6 C 62 1 H 1.0924368 28 6 C 63 1 H 1.0892943 28 6 C 64 1 H 1.0895454 30 6 C 65 1 H 1.0878930 30 6 C 66 1 H 1.0907245 31 6 C 67 1 H 1.0912086 31 6 C 68 1 H 1.0923518 32 6 C 69 1 H 1.0924910 32 6 C 70 1 H 1.0917617 33 6 C 71 1 H 1.0917896 33 6 C 72 1 H 1.0934435 34 6 C 73 1 H 1.0929226 34 6 C 74 1 H 1.0960210 36 6 C 75 1 H 1.0903842 36 6 C 76 1 H 1.0932002 37 6 C 77 1 H 1.0916512 37 6 C 78 1 H 1.1088317 38 6 C 79 1 H 1.0913969 38 6 C 80 1 H 1.0925537 39 6 C 81 1 H 1.0883812 39 6 C 82 1 H 1.0893127 41 6 C 83 1 H 1.0847824 (min) 41 6 C 84 1 H 1.0933193 42 6 C 85 1 H 1.0920723 42 6 C 86 1 H 1.0935368 43 6 C 87 1 H 1.0922581 43 6 C 88 1 H 1.0930773 44 6 C 89 1 H 1.0920346 44 6 C 90 1 H 1.0931218 45 6 C 91 1 H 1.0908975 45 6 C 92 1 H 1.0926631 47 6 C 93 1 H 1.0927875 47 6 C 94 1 H 1.0942085 48 6 C 95 1 H 1.0908001 48 6 C 96 1 H 1.0901284 49 6 C 97 1 H 1.0920872 49 6 C 98 1 H 1.0925491 50 6 C 99 1 H 1.0894244 50 6 C 100 1 H 1.0894531 52 6 C 101 1 H 1.0897335 52 6 C 102 1 H 1.0889936 53 6 C 103 1 H 1.0919937 53 6 C 104 1 H 1.0924754 54 6 C 105 1 H 1.0922275 54 6 C 106 1 H 1.0898049 55 6 C 107 1 H 1.0920122 55 6 C 108 1 H 1.0906595 56 6 C 109 1 H 1.0899854 56 6 C 110 1 H 1.0960500 8 42 Mo 111 7 N 1.8107886 111 7 N 112 7 N 1.1489883 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 66 1.0932621 1.1088317 1.0847824 6 C 6 C 26 1.5268644 1.5393963 1.5185695 6 C 7 N 9 1.4574800 1.4696423 1.4466088 7 N 7 N 1 1.1489883 1.1489883 1.1489883 6 C 17 Cl 3 1.7948186 1.7954547 1.7943244 7 N 42 Mo 4 1.9702154 2.0380156 1.8107886 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.15 14.25 17.28 21.09 23.06 29.78 eigval : 32.88 33.85 42.39 45.82 54.57 57.76 eigval : 67.32 71.44 79.43 81.36 89.60 93.02 eigval : 96.27 107.11 108.95 115.61 126.50 128.32 eigval : 137.20 139.75 143.37 150.92 156.34 159.97 eigval : 165.69 178.00 188.77 197.38 205.29 214.24 eigval : 218.16 224.15 232.95 239.91 244.81 247.48 eigval : 260.29 263.02 275.17 280.17 288.68 293.65 eigval : 305.60 310.62 318.75 332.61 337.01 345.15 eigval : 345.64 360.66 365.85 370.61 373.51 376.48 eigval : 385.47 393.89 414.13 422.64 431.68 436.17 eigval : 441.72 446.11 450.64 465.74 475.02 481.28 eigval : 491.34 496.22 502.39 525.95 526.97 536.50 eigval : 542.69 570.62 580.42 589.02 596.99 624.60 eigval : 634.15 649.12 663.24 671.64 734.15 769.06 eigval : 772.89 779.46 781.17 794.51 796.93 797.58 eigval : 809.94 813.93 819.32 824.91 846.03 847.64 eigval : 858.20 866.69 869.17 877.13 885.55 887.81 eigval : 890.61 902.24 908.36 911.43 925.58 936.88 eigval : 942.69 945.08 952.85 959.15 961.69 966.96 eigval : 968.11 971.28 976.56 984.88 986.03 988.96 eigval : 996.74 1003.03 1005.74 1018.56 1022.18 1041.41 eigval : 1045.74 1050.89 1053.03 1053.32 1058.00 1061.25 eigval : 1064.39 1072.69 1074.01 1076.77 1077.91 1085.25 eigval : 1091.36 1092.30 1094.28 1098.11 1099.93 1105.58 eigval : 1107.01 1108.87 1113.63 1115.32 1116.37 1119.49 eigval : 1122.46 1123.96 1136.29 1144.91 1147.32 1151.08 eigval : 1153.58 1158.07 1159.21 1159.72 1164.43 1165.45 eigval : 1166.55 1174.70 1178.18 1179.38 1189.29 1204.63 eigval : 1208.53 1210.53 1217.69 1225.03 1226.06 1231.39 eigval : 1235.53 1240.39 1241.06 1244.50 1247.44 1248.63 eigval : 1249.97 1250.30 1252.86 1254.06 1255.99 1256.49 eigval : 1259.08 1260.56 1264.32 1269.98 1270.27 1274.37 eigval : 1281.36 1287.27 1291.43 1294.00 1295.32 1312.34 eigval : 1321.76 1325.20 1326.80 1328.00 1334.34 1335.81 eigval : 1337.62 1339.04 1339.74 1340.02 1340.76 1343.71 eigval : 1344.07 1345.16 1345.94 1346.79 1349.74 1350.80 eigval : 1352.44 1355.10 1358.99 1360.37 1363.82 1363.87 eigval : 1365.66 1367.51 1426.87 1428.73 1433.32 1455.01 eigval : 1458.22 1459.86 1465.93 1467.71 1470.02 1471.55 eigval : 1474.01 1477.10 1478.01 1479.91 1481.14 1482.81 eigval : 1484.12 1485.23 1486.16 1489.58 1490.04 1491.76 eigval : 1495.15 1496.68 1501.71 1502.55 1507.09 1508.16 eigval : 1512.46 1513.27 1530.69 1532.42 1536.44 2001.73 eigval : 2743.47 2774.60 2780.05 2781.95 2837.95 2841.36 eigval : 2845.79 2850.79 2878.51 2894.39 2921.55 2923.29 eigval : 2941.89 2947.81 2950.02 2950.58 2951.92 2951.99 eigval : 2954.65 2955.49 2957.28 2959.26 2961.68 2962.26 eigval : 2962.99 2964.52 2965.06 2965.68 2965.85 2967.67 eigval : 2970.34 2970.80 2971.18 2973.57 2974.71 2976.66 eigval : 2977.52 2978.38 2978.72 2979.71 2980.06 2982.11 eigval : 2982.37 2983.71 2985.35 2985.50 2985.69 2986.29 eigval : 2987.84 2988.54 2988.90 2989.62 2989.85 2990.08 eigval : 2990.30 2990.95 2991.50 2996.40 2999.85 3002.11 eigval : 3004.35 3008.56 3017.24 3019.41 3029.66 3075.47 reduced masses (amu) 1: 22.97 2: 19.89 3: 20.68 4: 23.64 5: 22.26 6: 21.33 7: 24.30 8: 25.04 9: 21.11 10: 25.15 11: 22.32 12: 14.86 13: 20.39 14: 24.09 15: 15.79 16: 19.34 17: 15.33 18: 15.23 19: 11.62 20: 15.89 21: 21.16 22: 14.29 23: 11.83 24: 13.93 25: 17.52 26: 13.68 27: 12.49 28: 15.58 29: 12.29 30: 12.04 31: 15.02 32: 11.88 33: 9.27 34: 15.32 35: 13.13 36: 10.23 37: 10.13 38: 18.32 39: 12.33 40: 21.68 41: 36.24 42: 8.82 43: 34.72 44: 14.92 45: 17.76 46: 13.14 47: 13.66 48: 13.50 49: 11.52 50: 11.82 51: 11.78 52: 10.22 53: 8.64 54: 8.26 55: 11.80 56: 11.71 57: 12.28 58: 13.97 59: 12.40 60: 13.38 61: 9.84 62: 9.25 63: 8.93 64: 8.56 65: 11.30 66: 9.26 67: 9.92 68: 10.32 69: 10.77 70: 12.84 71: 11.12 72: 11.39 73: 11.62 74: 14.45 75: 10.50 76: 9.20 77: 9.94 78: 9.36 79: 18.75 80: 10.90 81: 9.62 82: 9.33 83: 10.01 84: 8.07 85: 8.47 86: 8.67 87: 8.00 88: 11.70 89: 33.65 90: 8.57 91: 9.58 92: 9.50 93: 15.61 94: 15.76 