----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:36:44.485 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111112 2222 # atoms in fragment 1/2: 71 5 fragment masses (1/2) : 735.90 31.04 CMA distance (Bohr) : 10.127 constraining FC (au) : 0.0500 ######################################################################## [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 238 : : # atomic orbitals 234 : : # shells 126 : : # electrons 239 : : 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 -133.5909768 -0.133591E+03 0.669E+00 0.02 0.0 T 2 -132.2838589 0.130712E+01 0.744E+00 0.29 1.0 T 3 -133.5593290 -0.127547E+01 0.453E+00 0.47 1.0 T 4 -134.4722675 -0.912939E+00 0.301E+00 0.51 1.0 T 5 -134.5826157 -0.110348E+00 0.283E+00 0.18 1.0 T 6 -134.6629949 -0.803792E-01 0.220E+00 0.61 1.0 T 7 -133.7613585 0.901636E+00 0.365E+00 0.19 1.0 T 8 -134.8364569 -0.107510E+01 0.140E+00 0.24 1.0 T 9 -134.9822346 -0.145778E+00 0.782E-01 0.07 1.0 T 10 -134.7355599 0.246675E+00 0.155E+00 0.06 1.0 T 11 -134.9452813 -0.209721E+00 0.896E-01 0.01 1.0 T 12 -135.0059848 -0.607035E-01 0.367E-01 0.04 1.0 T 13 -134.9964429 0.954194E-02 0.411E-01 0.02 1.0 T 14 -134.9567429 0.397000E-01 0.696E-01 0.01 1.0 T 15 -135.0031684 -0.464256E-01 0.260E-01 0.03 1.0 T 16 -135.0088384 -0.566995E-02 0.137E-01 0.03 1.0 T 17 -135.0068640 0.197439E-02 0.195E-01 0.03 1.0 T 18 -135.0038039 0.306004E-02 0.263E-01 0.03 1.0 T 19 -134.9822251 0.215789E-01 0.495E-01 0.04 1.0 T 20 -135.0024479 -0.202229E-01 0.260E-01 0.02 1.0 T 21 -135.0065825 -0.413457E-02 0.178E-01 0.03 1.0 T 22 -135.0099678 -0.338528E-02 0.522E-02 0.03 1.0 T 23 -135.0100338 -0.659943E-04 0.331E-02 0.03 1.0 T 24 -135.0068426 0.319116E-02 0.169E-01 0.03 1.0 T 25 -135.0100314 -0.318877E-02 0.323E-02 0.03 1.0 T 26 -135.0101280 -0.966255E-04 0.126E-02 0.03 1.0 T 27 -135.0101434 -0.153733E-04 0.468E-03 0.03 2.4 T 28 -135.0099727 0.170723E-03 0.393E-02 0.03 1.0 T 29 -135.0101313 -0.158621E-03 0.115E-02 0.03 1.0 T 30 -135.0101410 -0.972646E-05 0.661E-03 0.03 1.7 T 31 -135.0101451 -0.411769E-05 0.241E-03 0.03 4.8 T 32 -135.0101453 -0.218578E-06 0.202E-03 0.03 5.7 T 33 -135.0101458 -0.428812E-06 0.337E-04 0.03 34.0 T 34 -135.0101457 0.295186E-07 0.617E-04 0.03 18.6 T *** convergence criteria satisfied after 34 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0927930 -29.7364 ... ... ... ... 114 2.0000 -0.4382170 -11.9245 115 2.0000 -0.4254201 -11.5763 116 2.0000 -0.4192924 -11.4095 117 2.0000 -0.4133103 -11.2467 118 1.7677 -0.3851756 -10.4812 119 1.3760 -0.3839219 -10.4470 120 1.1604 -0.3834317 -10.4337 (HOMO) 121 0.6958 -0.3824258 -10.4063 (LUMO) 122 0.0000 -0.3683003 -10.0220 123 -0.3465609 -9.4304 124 -0.3393748 -9.2349 125 -0.2971298 -8.0853 ... ... ... 234 1.6210763 44.1117 ------------------------------------------------------------- HL-Gap 0.0010059 Eh 0.0274 eV Fermi-level -0.3830890 Eh -10.4244 eV SCC (total) 0 d, 0 h, 0 min, 0.377 sec SCC setup ... 0 min, 0.003 sec ( 0.686%) Dispersion ... 0 min, 0.002 sec ( 0.485%) classical contributions ... 0 min, 0.000 sec ( 0.065%) integral evaluation ... 0 min, 0.010 sec ( 2.646%) iterations ... 0 min, 0.332 sec ( 88.057%) molecular gradient ... 0 min, 0.029 sec ( 7.718%) printout ... 0 min, 0.001 sec ( 0.329%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.462999994152 Eh :: :: total w/o Gsasa/hb -133.427349190444 Eh :: :: gradient norm 0.076184250144 Eh/a0 :: :: HOMO-LUMO gap 0.027372128816 eV :: ::.................................................:: :: SCC energy -135.010145734984 Eh :: :: -> isotropic ES 0.253136636868 Eh :: :: -> anisotropic ES -0.022271654873 Eh :: :: -> anisotropic XC 0.062136265240 Eh :: :: -> dispersion -0.138288893825 Eh :: :: -> Gsolv -0.098025695199 Eh :: :: -> Gelec -0.062374891491 Eh :: :: -> Gsasa -0.040174683580 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.539043145936 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999999 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 228 : : ANC micro-cycles 20 : : degrees of freedom 222 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0329795929481835E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010390 0.010450 0.010524 0.010770 0.010867 0.010924 0.011054 0.011444 0.011878 0.012144 0.012366 Highest eigenvalues 2.057242 2.065881 2.070839 2.202535 2.205625 2.225950 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -135.0101458 -0.135010E+03 0.397E-05 0.03 0.0 T 2 -135.0101457 0.730379E-07 0.888E-04 0.03 12.9 T 3 -135.0101457 -0.771328E-08 0.741E-04 0.03 15.5 T SCC iter. ... 0 min, 0.031 sec gradient ... 0 min, 0.029 sec * total energy : -133.4630000 Eh change 0.2282354E-07 Eh gradient norm : 0.0761842 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4469315 α lambda -0.1962693E-01 maximum displ.: 0.1165116 α in ANC's #54, #31, #27, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -135.0828379 -0.135083E+03 0.314E-01 0.04 0.0 T 2 -134.7110880 0.371750E+00 0.216E+00 0.05 1.0 T 3 -134.7041784 0.690958E-02 0.190E+00 0.03 1.0 T 4 -134.9289869 -0.224809E+00 0.113E+00 0.10 1.0 T 5 -135.0837401 -0.154753E+00 0.265E-01 0.05 1.0 T 6 -135.0839157 -0.175627E-03 0.211E-01 0.04 1.0 T 7 -135.0747310 0.918474E-02 0.373E-01 0.05 1.0 T 8 -135.0834654 -0.873442E-02 0.168E-01 0.04 1.0 T 9 -135.0859784 -0.251298E-02 0.920E-02 0.04 1.0 T 10 -135.0863814 -0.403027E-03 0.469E-02 0.04 1.0 T 11 -135.0865376 -0.156184E-03 0.300E-02 0.04 1.0 T 12 -135.0864709 0.666597E-04 0.366E-02 0.04 1.0 T 13 -135.0865521 -0.812228E-04 0.206E-02 0.04 1.0 T 14 -135.0865665 -0.143751E-04 0.168E-02 0.04 1.0 T 15 -135.0865700 -0.347850E-05 0.156E-02 0.04 1.0 T 16 -135.0865916 -0.215927E-04 0.822E-03 0.04 1.4 T 17 -135.0865802 0.113699E-04 0.113E-02 0.04 1.0 T 18 -135.0865948 -0.146292E-04 0.210E-03 0.04 5.5 T 19 -135.0865912 0.360464E-05 0.598E-03 0.04 1.9 T 20 -135.0865951 -0.382988E-05 0.839E-04 0.04 13.7 T 21 -135.0865940 0.103159E-05 0.300E-03 0.04 3.8 T 22 -135.0865947 -0.686423E-06 0.185E-03 0.04 6.2 T 23 -135.0865949 -0.198212E-06 0.120E-03 0.04 9.6 T 24 -135.0865951 -0.155544E-06 0.319E-04 0.04 36.0 T 25 -135.0865949 0.116469E-06 0.105E-03 0.04 10.9 T 26 -135.0865951 -0.115352E-06 0.328E-04 0.04 34.9 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.029 sec * total energy : -133.4773382 Eh change -0.1433823E-01 Eh gradient norm : 0.0393792 Eh/α predicted -0.1177547E-01 ( -17.87%) displ. norm : 0.5612705 α lambda -0.1126527E-01 maximum displ.: 0.1729893 α in ANC's #27, #25, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -135.1278989 -0.135128E+03 0.406E-01 0.05 0.0 T 2 -134.7312120 0.396687E+00 0.215E+00 0.05 1.0 T 3 -135.1104455 -0.379233E+00 0.591E-01 0.08 1.0 T 4 -134.7998322 0.310613E+00 0.174E+00 0.01 1.0 T 5 -135.0447801 -0.244948E+00 0.887E-01 0.12 1.0 T 6 -135.1334304 -0.886504E-01 0.244E-01 0.08 1.0 T 7 -135.1322648 0.116564E-02 0.264E-01 0.06 1.0 T 8 -135.1385378 -0.627297E-02 0.581E-02 0.06 1.0 T 9 -135.1370448 0.149296E-02 0.128E-01 0.06 1.0 T 10 -135.1386712 -0.162637E-02 0.282E-02 0.06 1.0 T 11 -135.1386950 -0.238713E-04 0.265E-02 0.06 1.0 T 12 -135.1386999 -0.482987E-05 0.177E-02 0.06 1.0 T 13 -135.1387151 -0.152326E-04 0.114E-02 0.06 1.0 T 14 -135.1386704 0.447445E-04 0.219E-02 0.06 1.0 T 15 -135.1387131 -0.427770E-04 0.105E-02 0.06 1.1 T 16 -135.1385914 0.121722E-03 