95: 13.56 96: 9.09 97: 3.76 98: 3.76 99: 3.80 100: 8.26 101: 6.43 102: 4.62 103: 5.50 104: 5.87 105: 4.95 106: 4.23 107: 4.90 108: 5.43 109: 5.41 110: 6.03 111: 5.40 112: 5.95 113: 5.23 114: 5.65 115: 5.51 116: 7.96 117: 8.27 118: 7.79 119: 7.43 120: 7.12 121: 7.18 122: 6.25 123: 4.68 124: 7.74 125: 7.44 126: 7.62 127: 7.05 128: 7.21 129: 7.36 130: 7.34 131: 6.97 132: 7.50 133: 7.23 134: 8.30 135: 8.46 136: 8.26 137: 8.41 138: 7.24 139: 7.00 140: 7.56 141: 7.26 142: 6.10 143: 7.05 144: 7.40 145: 7.17 146: 7.42 147: 5.65 148: 5.69 149: 4.72 150: 6.29 151: 6.04 152: 7.72 153: 7.97 154: 6.71 155: 6.44 156: 4.99 157: 7.43 158: 7.02 159: 7.10 160: 7.05 161: 7.79 162: 8.16 163: 8.30 164: 8.50 165: 5.01 166: 6.01 167: 8.19 168: 6.06 169: 6.81 170: 6.99 171: 5.69 172: 5.83 173: 6.05 174: 7.49 175: 6.29 176: 4.40 177: 4.37 178: 7.83 179: 5.57 180: 4.96 181: 3.35 182: 5.99 183: 4.37 184: 3.32 185: 4.17 186: 4.10 187: 4.88 188: 3.23 189: 3.54 190: 3.42 191: 3.71 192: 3.57 193: 3.78 194: 4.11 195: 3.20 196: 3.78 197: 3.53 198: 3.63 199: 5.25 200: 5.65 201: 3.68 202: 3.57 203: 3.31 204: 3.15 205: 2.89 206: 3.33 207: 4.14 208: 3.50 209: 4.18 210: 4.87 211: 3.95 212: 4.34 213: 4.33 214: 4.40 215: 4.36 216: 4.43 217: 4.49 218: 4.38 219: 4.35 220: 4.37 221: 4.11 222: 4.58 223: 4.68 224: 4.58 225: 4.51 226: 4.91 227: 4.42 228: 4.93 229: 4.62 230: 4.43 231: 4.50 232: 4.71 233: 4.36 234: 4.39 235: 4.88 236: 4.66 237: 1.99 238: 1.98 239: 2.00 240: 1.97 241: 1.92 242: 1.93 243: 1.94 244: 1.90 245: 1.91 246: 1.90 247: 1.98 248: 1.85 249: 1.95 250: 1.92 251: 1.90 252: 1.89 253: 1.93 254: 1.93 255: 1.91 256: 1.96 257: 1.84 258: 1.93 259: 1.93 260: 1.97 261: 1.89 262: 1.87 263: 1.90 264: 1.90 265: 1.90 266: 1.85 267: 1.82 268: 1.80 269: 1.78 270: 13.99 271: 1.74 272: 1.79 273: 1.90 274: 1.79 275: 1.54 276: 1.72 277: 1.68 278: 1.69 279: 1.57 280: 1.58 281: 1.82 282: 1.76 283: 1.78 284: 1.78 285: 1.84 286: 1.79 287: 1.89 288: 1.90 289: 1.85 290: 1.75 291: 1.91 292: 1.71 293: 1.94 294: 1.81 295: 1.85 296: 1.84 297: 1.94 298: 1.95 299: 1.84 300: 1.91 301: 1.70 302: 1.54 303: 1.80 304: 1.52 305: 1.63 306: 1.65 307: 1.55 308: 1.62 309: 1.61 310: 1.68 311: 1.65 312: 1.61 313: 1.70 314: 1.61 315: 1.60 316: 1.57 317: 1.62 318: 1.65 319: 1.70 320: 1.81 321: 1.70 322: 1.82 323: 1.83 324: 1.73 325: 1.75 326: 1.84 327: 1.83 328: 1.62 329: 1.81 330: 1.65 331: 1.56 332: 1.66 333: 1.63 334: 1.54 335: 1.68 336: 1.70 IR intensities (km·mol⁻¹) 1: 0.02 2: 0.11 3: 0.07 4: 0.13 5: 0.24 6: 0.23 7: 0.04 8: 0.84 9: 0.50 10: 0.41 11: 1.19 12: 2.22 13: 0.17 14: 1.82 15: 1.44 16: 1.31 17: 0.86 18: 3.34 19: 2.16 20: 2.43 21: 0.67 22: 0.01 23: 2.13 24: 0.19 25: 0.05 26: 0.60 27: 1.46 28: 2.11 29: 1.11 30: 6.27 31: 6.58 32: 0.42 33: 0.07 34: 5.34 35: 2.66 