0.335E-02 0.06 1.0 T 17 -135.1387026 -0.111156E-03 0.122E-02 0.06 1.0 T 18 -135.1387179 -0.153100E-04 0.441E-03 0.06 2.6 T 19 -135.1387116 0.627201E-05 0.852E-03 0.06 1.3 T 20 -135.1387194 -0.779646E-05 0.248E-03 0.06 4.6 T 21 -135.1387189 0.542543E-06 0.312E-03 0.06 3.7 T 22 -135.1387197 -0.866146E-06 0.159E-03 0.06 7.2 T 23 -135.1387200 -0.265638E-06 0.609E-04 0.06 18.8 T 24 -135.1387200 -0.216682E-07 0.401E-04 0.06 28.6 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.029 sec * total energy : -133.4847837 Eh change -0.7445456E-02 Eh gradient norm : 0.0219029 Eh/α predicted -0.7407060E-02 ( -0.52%) displ. norm : 0.5254864 α lambda -0.4793928E-02 maximum displ.: 0.1949764 α in ANC's #21, #31, #28, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -135.1285598 -0.135129E+03 0.460E-01 0.07 0.0 T 2 -134.7465046 0.382055E+00 0.191E+00 0.14 1.0 T 3 -135.0290709 -0.282566E+00 0.102E+00 0.13 1.0 T 4 -134.9674138 0.616570E-01 0.128E+00 0.03 1.0 T 5 -135.1111238 -0.143710E+00 0.552E-01 0.13 1.0 T 6 -135.1350192 -0.238954E-01 0.336E-01 0.11 1.0 T 7 -135.1414440 -0.642476E-02 0.247E-01 0.10 1.0 T 8 -135.1459367 -0.449268E-02 0.131E-01 0.09 1.0 T 9 -135.1458903 0.463780E-04 0.132E-01 0.08 1.0 T 10 -135.1466279 -0.737610E-03 0.949E-02 0.09 1.0 T 11 -135.1474741 -0.846190E-03 0.410E-02 0.08 1.0 T 12 -135.1472680 0.206114E-03 0.584E-02 0.08 1.0 T 13 -135.1475877 -0.319711E-03 0.247E-02 0.08 1.0 T 14 -135.1474734 0.114257E-03 0.395E-02 0.08 1.0 T 15 -135.1476542 -0.180776E-03 0.383E-03 0.08 3.0 T 16 -135.1474867 0.167536E-03 0.380E-02 0.08 1.0 T 17 -135.1476549 -0.168228E-03 0.237E-03 0.08 4.8 T 18 -135.1476533 0.161892E-05 0.418E-03 0.08 2.7 T 19 -135.1476548 -0.155331E-05 0.204E-03 0.08 5.6 T 20 -135.1476507 0.413242E-05 0.623E-03 0.08 1.8 T 21 -135.1476552 -0.453354E-05 0.384E-04 0.08 29.9 T 22 -135.1476552 0.574618E-07 0.768E-04 0.08 14.9 T 23 -135.1476552 0.169591E-07 0.858E-04 0.08 13.4 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.029 sec * total energy : -133.4881961 Eh change -0.3412429E-02 Eh gradient norm : 0.0191114 Eh/α predicted -0.3058920E-02 ( -10.36%) displ. norm : 0.5458666 α lambda -0.3298365E-02 maximum displ.: 0.2518123 α in ANC's #21, #19, #11, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -135.1334491 -0.135133E+03 0.426E-01 0.11 0.0 T 2 -134.7602460 0.373203E+00 0.180E+00 0.18 1.0 T 3 -135.1221431 -0.361897E+00 0.862E-01 0.07 1.0 T 4 -135.1083045 0.138387E-01 0.570E-01 0.16 1.0 T 5 -135.1177102 -0.940574E-02 0.505E-01 0.09 1.0 T 6 -135.1435383 -0.258281E-01 0.164E-01 0.12 1.0 T 7 -135.1321124 0.114259E-01 0.336E-01 0.10 1.0 T 8 -135.1441499 -0.120375E-01 0.124E-01 0.13 1.0 T 9 -135.1457242 -0.157434E-02 0.276E-02 0.12 1.0 T 10 -135.1439577 0.176652E-02 0.122E-01 0.13 1.0 T 11 -135.1453600 -0.140231E-02 0.574E-02 0.12 1.0 T 12 -135.1454837 -0.123711E-03 0.472E-02 0.11 1.0 T 13 -135.1457363 -0.252596E-03 0.958E-03 0.12 1.2 T 14 -135.1457438 -0.743113E-05 0.481E-03 0.12 2.4 T 15 -135.1457454 -0.164980E-05 0.315E-03 0.12 3.6 T 16 -135.1457292 0.162507E-04 0.121E-02 0.12 1.0 T 17 -135.1457460 -0.168123E-04 0.144E-03 0.12 8.0 T 18 -135.1457436 0.235258E-05 0.467E-03 0.12 2.5 T 19 -135.1457461 -0.251201E-05 0.337E-04 0.12 34.0 T 20 -135.1457457 0.424358E-06 0.192E-03 0.12 6.0 T 21 -135.1457458 -0.560937E-07 0.180E-03 0.12 6.4 T 22 -135.1457461 -0.370451E-06 0.235E-04 0.12 48.7 T 23 -135.1457461 -0.986716E-09 0.206E-04 0.12 55.7 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.029 sec * total energy : -133.4906223 Eh change -0.2426240E-02 Eh gradient norm : 0.0200779 Eh/α predicted -0.2140592E-02 ( -11.77%) displ. norm : 0.5391585 α lambda -0.2730360E-02 maximum displ.: 0.2342567 α in ANC's #21, #11, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -135.1204201 -0.135120E+03 0.512E-01 0.15 0.0 T 2 -134.7243508 0.396069E+00 0.187E+00 0.28 1.0 T 3 -135.1273332 -0.402982E+00 0.684E-01 0.18 1.0 T 4 -135.0926088 0.347244E-01 0.677E-01 0.18 1.0 T 5 -135.1407649 -0.481562E-01 0.112E-01 0.16 1.0 T 6 -135.1211187 0.196463E-01 0.418E-01 0.13 1.0 T 7 -135.1400122 -0.188935E-01 0.122E-01 0.17 1.0 T 8 -135.1325389 0.747327E-02 0.269E-01 0.14 1.0 T 9 -135.1411661 -0.862723E-02 0.480E-02 0.16 1.0 T 10 -135.1394416 0.172454E-02 0.125E-01 0.17 1.0 T 11 -135.1412456 -0.180405E-02 0.267E-02 0.16 1.0 T 12 -135.1412019 0.437302E-04 0.327E-02 0.16 1.0 T 13 -135.1412999 -0.980163E-04 0.158E-02 0.16 1.0 T 14 -135.1413283 -0.283801E-04 0.319E-03 0.16 3.6 T 15 -135.1413253 0.303591E-05 0.596E-03 0.16 1.9 T 16 -135.1413277 -0.239989E-05 0.385E-03 0.16 3.0 T 17 -135.1413208 0.686440E-05 0.850E-03 0.16 1.3 T 18 -135.1413281 -0.731056E-05 0.324E-03 0.16 3.5 T 19 -135.1413292 -0.105717E-05 0.122E-03 0.16 9.4 T 20 -135.1413293 -0.128912E-06 0.705E-04 0.16 16.3 T 21 -135.1413293 -0.243356E-07 0.421E-04 0.16 27.3 T SCC iter. ... 0 min, 0.194 sec gradient ... 0 min, 0.029 sec * total energy : -133.4928347 Eh change -0.2212360E-02 Eh gradient norm : 0.0228864 Eh/α predicted -0.1762028E-02 ( -20.36%) displ. norm : 0.6365852 α lambda -0.3408210E-02 maximum displ.: 0.2668202 α in ANC's #9, #21, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -135.1054533 -0.135105E+03 0.628E-01 0.23 0.0 T 2 -134.6818001 0.423653E+00 0.194E+00 0.37 1.0 T 3 -135.1290111 -0.447211E+00 0.486E-01 0.25 1.0 T 4 -135.0907336 0.382775E-01 0.689E-01 0.23 1.0 T 5 -135.1361048 -0.453712E-01 0.123E-01 0.22 1.0 T 6 -135.1363199 -0.215057E-03 0.755E-02 0.22 1.0 T 7 -135.1275602 0.875964E-02 0.284E-01 0.20 1.0 T 8 -135.1361389 -0.857868E-02 0.656E-02 0.22 1.0 T 9 -135.1351567 0.982193E-03 0.109E-01 0.21 1.0 T 10 -135.1357196 -0.562886E-03 0.866E-02 0.22 1.0 T 11 -135.1366088 -0.889222E-03 0.644E-03 0.22 1.8 T 12 -135.1366065 0.232871E-05 0.687E-03 0.22 1.7 T 13 -135.1366097 -0.323070E-05 0.385E-03 0.22 3.0 T 14 -135.1366102 -0.510607E-06 0.292E-03 0.22 3.9 T 15 -135.1366078 0.242373E-05 0.529E-03 0.22 2.2 T 16 -135.1366077 0.850025E-07 0.542E-03 0.22 2.1 T 17 -135.1366106 -0.283664E-05 0.226E-03 0.22 5.1 T 18 -135.1366111 -0.501389E-06 0.697E-04 0.22 16.5 T 19 -135.1366111 -0.545724E-07 0.154E-04 0.22 74.5 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.029 sec * total energy : -133.4960159 Eh change -0.3181247E-02 Eh gradient norm : 0.0299613 Eh/α predicted -0.2394678E-02 ( -24.73%) displ. norm : 0.8373066 α lambda -0.6041006E-02 maximum displ.: 0.3904729 α in ANC's #9, #21, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -135.1015452 -0.135102E+03 0.636E-01 0.31 0.0 T 2 -134.6749345 0.426611E+00 0.197E+00 0.45 1.0 T 3 -135.1287259 -0.453791E+00 0.313E-01 0.34 1.0 T 4 -135.1265315 0.219437E-02 0.292E-01 0.33 1.0 T 5 -135.1278500 -0.131847E-02 0.243E-01 0.29 1.0 T 6 -135.1305934 -0.274335E-02 0.160E-01 0.31 1.0 T 7 -135.1302092 0.384103E-03 0.148E-01 0.31 1.0 T 8 -135.1324028 -0.219351E-02 0.539E-02 0.32 1.0 T 9 -135.1325299 -0.127114E-03 0.343E-02 0.32 1.0 T 10 -135.1325825 -0.526392E-04 0.119E-02 0.32 1.0 T 11 -135.1325759 0.661151E-05 0.135E-02 0.32 1.0 T 12 -135.1325911 -0.151733E-04 0.662E-03 0.31 1.7 T 13 -135.1325881 0.302702E-05 0.842E-03 0.32 1.4 T 14 -135.1325911 -0.306811E-05 0.576E-03 0.32 2.0 T 15 -135.1325932 -0.210127E-05 0.401E-03 0.32 2.9 T 16 -135.1325942 -0.994628E-06 0.247E-03 0.32 4.6 T 17 -135.1325946 -0.371888E-06 0.156E-03 0.32 7.4 T 18 -135.1325948 -0.201126E-06 0.446E-04 0.32 25.7 T 19 -135.1325948 -0.900621E-08 0.217E-04 0.32 52.8 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.029 sec * total energy : -133.5034841 Eh change -0.7468137E-02 Eh gradient norm : 0.0540214 Eh/α predicted -0.5138128E-02 ( -31.20%) displ. norm : 0.8153381 α lambda -0.1199502E-01 maximum displ.: 0.3952292 α in ANC's #21, #9, #19, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -135.1106498 -0.135111E+03 0.520E-01 0.29 0.0 T 2 -135.0588642 0.517855E-01 0.103E+00 0.58 1.0 T 3 -135.1279744 -0.691101E-01 0.346E-01 0.41 1.0 T 4 -135.1302931 -0.231871E-02 0.194E-01 0.38 1.0 T 5 -135.1226184 0.767465E-02 0.339E-01 0.41 1.0 T 6 -135.1289946 -0.637618E-02 0.148E-01 0.38 1.0 T 7 -135.1306302 -0.163561E-02 0.743E-02 0.39 1.0 T 8 -135.1309847 -0.354487E-03 0.330E-02 0.39 1.0 T 9 -135.1310613 -0.765729E-04 0.205E-02 0.39 1.0 T 10 -135.1310666 -0.532509E-05 0.101E-02 0.39 1.1 T 11 -135.1310693 -0.263097E-05 0.729E-03 0.39 1.6 T 12 -135.1310725 -0.328203E-05 0.349E-03 0.39 3.3 T 13 -135.1310726 -0.925149E-07 0.292E-03 0.39 3.9 T 14 -135.1310727 -0.881223E-07 0.247E-03 0.39 4.6 T 15 -135.1310729 -0.226938E-06 0.125E-03 0.39 9.2 T 16 -135.1310729 0.127121E-07 0.803E-04 0.39 14.3 T 17 -135.1310730 -0.233645E-07 0.606E-04 0.39 18.9 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.029 sec * total energy : -133.5216505 Eh change -0.1816639E-01 Eh gradient norm : 0.0942745 Eh/α predicted -0.9984517E-02 ( -45.04%) displ. norm : 0.6884281 α lambda -0.2942079E-01 maximum displ.: 0.3041002 α in ANC's #9, #21, #27, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -135.1312264 -0.135131E+03 0.545E-01 0.30 0.0 T 2 -135.1319630 -0.736521E-03 0.600E-01 0.44 1.0 T 3 -135.1407134 -0.875046E-02 0.352E-01 0.33 1.0 T 4 -135.1405619 0.151474E-03 0.294E-01 0.41 1.0 T 5 -135.1369757 0.358620E-02 0.309E-01 0.33 1.0 T 6 -135.1413192 -0.434343E-02 0.242E-01 0.35 1.0 T 7 -135.1460934 -0.477428E-02 0.371E-02 0.36 1.0 T 8 -135.1461009 -0.740152E-05 0.263E-02 0.36 1.0 T 9 -135.1461320 -0.311810E-04 0.124E-02 0.36 1.0 T 10 -135.1461340 -0.201404E-05 0.101E-02 0.36 1.1 T 11 -135.1461374 -0.335729E-05 0.410E-03 0.36 2.8 T 12 -135.1461378 -0.388699E-06 0.194E-03 0.36 5.9 T 13 -135.1461379 -0.631555E-07 0.167E-03 0.36 6.9 T 14 -135.1461379 -0.319551E-07 0.128E-03 0.36 9.0 T 15 -135.1461379 -0.227264E-07 0.761E-04 0.36 15.1 T 16 -135.1461379 -0.991042E-08 0.601E-04 0.36 19.1 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.030 sec * total energy : -133.5398548 Eh change -0.1820429E-01 Eh gradient norm : 0.0989783 Eh/α predicted -0.2168214E-01 ( 19.10%) displ. norm : 0.7154938 α lambda -0.3467641E-01 maximum displ.: 0.3196613 α in ANC's #21, #19, #10, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -135.1583276 -0.135158E+03 0.435E-01 0.41 0.0 T 2 -135.1337458 0.245818E-01 0.610E-01 0.33 1.0 T 3 -135.1534377 -0.196919E-01 0.382E-01 0.39 1.0 T 4 -135.1616048 -0.816711E-02 0.354E-01 0.39 1.0 T 5 -135.1648170 -0.321225E-02 0.144E-01 0.40 1.0 T 6 -135.1646567 0.160359E-03 0.816E-02 0.39 1.0 T 7 -135.1651888 -0.532158E-03 0.290E-02 0.39 1.0 T 8 -135.1651898 -0.981281E-06 0.226E-02 0.40 1.0 T 9 -135.1652019 -0.120546E-04 0.117E-02 0.39 1.0 T 10 -135.1652052 -0.334749E-05 0.836E-03 0.39 1.4 T 11 -135.1652082 -0.294897E-05 0.578E-03 0.39 2.0 T 12 -135.1652092 -0.102760E-05 0.359E-03 0.39 3.2 T 13 -135.1652093 -0.105710E-06 0.322E-03 0.39 3.6 T 14 -135.1652096 -0.306092E-06 0.226E-03 0.39 5.1 T 15 -135.1652096 -0.321520E-07 0.175E-03 0.39 6.6 T 16 -135.1652098 -0.118054E-06 0.844E-04 0.39 13.6 T 17 -135.1652098 -0.120004E-07 0.521E-04 0.39 22.0 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.030 sec * total energy : -133.5290423 Eh change 0.1081249E-01 Eh gradient norm : 0.1286923 Eh/α predicted -0.2621417E-01 (-342.44%) displ. norm : 0.4872329 α lambda -0.4329902E-01 maximum displ.: 0.1980348 α in ANC's #21, #10, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -135.1655297 -0.135166E+03 0.355E-01 0.35 0.0 T 2 -135.1470706 0.184591E-01 0.566E-01 0.45 1.0 T 3 -135.1672343 -0.201637E-01 0.271E-01 0.37 1.0 T 4 -135.1691151 -0.188080E-02 0.220E-01 0.38 1.0 T 5 -135.1684630 0.652055E-03 0.186E-01 0.38 1.0 T 6 -135.1698654 -0.140240E-02 0.718E-02 0.39 1.0 T 7 -135.1701246 -0.259213E-03 0.349E-02 0.39 1.0 T 8 -135.1702288 -0.104193E-03 0.180E-02 0.39 1.0 T 9 -135.1702538 -0.249665E-04 0.718E-03 0.39 1.6 T 10 -135.1702541 -0.326455E-06 0.551E-03 0.39 2.1 T 11 -135.1702553 -0.120003E-05 0.324E-03 0.39 3.5 T 12 -135.1702555 -0.211190E-06 0.221E-03 0.39 5.2 T 13 -135.1702555 -0.310571E-07 0.181E-03 0.39 6.3 T 14 -135.1702556 -0.816173E-07 0.115E-03 0.39 10.0 T 15 -135.1702556 -0.118122E-07 0.884E-04 0.39 13.0 T 16 -135.1702557 -0.332346E-07 0.586E-04 0.39 19.6 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.030 sec * total energy : -133.5497058 Eh change -0.2066351E-01 Eh gradient norm : 0.0621345 Eh/α predicted -0.2678895E-01 ( 29.64%) displ. norm : 0.5899611 α lambda -0.2241920E-01 maximum displ.: 0.2387142 α in ANC's #27, #105, #23, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -135.1634630 -0.135163E+03 0.472E-01 0.33 0.0 T 2 -135.1584213 0.504174E-02 0.613E-01 0.35 1.0 T 3 -135.1673123 -0.889102E-02 0.369E-01 0.32 1.0 T 4 -135.1685898 -0.127750E-02 0.277E-01 0.35 1.0 T 5 -135.1711675 -0.257772E-02 0.285E-01 0.34 1.0 T 6 -135.1729060 -0.173849E-02 0.119E-01 0.33 1.0 T 7 -135.1742699 -0.136387E-02 0.387E-02 0.35 1.0 T 8 -135.1743395 -0.696087E-04 0.250E-02 0.34 1.0 T 9 -135.1743726 -0.331566E-04 0.893E-03 0.34 1.3 T 10 -135.1743753 -0.265655E-05 0.610E-03 0.34 1.9 T 11 -135.1743760 -0.739611E-06 0.432E-03 0.34 2.7 T 12 -135.1743766 -0.551919E-06 0.284E-03 0.34 4.0 T 13 -135.1743767 -0.767047E-07 0.255E-03 0.34 4.5 T 14 -135.1743768 -0.153840E-06 0.185E-03 0.34 6.2 T 15 -135.1743770 -0.163642E-06 0.878E-04 0.34 13.1 T 16 -135.1743770 -0.757930E-08 0.647E-04 0.34 17.7 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.030 sec * total energy : -133.5458217 Eh change 0.3884050E-02 Eh gradient norm : 0.1354369 Eh/α predicted -0.1511111E-01 (-489.06%) displ. norm : 0.2858604 α lambda -0.2868495E-01 maximum displ.: 0.1073913 α in ANC's #105, #3, #21, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -135.1838671 -0.135184E+03 0.202E-01 0.37 0.0 T 2 -135.1847623 -0.895236E-03 0.266E-01 0.36 1.0 T 3 -135.1851140 -0.351646E-03 0.118E-01 0.37 1.0 T 4 -135.1844288 0.685150E-03 0.105E-01 0.36 1.0 T 5 -135.1832817 0.114714E-02 0.150E-01 0.37 1.0 T 6 -135.1851710 -0.188933E-02 0.472E-02 0.37 1.0 T 7 -135.1853133 -0.142342E-03 0.108E-02 0.37 1.1 T 8 -135.1853151 -0.178677E-05 0.734E-03 0.37 1.6 T 9 -135.1853163 -0.111943E-05 0.522E-03 0.37 2.2 T 10 -135.1853164 -0.106526E-06 0.369E-03 0.37 3.1 T 11 -135.1853168 -0.390732E-06 0.261E-03 0.37 4.4 T 12 -135.1853167 0.101452E-06 0.249E-03 0.37 4.6 T 13 -135.1853169 -0.236368E-06 0.194E-03 0.37 5.9 T 14 -135.1853170 -0.137854E-06 0.143E-03 0.37 8.0 T 15 -135.1853171 -0.584193E-07 0.653E-04 0.37 17.6 T 16 -135.1853171 0.279556E-09 0.420E-04 0.37 27.3 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.030 sec * total energy : -133.5590964 Eh change -0.1327466E-01 Eh gradient norm : 0.0391942 Eh/α predicted -0.1551454E-01 ( 16.87%) displ. norm : 0.5317215 α lambda -0.9128180E-02 