36: 3.45 37: 1.36 38: 1.56 39: 1.73 40: 2.06 41: 16.35 42: 6.30 43: 8.34 44: 1.10 45: 4.26 46: 14.56 47: 1.43 48: 5.44 49: 2.25 50: 4.02 51: 2.46 52: 5.45 53: 0.53 54: 4.40 55: 1.60 56: 23.87 57: 23.28 58: 41.11 59: 13.87 60: 27.85 61: 11.14 62: 6.44 63: 2.41 64: 5.53 65: 11.23 66: 6.31 67: 9.78 68: 4.96 69: 3.90 70: 0.44 71: 0.31 72: 1.04 73: 3.73 74: 11.41 75: 2.38 76: 1.97 77: 2.55 78: 0.65 79: 6.55 80: 11.85 81: 5.97 82: 17.91 83: 1.15 84: 8.15 85: 21.75 86: 21.68 87: 7.87 88: 2.41 89: 6.37 90: 2.54 91: 1.65 92: 3.00 93: 0.76 94: 0.79 95: 0.88 96: 4.25 97: 11.05 98: 5.09 99: 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292: 34.79 293: 72.93 294: 67.19 295:127.89 296: 40.19 297: 11.23 298: 57.32 299: 12.17 300: 11.26 301: 28.34 302: 94.55 303: 77.64 304: 80.48 305: 5.10 306:183.77 307: 28.76 308: 35.51 309:136.54 310: 4.21 311: 47.30 312:100.31 313: 42.17 314: 49.70 315: 31.15 316: 6.39 317: 56.52 318: 58.52 319:137.12 320: 33.60 321:248.08 322: 46.07 323: 14.09 324: 58.31 325: 1.26 326: 14.63 327: 73.02 328: 82.92 329: 37.17 330: 75.98 331: 38.91 332: 53.70 333:121.19 334:103.61 335: 53.59 336: 11.48 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 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------------------------------------------------- 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 330 : : # 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 9.15 -2.44107 ( 0.11%) -1.55958 ( 99.89%) -1.56057 2 14.25 -2.17856 ( 0.66%) -1.42831 ( 99.34%) -1.43323 3 17.28 -2.06451 ( 1.41%) -1.37126 ( 98.59%) -1.38101 4 21.09 -1.94646 ( 3.07%) -1.31220 ( 96.93%) -1.33167 5 23.06 -1.89368 ( 4.33%) -1.28579 ( 95.67%) -1.31210 6 29.78 -1.74246 ( 11.17%) -1.21008 ( 88.83%) -1.26956 7 32.88 -1.68391 ( 15.75%) -1.18075 ( 84.25%) -1.25998 8 33.85 -1.66673 ( 17.35%) -1.17214 ( 82.65%) -1.25796 9 42.39 -1.53375 ( 34.06%) -1.10546 ( 65.94%) -1.25134 10 45.82 -1.48784 ( 41.35%) -1.08243 ( 58.65%) -1.25007 11 54.57 -1.38476 ( 58.66%) -1.03064 ( 41.34%) -1.23836 12 57.76 -1.35127 ( 64.05%) -1.01379 ( 35.95%) -1.22993 13 67.32 -1.26126 ( 76.67%) -0.96844 ( 23.33%) -1.19294 14 71.44 -1.22634 ( 80.65%) -0.95082 ( 19.35%) -1.17303 15 79.43 -1.16422 ( 86.43%) -0.91941 ( 13.57%) -1.13100 16 81.36 -1.15023 ( 87.51%) -0.91233 ( 12.49%) -1.12052 17 89.60 -1.09383 ( 91.16%) -0.88373 ( 8.84%) -1.07526 18 93.02 -1.07198 ( 92.30%) -0.87263 ( 7.70%) -1.05662 19 96.27 -1.05200 ( 93.22%) -0.86246 ( 6.78%) -1.03915 20 107.11 -0.99003 ( 95.47%) -0.83085 ( 4.53%) -0.98282 21 108.95 -0.98019 ( 95.75%) -0.82582 ( 4.25%) -0.97364 22 115.61 -0.94589 ( 96.62%) -0.80825 ( 3.38%) -0.94123 23 126.50 -0.89404 ( 97.62%) -0.78158 ( 2.38%) -0.89136 24 128.32 -0.88582 ( 97.75%) -0.77733 ( 2.25%) -0.88337 25 137.20 -0.84750 ( 98.27%) -0.75751 ( 1.73%) -0.84594 26 139.75 -0.83698 ( 98.39%) -0.75205 ( 1.61%) -0.83561 27 143.37 -0.82242 ( 98.54%) -0.74448 ( 1.46%) -0.82128 28 150.92 -0.79326 ( 98.81%) -0.72928 ( 1.19%) -0.79250 29 156.34 -0.77327 ( 98.96%) -0.71882 ( 1.04%) -0.77271 30 159.97 -0.76032 ( 99.05%) -0.71203 ( 0.95%) -0.75987 31 165.69 -0.74054 ( 99.18%) -0.70162 ( 0.82%) -0.74022 32 178.00 -0.70044 ( 99.38%) -0.68039 ( 0.62%) -0.70032 33 188.77 -0.66782 ( 99.51%) -0.66299 ( 0.49%) -0.66780 34 197.38 -0.64321 ( 99.59%) -0.64977 ( 0.41%) -0.64324 35 205.29 -0.62168 ( 99.65%) -0.63813 ( 0.35%) -0.62174 36 214.24 -0.59846 ( 99.70%) -0.62550 ( 0.30%) -0.59854 37 218.16 -0.58864 ( 99.72%) -0.62012 ( 0.28%) -0.58872 38 224.15 -0.57403 ( 99.75%) -0.61210 ( 0.25%) -0.57413 39 232.95 -0.55339 ( 99.79%) -0.60069 ( 0.21%) -0.55349 40 239.91 -0.53773 ( 99.81%) -0.59197 ( 0.19%) -0.53783 41 244.81 -0.52703 ( 99.83%) -0.58598 ( 0.17%) -0.52713 42 247.48 -0.52129 ( 99.83%) -0.58276 ( 0.17%) -0.52139 43 260.29 -0.49487 ( 99.86%) -0.56781 ( 0.14%) -0.49497 44 263.02 -0.48946 ( 99.87%) -0.56473 ( 0.13%) -0.48956 45 275.17 -0.46616 ( 99.89%) -0.55135 ( 0.11%) -0.46625 46 280.17 -0.45696 ( 99.90%) -0.54601 ( 0.10%) -0.45705 47 288.68 -0.44177 ( 99.91%) -0.53715 ( 0.09%) -0.44185 48 293.65 -0.43315 ( 99.92%) -0.53209 ( 0.08%) -0.43324 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.436E+24 29694.078 178.059 188.115 ROT 0.820E+08 888.752 2.981 39.193 INT 0.357E+32 30582.830 181.040 227.309 TR 0.213E+29 1481.254 4.968 45.840 TOT 32064.0840 186.0079 273.1487 1142.8541 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.510974E-01 0.103154E+01 0.129782E+00 0.901756E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -143.372052601099 Eh :: ::.................................................:: :: total energy -144.273809055945 Eh :: :: zero point energy 0.980440839145 Eh :: :: G(RRHO) w/o ZPVE -0.078684384298 Eh :: :: G(RRHO) contrib. 0.901756454847 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -144.273809055945 Eh | | TOTAL ENTHALPY -143.242270846428 Eh | | TOTAL FREE ENERGY -143.372052601099 Eh | | GRADIENT NORM 0.000379890098 Eh/α | | HOMO-LUMO GAP 2.378778370069 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:33:35.132 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 41.907 sec * cpu-time: 0 d, 0 h, 8 min, 8.221 sec * ratio c/w: 11.650 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.356 sec * cpu-time: 0 d, 0 h, 0 min, 4.248 sec * ratio c/w: 11.925 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.753 sec * cpu-time: 0 d, 0 h, 1 min, 31.184 sec * ratio c/w: 11.762 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 33.454 sec * cpu-time: 0 d, 0 h, 6 min, 30.022 sec * ratio c/w: 11.658 speedup