maximum displ.: 0.1940766 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -135.1898261 -0.135190E+03 0.256E-01 0.36 0.0 T 2 -135.1905047 -0.678608E-03 0.197E-01 0.38 1.0 T 3 -135.1878036 0.270105E-02 0.249E-01 0.34 1.0 T 4 -135.1910290 -0.322535E-02 0.139E-01 0.37 1.0 T 5 -135.1916457 -0.616755E-03 0.101E-01 0.37 1.0 T 6 -135.1919171 -0.271375E-03 0.659E-02 0.36 1.0 T 7 -135.1919845 -0.673445E-04 0.138E-02 0.37 1.0 T 8 -135.1919923 -0.782882E-05 0.892E-03 0.37 1.3 T 9 -135.1919927 -0.384733E-06 0.716E-03 0.37 1.6 T 10 -135.1919947 -0.200462E-05 0.471E-03 0.37 2.4 T 11 -135.1919956 -0.963782E-06 0.277E-03 0.37 4.1 T 12 -135.1919957 -0.796229E-07 0.252E-03 0.37 4.5 T 13 -135.1919958 -0.391146E-07 0.187E-03 0.37 6.1 T 14 -135.1919958 -0.451175E-08 0.153E-03 0.37 7.5 T 15 -135.1919959 -0.157821E-06 0.733E-04 0.37 15.7 T 16 -135.1919959 -0.204208E-07 0.414E-04 0.37 27.7 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.030 sec * total energy : -133.5631888 Eh change -0.4092375E-02 Eh gradient norm : 0.0464678 Eh/α predicted -0.5854487E-02 ( 43.06%) displ. norm : 0.5013031 α lambda -0.7639312E-02 maximum displ.: 0.1777172 α in ANC's #8, #6, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -135.2043811 -0.135204E+03 0.257E-01 0.37 0.0 T 2 -135.2046750 -0.293921E-03 0.285E-01 0.36 1.0 T 3 -135.2050013 -0.326305E-03 0.181E-01 0.37 1.0 T 4 -135.2043805 0.620799E-03 0.182E-01 0.37 1.0 T 5 -135.2054885 -0.110798E-02 0.100E-01 0.36 1.0 T 6 -135.2059198 -0.431329E-03 0.548E-02 0.37 1.0 T 7 -135.2059481 -0.283035E-04 0.942E-03 0.37 1.2 T 8 -135.2059454 0.274605E-05 0.885E-03 0.37 1.3 T 9 -135.2059498 -0.444586E-05 0.579E-03 0.37 2.0 T 10 -135.2059509 -0.106963E-05 0.349E-03 0.37 3.3 T 11 -135.2059510 -0.926112E-07 0.284E-03 0.37 4.0 T 12 -135.2059514 -0.379584E-06 0.205E-03 0.37 5.6 T 13 -135.2059515 -0.154604E-06 0.153E-03 0.37 7.5 T 14 -135.2059516 -0.912708E-07 0.892E-04 0.37 12.9 T 15 -135.2059517 -0.248364E-07 0.518E-04 0.37 22.1 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.030 sec * total energy : -133.5627424 Eh change 0.4463717E-03 Eh gradient norm : 0.0732604 Eh/α predicted -0.4779566E-02 (*******%) displ. norm : 0.4501249 α lambda -0.1853496E-01 maximum displ.: 0.2218234 α in ANC's #10, #20, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -135.2018738 -0.135202E+03 0.288E-01 0.39 0.0 T 2 -135.1998927 0.198112E-02 0.324E-01 0.34 1.0 T 3 -135.2022017 -0.230903E-02 0.212E-01 0.40 1.0 T 4 -135.2029620 -0.760272E-03 0.181E-01 0.37 1.0 T 5 -135.2037292 -0.767222E-03 0.137E-01 0.37 1.0 T 6 -135.2041603 -0.431062E-03 0.903E-02 0.38 1.0 T 7 -135.2045013 -0.341037E-03 0.229E-02 0.37 1.0 T 8 -135.2045347 -0.333966E-04 0.120E-02 0.37 1.0 T 9 -135.2045473 -0.125907E-04 0.556E-03 0.37 2.1 T 10 -135.2045485 -0.119946E-05 0.314E-03 0.37 3.7 T 11 -135.2045487 -0.182309E-06 0.224E-03 0.37 5.1 T 12 -135.2045488 -0.119381E-06 0.136E-03 0.37 8.5 T 13 -135.2045488 -0.725947E-09 0.114E-03 0.37 10.0 T 14 -135.2045488 -0.293901E-07 0.803E-04 0.37 14.3 T 15 -135.2045489 -0.272656E-07 0.405E-04 0.37 28.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.030 sec * total energy : -133.5611140 Eh change 0.1628436E-02 Eh gradient norm : 0.0698337 Eh/α predicted -0.1114520E-01 (-784.41%) displ. norm : 0.3501247 α lambda -0.1579163E-01 maximum displ.: 0.1466219 α in ANC's #9, #140, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -135.2037523 -0.135204E+03 0.205E-01 0.36 0.0 T 2 -135.2017334 0.201886E-02 0.193E-01 0.37 1.0 T 3 -135.1994278 0.230565E-02 0.245E-01 0.36 1.0 T 4 -135.2041149 -0.468712E-02 0.135E-01 0.36 1.0 T 5 -135.2042844 -0.169441E-03 0.492E-02 0.37 1.0 T 6 -135.2043390 -0.546859E-04 0.265E-02 0.36 1.0 T 7 -135.2043940 -0.549247E-04 0.100E-02 0.36 1.1 T 8 -135.2043973 -0.332427E-05 0.628E-03 0.36 1.8 T 9 -135.2043979 -0.568734E-06 0.411E-03 0.36 2.8 T 10 -135.2043980 -0.169252E-06 0.260E-03 0.36 4.4 T 11 -135.2043982 -0.207375E-06 0.192E-03 0.36 6.0 T 12 -135.2043983 -0.697966E-07 0.159E-03 0.36 7.2 T 13 -135.2043984 -0.556797E-07 0.120E-03 0.36 9.5 T 14 -135.2043984 -0.655284E-07 0.647E-04 0.36 17.7 T 15 -135.2043984 -0.932963E-08 0.535E-04 0.36 21.4 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.030 sec * total energy : -133.5677348 Eh change -0.6620820E-02 Eh gradient norm : 0.0282872 Eh/α predicted -0.8863744E-02 ( 33.88%) displ. norm : 0.3082664 α lambda -0.3533586E-02 maximum displ.: 0.1266955 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -135.2079067 -0.135208E+03 0.162E-01 0.36 0.0 T 2 -135.2069970 0.909721E-03 0.263E-01 0.39 1.0 T 3 -135.2081789 -0.118192E-02 0.106E-01 0.37 1.0 T 4 -135.2080503 0.128612E-03 0.109E-01 0.37 1.0 T 5 -135.2084123 -0.362012E-03 0.426E-02 0.37 1.0 T 6 -135.2083567 0.556788E-04 0.460E-02 0.37 1.0 T 7 -135.2085592 -0.202540E-03 0.891E-03 0.37 1.3 T 8 -135.2085620 -0.277005E-05 0.639E-03 0.37 1.8 T 9 -135.2085632 -0.124172E-05 0.388E-03 0.37 3.0 T 10 -135.2085637 -0.508318E-06 0.243E-03 0.37 4.7 T 11 -135.2085639 -0.193192E-06 0.183E-03 0.37 6.3 T 12 -135.2085640 -0.422634E-07 0.144E-03 0.37 8.0 T 13 -135.2085640 -0.323377E-07 0.105E-03 0.37 10.9 T 14 -135.2085640 -0.237432E-07 0.706E-04 0.37 16.2 T 15 -135.2085640 -0.143059E-07 0.441E-04 0.37 26.0 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.030 sec * total energy : -133.5688833 Eh change -0.1148478E-02 Eh gradient norm : 0.0213644 Eh/α predicted -0.1934689E-02 ( 68.46%) displ. norm : 0.3058917 α lambda -0.2176739E-02 maximum displ.: 0.1167010 α in ANC's #23, #8, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -135.2070521 -0.135207E+03 0.155E-01 0.37 0.0 T 2 -135.2015234 0.552868E-02 0.345E-01 0.36 1.0 T 3 -135.2077626 -0.623922E-02 0.746E-02 0.36 1.0 T 4 -135.2073933 0.369310E-03 0.114E-01 0.38 1.0 T 5 -135.2078923 -0.498946E-03 0.404E-02 0.37 1.0 T 6 -135.2079426 -0.503238E-04 0.158E-02 0.37 1.0 T 7 -135.2079387 0.385846E-05 0.137E-02 0.37 1.0 T 8 -135.2079536 -0.149091E-04 0.369E-03 0.37 3.1 T 9 -135.2079541 -0.435885E-06 0.277E-03 0.37 4.1 T 10 -135.2079540 0.720148E-07 0.263E-03 0.37 4.4 T 11 -135.2079543 -0.315775E-06 0.143E-03 0.37 8.0 T 12 -135.2079544 -0.824821E-07 0.101E-03 0.37 11.3 T 13 -135.2079544 -0.148837E-07 0.847E-04 0.37 13.5 T 14 -135.2079544 -0.150264E-07 0.554E-04 0.37 20.7 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.030 sec * total energy : -133.5692596 Eh change -0.3763255E-03 Eh gradient norm : 0.0235384 Eh/α predicted -0.1190211E-02 ( 216.27%) displ. norm : 0.1486294 α lambda -0.1712054E-02 maximum displ.: 0.0446455 α in ANC's #9, #27, #16, ... * RMSD in coord.: 0.5615258 α energy gain -0.1062596E+00 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.7117988816404228E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010063 0.010406 0.010559 0.010673 0.010816 0.011768 0.012093 0.012183 0.012661 0.012801 0.013088 Highest eigenvalues 2.067766 2.147189 2.161382 2.286931 2.292094 2.296026 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -135.2105966 -0.135211E+03 0.830E-02 0.37 0.0 T 2 -135.2105692 0.273552E-04 0.805E-02 0.37 1.0 T 3 -135.2104698 0.994657E-04 0.777E-02 0.37 1.0 T 4 -135.2105925 -0.122738E-03 0.468E-02 0.36 1.0 T 5 -135.2106829 -0.903761E-04 0.422E-02 0.37 1.0 T 6 -135.2107645 -0.816086E-04 0.183E-02 0.37 1.0 T 7 -135.2107842 -0.196556E-04 0.463E-03 0.37 2.5 T 8 -135.2107855 -0.130153E-05 0.322E-03 0.37 3.6 T 9 -135.2107859 -0.430536E-06 0.158E-03 0.37 7.2 T 10 -135.2107860 -0.822306E-07 0.116E-03 0.37 9.9 T 11 -135.2107860 -0.375106E-07 0.769E-04 0.37 14.9 T 12 -135.2107860 -0.762910E-08 0.460E-04 0.37 24.9 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.030 sec * total energy : -133.5699353 Eh change -0.6756782E-03 Eh gradient norm : 0.0130099 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1273474 α lambda -0.4485041E-03 maximum displ.: 0.0641153 α in ANC's #7, #18, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -135.2109154 -0.135211E+03 0.321E-02 0.37 0.0 T 2 -135.2107044 0.210992E-03 0.591E-02 0.37 1.0 T 3 -135.2109226 -0.218260E-03 0.237E-02 0.37 1.0 T 4 -135.2109394 -0.167822E-04 0.167E-02 0.37 1.0 T 5 -135.2109431 -0.367916E-05 0.967E-03 0.37 1.2 T 6 -135.2109456 -0.254035E-05 0.429E-03 0.37 2.7 T 7 -135.2109470 -0.131817E-05 0.273E-03 0.37 4.2 T 8 -135.2109473 -0.375979E-06 0.104E-03 0.37 11.0 T 9 -135.2109473 0.401607E-08 0.791E-04 0.37 14.5 T 10 -135.2109473 -0.779366E-08 0.604E-04 0.37 19.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.030 sec * total energy : -133.5702817 Eh change -0.3464468E-03 Eh gradient norm : 0.0067471 Eh/α predicted -0.2278905E-03 ( -34.22%) displ. norm : 0.2664435 α lambda -0.5256617E-03 maximum displ.: 0.1324033 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -135.2104600 -0.135210E+03 0.731E-02 0.36 0.0 T 2 -135.2077633 0.269673E-02 0.200E-01 0.38 1.0 T 3 -135.2107366 -0.297332E-02 0.339E-02 0.37 1.0 T 4 -135.2107018 0.347450E-04 0.331E-02 0.37 1.0 T 5 -135.2107403 -0.384877E-04 0.154E-02 0.37 1.0 T 6 -135.2107484 -0.805780E-05 0.603E-03 0.37 1.9 T 7 -135.2107491 -0.722720E-06 0.563E-03 0.37 2.0 T 8 -135.2107519 -0.275741E-05 0.217E-03 0.37 5.3 T 9 -135.2107519 -0.787862E-07 0.147E-03 0.37 7.8 T 10 -135.2107520 -0.218805E-07 0.858E-04 0.37 13.4 T 11 -135.2107520 -0.796064E-09 0.690E-04 0.37 16.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.030 sec * total energy : -133.5705846 Eh change -0.3028964E-03 Eh gradient norm : 0.0055077 Eh/α predicted -0.2815108E-03 ( -7.06%) displ. norm : 0.1465488 α lambda -0.1435926E-03 maximum displ.: 0.0764221 α in ANC's #7, #5, #3, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -135.2107494 -0.135211E+03 0.340E-02 0.37 0.0 T 2 -135.2104204 0.328990E-03 0.798E-02 0.37 1.0 T 3 -135.2107724 -0.351989E-03 0.182E-02 0.37 1.0 T 4 -135.2107632 0.917586E-05 0.223E-02 0.37 1.0 T 5 -135.2107816 -0.184266E-04 0.671E-03 0.37 1.7 T 6 -135.2107828 -0.123718E-05 0.541E-03 0.37 2.1 T 7 -135.2107846 -0.173464E-05 0.212E-03 0.37 5.4 T 8 -135.2107847 -0.139102E-06 0.985E-04 0.37 11.6 T 9 -135.2107847 -0.133946E-07 0.859E-04 0.37 13.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -133.5706958 Eh change -0.1111666E-03 Eh gradient norm : 0.0055142 Eh/α predicted -0.7335704E-04 ( -34.01%) displ. norm : 0.2451821 α lambda -0.2102872E-03 maximum displ.: 0.1217032 α in ANC's #5, #7, #3, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -135.2107362 -0.135211E+03 0.582E-02 0.37 0.0 T 2 -135.2096887 0.104749E-02 0.143E-01 0.37 1.0 T 3 -135.2108125 -0.112386E-02 0.280E-02 0.37 1.0 T 4 -135.2107952 0.173141E-04 0.342E-02 0.37 1.0 T 5 -135.2108271 -0.319000E-04 0.991E-03 0.37 1.2 T 6 -135.2108313 -0.415358E-05 0.674E-03 0.37 1.7 T 7 -135.2108339 -0.262938E-05 0.254E-03 0.37 4.5 T 8 -135.2108341 -0.239822E-06 0.154E-03 0.37 7.5 T 9 -135.2108342 -0.231203E-07 0.116E-03 0.37 9.9 T 10 -135.2108342 -0.240020E-07 0.761E-04 0.37 15.1 T 11 -135.2108342 -0.110543E-07 0.587E-04 0.37 19.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.030 sec * total energy : -133.5708464 Eh change -0.1506491E-03 Eh gradient norm : 0.0038571 Eh/α predicted -0.1114789E-03 ( -26.00%) displ. norm : 0.2275540 α lambda -0.1253597E-03 maximum displ.: 0.1163197 α in ANC's #5, #3, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -135.2106056 -0.135211E+03 0.529E-02 0.37 0.0 T 2 -135.2098243 0.781223E-03 0.120E-01 0.37 1.0 T 3 -135.2106444 -0.820016E-03 0.293E-02 0.37 1.0 T 4 -135.2106456 -0.123633E-05 0.313E-02 0.37 1.0 T 5 -135.2106736 -0.279978E-04 0.676E-03 0.37 1.7 T 6 -135.2106745 -0.887001E-06 0.446E-03 0.37 2.6 T 7 -135.2106753 -0.795081E-06 0.209E-03 0.37 5.5 T 8 -135.2106755 -0.223143E-06 0.140E-03 0.37 8.2 T 9 -135.2106755 -0.121196E-07 0.114E-03 0.37 10.1 T 10 -135.2106755 -0.292929E-07 0.694E-04 0.37 16.5 T 11 -135.2106756 -0.724253E-08 0.532E-04 0.37 21.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.030 sec * total energy : -133.5709366 Eh change -0.9019174E-04 Eh gradient norm : 0.0033780 Eh/α predicted -0.6592683E-04 ( -26.90%) displ. norm : 0.2129184 α lambda -0.8930195E-04 maximum displ.: 0.1077558 α in ANC's #5, #3, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -135.2104190 -0.135210E+03 0.478E-02 0.37 0.0 T 2 -135.2099343 0.484762E-03 0.969E-02 0.37 1.0 T 3 -135.2104211 -0.486818E-03 0.304E-02 0.37 1.0 T 4 -135.2104244 -0.333500E-05 0.302E-02 0.37 1.0 T 5 -135.2104589 -0.345113E-04 0.523E-03 0.37 2.2 T 6 -135.2104599 -0.985195E-06 0.389E-03 0.37 3.0 T 7 -135.2104609 -0.100511E-05 0.137E-03 0.37 8.4 T 8 -135.2104610 -0.315903E-07 0.115E-03 0.37 10.0 T 9 -135.2104610 -0.196300E-07 0.100E-03 0.37 11.4 T 10 -135.2104610 -0.516030E-07 0.614E-04 0.37 18.7 T 11 -135.2104610 0.296359E-08 0.584E-04 0.37 19.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.030 sec * total energy : -133.5710021 Eh change -0.6545159E-04 Eh gradient norm : 0.0029378 Eh/α predicted -0.4667680E-04 ( -28.69%) displ. norm : 0.1763862 α lambda -0.6899470E-04 maximum displ.: 0.0945509 α in ANC's #3, #5, #26, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -135.2104723 -0.135210E+03 0.409E-02 0.37 0.0 T 2 -135.2102079 0.264419E-03 0.717E-02 0.37 1.0 T 3 -135.2104430 -0.235063E-03 0.316E-02 0.37 1.0 T 4 -135.2104706 -0.276017E-04 0.307E-02 0.37 1.0 T 5 -135.2104950 -0.244384E-04 0.518E-03 0.37 2.2 T 6 -135.2104962 -0.123299E-05 0.269E-03 0.37 4.3 T 7 -135.2104964 -0.174810E-06 0.128E-03 0.37 9.0 T 8 -135.2104964 0.272570E-07 0.134E-03 0.37 8.6 T 9 -135.2104965 -0.989791E-07 0.882E-04 0.37 13.0 T 10 -135.2104965 -0.170911E-07 0.537E-04 0.37 21.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.030 sec * total energy : -133.5710512 Eh change -0.4915406E-04 Eh gradient norm : 0.0023782 Eh/α predicted -0.3557084E-04 ( -27.63%) displ. norm : 0.1277156 α lambda -0.4411877E-04 maximum displ.: 0.0737767 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -135.2107028 -0.135211E+03 0.285E-02 0.37 0.0 T 2 -135.2106362 0.665325E-04 0.397E-02 0.37 1.0 T 3 -135.2106730 -0.367864E-04 0.258E-02 0.37 1.0 T 4 -135.2106909 -0.179199E-04 0.243E-02 0.37 1.0 T 5 -135.2107103 -0.193313E-04 0.577E-03 0.37 2.0 T 6 -135.2107113 -0.983004E-06 0.182E-03 0.37 6.3 T 7 -135.2107113 -0.170097E-07 0.122E-03 0.37 9.4 T 8 -135.2107113 -0.496399E-07 0.105E-03 0.37 11.0 T 9 -135.2107114 -0.449041E-07 0.669E-04 0.37 17.1 T 10 -135.2107114 -0.767227E-08 0.440E-04 0.37 26.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.030 sec * total energy : -133.5710830 Eh change -0.3182912E-04 Eh gradient norm : 0.0022065 Eh/α predicted -0.2241940E-04 ( -29.56%) displ. norm : 0.1065945 α lambda -0.3164650E-04 maximum displ.: 0.0607356 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -135.2108424 -0.135211E+03 0.229E-02 0.37 0.0 T 2 -135.2108087 0.336943E-04 0.273E-02 0.37 1.0 T 3 -135.2108125 -0.377978E-05 0.239E-02 0.37 1.0 T 4 -135.2108393 -0.267824E-04 0.186E-02 0.37 1.0 T 5 -135.2108473 -0.794978E-05 0.531E-03 0.37 2.2 T 6 -135.2108481 -0.868793E-06 0.147E-03 0.37 7.8 T 7 -135.2108482 -0.336597E-07 0.111E-03 0.37 10.4 T 8 -135.2108482 -0.655555E-07 0.808E-04 0.37 14.2 T 9 -135.2108482 -0.187540E-07 0.547E-04 0.37 21.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.030 sec * total energy : -133.5711065 Eh change -0.2350219E-04 Eh gradient norm : 0.0019834 Eh/α predicted -0.1600394E-04 ( -31.90%) displ. norm : 0.1520795 α lambda -0.2554572E-04 maximum displ.: 0.0872764 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -135.2108988 -0.135211E+03 0.320E-02 0.37 0.0 T 2 -135.2108219 0.768572E-04 0.356E-02 0.37 1.0 T 3 -135.2108048 0.171497E-04 0.392E-02 0.37 1.0 T 4 -135.2108982 -0.934433E-04 0.203E-02 0.37 1.0 T 5 -135.2109066 -0.842137E-05 0.724E-03 0.37 1.6 T 6 -135.2109086 -0.201438E-05 0.313E-03 0.37 3.7 T 7 -135.2109094 -0.793931E-06 0.154E-03 0.37 7.4 T 8 -135.2109095 -0.259523E-07 0.103E-03 0.37 11.2 T 9 -135.2109095 -0.293042E-07 0.752E-04 0.37 15.3 T 10 -135.2109095 -0.173645E-07 0.510E-04 0.37 22.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.030 sec * total energy : -133.5711296 Eh change -0.2302101E-04 Eh gradient norm : 0.0017895 Eh/α predicted -0.1290649E-04 ( -43.94%) displ. norm : 0.0603747 α lambda -0.1135791E-04 maximum displ.: 0.0359900 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -135.2111226 -0.135211E+03 0.146E-02 0.37 0.0 T 2 -135.2110868 0.358280E-04 0.236E-02 0.37 1.0 T 3 -135.2111173 -0.304934E-04 0.130E-02 0.37 1.0 T 4 -135.2111234 -0.606311E-05 0.112E-02 0.37 1.0 T 5 -135.2111253 -0.195417E-05 0.388E-03 0.37 3.0 T 6 -135.2111259 -0.593885E-06 0.150E-03 0.37 7.7 T 7 -135.2111260 -0.670278E-07 0.568E-04 0.37 20.2 T 8 -135.2111260 0.287079E-08 0.513E-04 0.37 22.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.030 sec * total energy : -133.5711426 Eh change -0.1302392E-04 Eh gradient norm : 0.0012487 Eh/α predicted -0.5690435E-05 ( -56.31%) displ. norm : 0.0952085 α lambda -0.1273797E-04 maximum displ.: 0.0578138 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -135.2112475 -0.135211E+03 0.221E-02 0.37 0.0 T 2 -135.2111332 0.114339E-03 0.397E-02 0.37 1.0 T 3 -135.2112445 -0.111335E-03 0.177E-02 0.37 1.0 T 4 -135.2112483 -0.371194E-05 0.176E-02 0.37 1.0 T 5 -135.2112561 -0.782541E-05 0.723E-03 0.37 1.6 T 6 -135.2112582 -0.215089E-05 0.202E-03 0.37 5.7 T 7 -135.2112583 -0.111720E-06 0.767E-04 0.37 15.0 T 8 -135.2112583 0.135842E-08 0.666E-04 0.37 17.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -133.5711546 Eh change -0.1205574E-04 Eh gradient norm : 0.0011361 Eh/α predicted -0.6397873E-05 ( -46.93%) displ. norm : 0.0715157 α lambda -0.6066962E-05 maximum displ.: 0.0445377 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -135.2112706 -0.135211E+03 0.154E-02 0.37 0.0 T 2 -135.2112412 0.294008E-04 0.238E-02 0.37 1.0 T 3 -135.2112643 -0.230705E-04 0.129E-02 0.37 1.0 T 4 -135.2112670 -0.268528E-05 0.137E-02 0.37 1.0 T 5 -135.2112731 -0.613999E-05 0.332E-03 0.37 3.5 T 6 -135.2112735 -0.414297E-06 0.171E-03 0.37 6.7 T 7 -135.2112736 -0.835525E-07 0.624E-04 0.37 18.4 T 8 -135.2112736 -0.553544E-08 0.525E-04 0.37 21.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.030 sec * total energy : -133.5711599 Eh change -0.5220138E-05 Eh gradient norm : 0.0009429 Eh/α predicted -0.3040928E-05 ( -41.75%) displ. norm : 0.0448434 α lambda -0.3379016E-05 maximum displ.: 0.0277911 α in ANC's #3, #4, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -135.2113381 -0.135211E+03 0.890E-03 0.37 0.0 T 2 -135.2113346 0.345315E-05 0.986E-03 0.37 1.2 T 3 -135.2113345 0.103727E-06 0.809E-03 0.37 1.4 T 4 -135.2113339 0.686861E-06 0.958E-03 0.37 1.2 T 5 -135.2113385 -0.466490E-05 0.212E-03 0.37 5.4 T 6 -135.2113387 -0.132649E-06 0.114E-03 0.37 10.0 T 7 -135.2113387 -0.388312E-07 0.444E-04 0.37 25.8 T 8 -135.2113387 -0.513202E-08 0.352E-04 0.37 32.6 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.030 sec * total energy : -133.5711632 Eh change -0.3357985E-05 Eh gradient norm : 0.0005160 Eh/α predicted -0.1694849E-05 ( -49.53%) displ. norm : 0.0337247 α lambda -0.2053123E-05 maximum displ.: 0.0183342 α in ANC's #3, #4, #26, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 35 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.1081632 Eh -67.8735 kcal/mol total RMSD : 0.6290833 a0 0.3329 Å total power (kW/mol): -8.1137864 (step) -44.4660 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.387 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.272 sec ( 4.266%) ANC generation ... 0 min, 0.011 sec ( 0.175%) coordinate transformation ... 0 min, 0.002 sec ( 0.030%) single point calculation ... 0 min, 6.056 sec ( 94.827%) optimization log ... 0 min, 0.015 sec ( 0.234%) hessian update ... 0 min, 0.002 sec ( 0.029%) rational function ... 0 min, 0.017 sec ( 0.261%) ================ final structure: ================ 76 xtb: 6.5.1 (b24c23e) N -2.94407306267613 -4.10315368054121 1.70229807168940 C -3.35850188264520 -4.89263240828708 0.55770705956469 C -3.58482887055030 -6.32855218094063 1.03580585026626 N -2.90192783201952 -6.46333989151645 2.32885837861110 C -3.25986531720085 -7.74110186932209 2.98824902283889 C -3.97933955395802 -7.42036329769049 4.30314747820380 N -4.57528455190067 -6.11304334359765 4.10104679787519 Mo -3.48557243532847 -4.61046035778633 3.50936476907675 N -1.81536987226095 -5.27810278709930 4.25017396255075 C -0.82192259731919 -6.00141019884716 3.48081544184227 C -1.44076743264027 -6.38082908557636 2.13901796281722 H -0.52709037728006 -6.89490008296599 4.04398139116495 H 0.06360424712972 -5.37261234746530 3.33275018921497 H -1.04971165872633 -7.33948048126547 1.78375731779746 H -1.19479900789399 -5.62384486087602 1.39310212136558 H -4.73242085331026 -8.17677816087650 4.52653838437289 H -3.28000648523613 -7.36629673313621 5.14687076086257 H -3.92268456533140 -8.30925634541238 2.33243465310868 H -2.37030692725632 -8.33927975808896 3.18410566239261 H -2.59879940389703 -4.86855726275607 -0.22738290255979 H -4.27606088114139 -4.44401507721738 0.15850846815196 H -3.17648109565905 -7.04722489955256 0.31651522586082 H -4.65065793993796 -6.52993318565096 1.17532179752915 C -2.29987701478644 -2.95172158765100 1.44196567783888 C -1.81446568630620 -2.47944824221242 0.20141318451813 C -1.18681600774465 -1.26615825497113 0.13456865680069 C -1.05280394731769 -0.45229802459630 1.27229833733255 C -1.49619477592089 -0.88823194459303 2.48906377417122 C -2.08336354342650 -2.16697425888574 2.60648931583784 N -2.62658583539147 -2.68339942322440 3.73195556688936 C -2.25311828100436 -2.11905711361556 4.89915605287648 C -0.96318833337991 -1.74811148087010 5.29034570340698 O -0.59555728856750 -1.14343906782353 6.27378420099249 Cl 0.34957454843328 -2.49424060053027 4.27686675191598 C -5.95238368944338 -5.98374557459225 4.22737789436089 C -6.76527714019717 -6.63007528164281 5.25007971524554 C -7.96911560539759 -6.11899189882051 5.57850839097995 C -8.42275722124694 -4.85618936919062 5.06561971182962 C -7.63752153706771 -4.07494220106964 4.28637309885812 C -6.38834919873313 -4.60198363569275 3.74720254687916 N -5.28507908793600 -3.82201821091073 3.33159322914059 C -5.50429332647071 -2.47031567871805 3.25422096773084 C -5.02840001705750 -1.73495937252377 2.18285887048924 O -4.59366586697201 -2.06764279437342 1.10700724767917 Cl -5.24619405212788 0.07214606612065 2.48658873947597 C -1.50851408094493 -5.06725576226405 5.54547854949436 C -0.27875598926026 -5.33400868610419 6.18092720670114 C -0.10332207913109 -4.99245974398826 7.49657476377464 C -1.12388253693573 -4.35576543396070 8.21868709841712 C -2.33686463325932 -4.10795749468458 7.63656687933376 C -2.57090006266198 -4.50016047928806 6.30284022600791 N -3.71407574035184 -4.30458834048635 5.60819070247392 C -4.86676301430685 -4.04983121479563 6.25465693517821 C -5.24991535170130 -4.64819488127497 7.46672705679072 O -4.79120509749736 -5.53575831990441 8.13707632049588 Cl -6.85744745234763 -3.94385893698725 8.00673724855688 H -1.95762140789158 -3.04184717347755 -0.70539752380688 H -0.82025560919388 -0.90266251783390 -0.81352255588343 H -0.62052984891018 0.53241457422170 1.17691017729339 H -1.43784845533346 -0.24630434766281 3.35706271572206 H -3.00375668531251 -1.99285370129214 5.67051413777442 H -6.33606411412400 -7.45909734152133 5.78530777171052 H -8.56995380236247 -6.60193306861455 6.33123624085480 H -9.35487612093854 -4.46386110113010 5.43978486451653 H -7.90901377622402 -3.06232230034188 4.04285280462709 H -6.08570540637469 -1.96898510784267 4.01603963691994 H 0.54248794228175 -5.76401851857830 5.63288958200767 H 0.84412392376801 -5.18018363269127 7.97806639417006 H -0.94106816900751 -4.03975624165762 9.23411981508729 H -3.10243593458429 -3.57409672000115 8.17774569862645 H -5.59120509031328 -3.41463142844175 5.77076762910390 N -6.50901258409229 -5.78747944924160 2.84811774050188 N -7.82066742424009 -6.26051633348969 2.52729045219268 H -7.88793153282947 -7.29567453853394 2.64165246436525 H -8.58665761704937 -5.82178971466117 3.12199420425376 H -8.01464998376420 -6.03216979660308 1.52856626289221 Bond Distances (Angstroems) --------------------------- N1-C2=1.4509 N1-Mo8=1.9535 N1-C24=1.3448 C2-N1=1.4509 C2-C3=1.5303 C2-H20=1.0927 C2-H21=1.0966 C3-C2=1.5303 C3-N4=1.4685 C3-H22=1.0957 C3-H23=1.0936 N4-C3=1.4685 N4-C5=1.4818 N4-Mo8=2.2732 N4-C11=1.4757 C5-N4=1.4818 C5-C6=1.5328 C5-H18=1.0919 C5-H19=1.0897 C6-C5=1.5328 C6-N7=1.4509 C6-H16=1.0905 C6-H17=1.0972 N7-C6=1.4509 N7-Mo8=1.9482 N7-C35=1.3889 Mo8-N1=1.9535 Mo8-N4=2.2732 Mo8-N7=1.9482 Mo8-N9=1.9453 Mo8-N30=2.1215 Mo8-N41=1.9727 Mo8-N52=2.1333 N9-Mo8=1.9453 N9-C10=1.4498 N9-C46=1.3478 C10-N9=1.4498 C10-C11=1.5256 C10-H12=1.0965 C10-H13=1.0961 C11-N4=1.4757 C11-C10=1.5256 C11-H14=1.0946 C11-H15=1.0908 H12-C10=1.0965 H13-C10=1.0961 H14-C11=1.0946 H15-C11=1.0908 H16-C6=1.0905 H17-C6=1.0972 H18-C5=1.0919 H19-C5=1.0897 H20-C2=1.0927 H21-C2=1.0966 H22-C3=1.0957 H23-C3=1.0936 C24-N1=1.3448 C24-C25=1.4134 C24-C29=1.4209 C25-C24=1.4134 C25-C26=1.3677 C25-H57=1.0766 C26-C25=1.3677 C26-C27=1.4053 C26-H58=1.0795 C27-C26=1.4053 C27-C28=1.3664 C27-H59=1.0796 C28-C27=1.3664 C28-C29=1.4120 C28-H60=1.0812 C29-C24=1.4209 C29-C28=1.4120 C29-N30=1.3522 N30-Mo8=2.1215 N30-C29=1.3522 N30-C31=1.3492 C31-N30=1.3492 C31-C32=1.3981 C31-H61=1.0837 C32-C31=1.3981 C32-O33=1.2116 C32-Cl34=1.8186 O33-C32=1.2116 Cl34-C32=1.8186 C35-N7=1.3889 C35-C36=1.4576 C35-C40=1.5264 C35-N72=1.5002 C36-C35=1.4576 C36-C37=1.3484 C36-H62=1.0761 C37-C36=1.3484 C37-C38=1.4365 C37-H63=1.0774 C38-C37=1.4365 C38-C39=1.3543 C38-H64=1.0783 C39-C38=1.3543 C39-C40=1.4591 C39-H65=1.0763 C40-C35=1.5264 C40-C39=1.4591 C40-N41=1.4136 C40-N72=1.4928 N41-Mo8=1.9727 N41-C40=1.4136 N41-C42=1.3715 C42-N41=1.3715 C42-C43=1.3838 C42-H66=1.0815 C43-C42=1.3838 C43-O44=1.2071 C43-Cl45=1.8454 O44-C43=1.2071 Cl45-C43=1.8454 C46-N9=1.3478 C46-C47=1.4097 C46-C51=1.4226 C47-C46=1.4097 C47-C48=1.3705 C47-H67=1.0769 C48-C47=1.3705 C48-C49=1.4030 C48-H68=1.0792 C49-C48=1.4030 C49-C50=1.3681 C49-H69=1.0791 C50-C49=1.3681 C50-C51=1.4098 C50-H70=1.0789 C51-C46=1.4226 C51-C50=1.4098 C51-N52=1.3519 N52-Mo8=2.1333 N52-C51=1.3519 N52-C53=1.3459 C53-N52=1.3459 C53-C54=1.4050 C53-H71=1.0782 C54-C53=1.4050 C54-O55=1.2031 C54-Cl56=1.8363 O55-C54=1.2031 Cl56-C54=1.8363 H57-C25=1.0766 H58-C26=1.0795 H59-C27=1.0796 H60-C28=1.0812 H61-C31=1.0837 H62-C36=1.0761 H63-C37=1.0774 H64-C38=1.0783 H65-C39=1.0763 H66-C42=1.0815 H67-C47=1.0769 H68-C48=1.0792 H69-C49=1.0791 H70-C50=1.0789 H71-C53=1.0782 N72-C35=1.5002 N72-C40=1.4928 N72-N73=1.4308 N73-N72=1.4308 N73-H74=1.0436 N73-H75=1.0644 N73-H76=1.0427 H74-N73=1.0436 H75-N73=1.0644 H76-N73=1.0427 C H Rav=1.0855 sigma=0.0078 Rmin=1.0761 Rmax=1.0972 27 C C Rav=1.4220 sigma=0.0553 Rmin=1.3484 Rmax=1.5328 24 N H Rav=1.0502 sigma=0.0100 Rmin=1.0427 Rmax=1.0644 3 N C Rav=1.4139 sigma=0.0580 Rmin=1.3448 Rmax=1.5002 17 N N Rav=1.4308 sigma=0.0000 Rmin=1.4308 Rmax=1.4308 1 O C Rav=1.2073 sigma=0.0034 Rmin=1.2031 Rmax=1.2116 3 Cl C Rav=1.8334 sigma=0.0111 Rmin=1.8186 Rmax=1.8454 3 Mo N Rav=2.0497 sigma=0.1186 Rmin=1.9453 Rmax=2.2732 7 selected bond angles (degree) -------------------- Mo8-N1-C2=120.62 C24-N1-C2=116.74 C24-N1-Mo8=122.29 C3-C2-N1=107.84 H20-C2-N1=110.87 H20-C2-C3=110.36 H21-C2-N1=107.67 H21-C2-C3=111.95 H21-C2-H20=108.13 N4-C3-C2=107.00 H22-C3-C2=110.81 H22-C3-N4=110.15 H23-C3-C2=110.90 H23-C3-N4=108.90 H23-C3-H22=109.04 C5-N4-C3=111.02 Mo8-N4-C3=105.25 Mo8-N4-C5=114.19 C11-N4-C3=110.00 C11-N4-C5=110.16 C11-N4-Mo8=105.99 C6-C5-N4=108.34 H18-C5-N4=109.15 H18-C5-C6=109.83 H19-C5-N4=110.86 H19-C5-C6=110.11 H19-C5-H18=108.53 N7-C6-C5=105.18 H16-C6-C5=110.78 H16-C6-N7=111.71 H17-C6-C5=111.76 H17-C6-N7=108.94 H17-C6-H16=108.47 Mo8-N7-C6=120.50 C35-N7-C6=118.59 C35-N7-Mo8=120.69 N4-Mo8-N1= 70.13 N7-Mo8-N1=129.52 N7-Mo8-N4= 70.89 N9-Mo8-N1=101.74 N9-Mo8-N4= 72.40 N9-Mo8-N7= 95.73 N30-Mo8-N1= 75.46 N30-Mo8-N4=133.70 N30-Mo8-N7=153.53 N30-Mo8-N9= 85.65 N41-Mo8-N1= 93.77 N41-Mo8-N4=120.88 N41-Mo8-N7= 79.94 N41-Mo8-N9=162.69 N41-Mo8-N30= 90.90 N52-Mo8-N1=154.50 N52-Mo8-N4=130.94 N52-Mo8-N7= 75.63 N52-Mo8-N9= 76.50 N52-Mo8-N30= 79.04 N52-Mo8-N41= 86.20 C10-N9-Mo8=123.88 C46-N9-Mo8=120.52 C46-N9-C10=115.60 C11-C10-N9=108.23 H12-C10-N9=108.55 H12-C10-C11=110.99 H13-C10-N9=109.82 H13-C10-C11=110.58 H13-C10-H12=108.64 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=332.97 C3-C2-N1-C24=159.62 H20-C2-N1-Mo8=212.04 H20-C2-N1-C24= 38.70 H21-C2-N1-Mo8= 93.95 H21-C2-N1-C24=280.60 N4-C3-C2-N1=342.28 N4-C3-C2-H20=103.52 N4-C3-C2-H21=224.01 H22-C3-C2-N1=222.17 H22-C3-C2-H20=343.41 H22-C3-C2-H21=103.91 H23-C3-C2-N1=100.93 H23-C3-C2-H20=222.17 H23-C3-C2-H21=342.66 C5-N4-C3-C2=169.98 C5-N4-C3-H22=290.51 C5-N4-C3-H23= 50.04 Mo8-N4-C3-C2= 45.94 Mo8-N4-C3-H22=166.47 Mo8-N4-C3-H23=286.00 C11-N4-C3-C2=292.17 C11-N4-C3-H22= 52.70 C11-N4-C3-H23=172.23 C6-C5-N4-C3=242.80 C6-C5-N4-Mo8= 1.59 C6-C5-N4-C11=120.70 H18-C5-N4-C3= 2.37 H18-C5-N4-Mo8=121.15 H18-C5-N4-C11=240.27 H19-C5-N4-C3=121.87 H19-C5-N4-Mo8=240.65 H19-C5-N4-C11=359.77 N7-C6-C5-N4= 26.17 N7-C6-C5-H18=267.03 N7-C6-C5-H19=147.57 H16-C6-C5-N4=147.02 H16-C6-C5-H18= 27.88 H16-C6-C5-H19=268.42 H17-C6-C5-N4=268.11 H17-C6-C5-H18=148.97 H17-C6-C5-H19= 29.51 Mo8-N7-C6-C5=306.50 Mo8-N7-C6-H16=186.26 Mo8-N7-C6-H17= 66.45 C35-N7-C6-C5=121.09 C35-N7-C6-H16= 0.85 C35-N7-C6-H17=241.04 N4-Mo8-N1-C2= 41.44 N4-Mo8-N1-C24=214.41 N7-Mo8-N1-C2=359.96 N7-Mo8-N1-C24=172.93 N9-Mo8-N1-C2=107.64 N9-Mo8-N1-C24=280.61 N30-Mo8-N1-C2=189.94 N30-Mo8-N1-C24= 2.91 N41-Mo8-N1-C2=279.90 N41-Mo8-N1-C24= 92.87 N52-Mo8-N1-C2=190.84 N52-Mo8-N1-C24= 3.81 N1-Mo8-N4-C3=313.11 N1-Mo8-N4-C5=191.10 N1-Mo8-N4-C11= 69.65 N7-Mo8-N4-C3=100.38 N7-Mo8-N4-C5=338.37 N7-Mo8-N4-C11=216.92 N9-Mo8-N4-C3=203.13 N9-Mo8-N4-C5= 81.13 N9-Mo8-N4-C11=319.68 N30-Mo8-N4-C3=268.72 N30-Mo8-N4-C5=146.72 N30-Mo8-N4-C11= 25.27 N41-Mo8-N4-C3= 35.37 N41-Mo8-N4-C5=273.36 N41-Mo8-N4-C11=151.91 N52-Mo8-N4-C3=149.97 N52-Mo8-N4-C5= 27.97 N52-Mo8-N4-C11=266.52 N1-Mo8-N7-C6= 83.61 N1-Mo8-N7-C35=269.13 N4-Mo8-N7-C6= 42.38 N4-Mo8-N7-C35=227.90 N9-Mo8-N7-C6=333.26 N9-Mo8-N7-C35=158.78 N30-Mo8-N7-C6=241.51 N30-Mo8-N7-C35= 67.03 N41-Mo8-N7-C6=170.19 N41-Mo8-N7-C35=355.71 N52-Mo8-N7-C6=258.80 N52-Mo8-N7-C35= 84.32 C10-N9-Mo8-N1=324.85 C10-N9-Mo8-N4= 29.38 C10-N9-Mo8-N7= 97.23 C10-N9-Mo8-N30=250.69 C10-N9-Mo8-N41=171.70 C10-N9-Mo8-N52=170.94 C46-N9-Mo8-N1=143.96 C46-N9-Mo8-N4=208.48 C46-N9-Mo8-N7=276.34 C46-N9-Mo8-N30= 69.80 C46-N9-Mo8-N41=350.81 C46-N9-Mo8-N52=350.04 C11-C10-N9-Mo8=348.35 C11-C10-N9-C46=169.20 H12-C10-N9-Mo8=227.80 H12-C10-N9-C46= 48.65 H13-C10-N9-Mo8=109.16 H13-C10-N9-C46=290.01 CMA Distance (Angstroems) --------------------------- R(CMA): 4.5706 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 238 : : # atomic orbitals 234 : : # shells 126 : : # electrons 239 : : 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 -135.2113387 -0.135211E+03 0.259E-04 0.37 0.0 T 2 -135.2113387 0.135998E-07 0.427E-04 0.37 26.9 T 3 -135.2113387 -0.138581E-07 0.248E-04 0.37 46.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0719302 -29.1687 ... ... ... ... 114 2.0000 -0.4245780 -11.5534 115 2.0000 -0.4220135 -11.4836 116 2.0000 -0.4137353 -11.2583 117 2.0000 -0.4083743 -11.1124 118 2.0000 -0.3970331 -10.8038 119 1.9869 -0.3699738 -10.0675 120 1.0123 -0.3617581 -9.8439 (HOMO) 121 0.0008 -0.3482381 -9.4760 (LUMO) 122 -0.3270214 -8.8987 123 -0.3129654 -8.5162 124 -0.3100686 -8.4374 125 -0.2669441 -7.2639 ... ... ... 234 1.8726213 50.9566 ------------------------------------------------------------- HL-Gap 0.0135200 Eh 0.3679 eV Fermi-level -0.3604320 Eh -9.8079 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.442%) Dispersion ... 0 min, 0.001 sec ( 1.508%) classical contributions ... 0 min, 0.000 sec ( 0.185%) integral evaluation ... 0 min, 0.008 sec ( 11.608%) iterations ... 0 min, 0.030 sec ( 41.805%) molecular gradient ... 0 min, 0.030 sec ( 40.788%) printout ... 0 min, 0.001 sec ( 1.597%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -133.571163227871 Eh :: :: total w/o Gsasa/hb -133.539024457205 Eh :: :: gradient norm 0.000513014543 Eh/a0 :: :: HOMO-LUMO gap 0.367898957464 eV :: ::.................................................:: :: SCC energy -135.211338703565 Eh :: :: -> isotropic ES 0.322793936177 Eh :: :: -> anisotropic ES -0.027758910786 Eh :: :: -> anisotropic XC 0.058102346511 Eh :: :: -> dispersion -0.148176214056 Eh :: :: -> Gsolv -0.143659851003 Eh :: :: -> Gelec -0.111521080337 Eh :: :: -> Gsasa -0.036662650538 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.631372917913 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00051 estimated CPU time 35.26 min estimated wall time 2.94 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 7.91 19.45 29.21 32.12 42.77 45.59 eigval : 48.72 56.16 64.92 66.97 71.93 75.70 eigval : 80.14 90.96 105.77 120.74 122.87 132.11 eigval : 142.24 148.48 154.65 159.29 166.99 174.11 eigval : 176.74 186.28 197.77 205.37 209.22 213.62 eigval : 217.87 228.68 230.00 239.76 261.51 269.23 eigval : 278.38 297.18 303.37 312.85 319.79 320.91 eigval : 336.21 354.49 367.83 371.52 378.52 389.61 eigval : 402.47 406.50 408.64 416.14 424.64 439.95 eigval : 444.00 460.20 472.01 473.86 477.81 492.41 eigval : 493.63 496.32 502.31 509.08 513.08 518.93 eigval : 527.67 537.91 545.80 551.58 557.06 564.39 eigval : 566.90 576.73 592.52 593.54 599.88 617.66 eigval : 650.02 660.11 677.57 682.50 687.69 704.38 eigval : 713.43 717.99 733.05 745.94 749.77 764.20 eigval : 765.71 776.74 784.28 802.05 822.93 828.36 eigval : 840.30 841.17 843.42 852.06 860.02 868.86 eigval : 872.81 882.95 890.17 891.84 909.43 911.06 eigval : 917.77 926.34 929.86 940.95 967.88 993.73 eigval : 996.16 1015.58 1027.88 1038.44 1047.37 1049.87 eigval : 1056.75 1060.64 1064.78 1076.29 1079.02 1080.93 eigval : 1084.02 1102.42 1103.72 1107.28 1118.01 1128.92 eigval : 1133.26 1145.21 1156.98 1157.59 1171.42 1174.54 eigval : 1180.15 1180.90 1186.27 1193.24 1196.25 1200.61 eigval : 1205.60 1214.59 1216.68 1226.65 1237.20 1238.89 eigval : 1252.32 1257.49 1278.42 1296.74 1300.90 1303.85 eigval : 1304.90 1313.06 1314.24 1318.26 1319.69 1335.01 eigval : 1337.33 1344.59 1352.58 1356.73 1368.10 1372.97 eigval : 1378.81 1384.46 1386.36 1397.73 1410.95 1416.45 eigval : 1418.27 1437.08 1442.18 1445.49 1451.66 1452.67 eigval : 1459.95 1469.81 1481.66 1527.71 1530.33 1531.15 eigval : 1574.35 1580.44 1613.73 1664.17 1696.82 1720.09 eigval : 2681.33 2903.98 2915.73 2922.36 2929.76 2936.00 eigval : 2948.36 2959.67 2965.17 2980.11 2988.04 3000.06 eigval : 3004.35 3028.51 3033.65 3040.37 3053.27 3068.04 eigval : 3087.21 3090.53 3096.14 3096.68 3097.50 3104.92 eigval : 3108.35 3117.85 3119.82 3123.12 3128.87 3131.11 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0719302 -29.1687 ... ... ... ... 108 2.0000 -0.4392859 -11.9536 109 2.0000 -0.4372304 -11.8976 110 2.0000 -0.4365206 -11.8783 111 2.0000 -0.4331171 -11.7857 112 2.0000 -0.4314900 -11.7414 113 2.0000 -0.4250556 -11.5664 114 2.0000 -0.4245781 -11.5534 115 2.0000 -0.4220126 -11.4835 116 2.0000 -0.4137354 -11.2583 117 2.0000 -0.4083737 -11.1124 118 2.0000 -0.3970328 -10.8038 119 1.9869 -0.3699741 -10.0675 120 1.0123 -0.3617574 -9.8439 (HOMO) 121 0.0008 -0.3482373 -9.4760 (LUMO) 122 -0.3270216 -8.8987 123 -0.3129654 -8.5162 124 -0.3100687 -8.4374 125 -0.2669439 -7.2639 126 -0.2460329 -6.6949 127 -0.2437663 -6.6332 128 -0.2378186 -6.4714 129 -0.2342866 -6.3753 130 -0.2306870 -6.2773 131 -0.2193988 -5.9701 ... ... ... 234 1.8726214 50.9566 ------------------------------------------------------------- HL-Gap 0.0135201 Eh 0.3679 eV Fermi-level -0.3604315 Eh -9.8078 eV # Z covCN q C6AA α(0) 1 7 N 2.703 -0.189 25.101 7.441 2 6 C 3.853 -0.010 20.715 6.473 3 6 C 3.829 -0.029 21.065 6.531 4 7 N 3.511 -0.108 23.350 7.177 5 6 C 3.777 -0.034 21.209 6.561 6 6 C 3.843 0.011 20.364 6.419 7 7 N 2.697 -0.339 28.720 7.959 8 42 Mo 7.261 0.477 365.509 39.322 9 7 N 2.698 -0.212 25.611 7.516 10 6 C 3.833 0.002 20.522 6.445 11 6 C 3.821 -0.030 21.087 6.535 12 1 H 0.924 0.103 1.761 2.075 13 1 H 0.924 0.106 1.734 2.059 14 1 H 0.924 0.119 1.618 1.989 15 1 H 0.924 0.103 1.762 2.076 16 1 H 0.924 0.106 1.733 2.059 17 1 H 0.924 0.090 1.876 2.142 18 1 H 0.924 0.119 1.624 1.993 19 1 H 0.925 0.118 1.627 1.994 20 1 H 0.924 0.098 1.802 2.099 21 1 H 0.924 0.125 1.570 1.960 22 1 H 0.924 0.122 1.601 1.979 23 1 H 0.924 0.105 1.737 2.061 24 6 C 3.078 0.099 25.721 8.315 25 6 C 2.911 -0.036 28.898 8.815 26 6 C 2.917 -0.018 28.453 8.747 27 6 C 2.915 -0.026 28.642 8.776 28 6 C 2.913 -0.024 28.603 8.770 29 6 C 3.078 0.083 26.070 8.371 30 7 N 2.677 -0.123 23.674 7.226 31 6 C 2.940 -0.003 28.092 8.693 32 6 C 2.722 0.280 22.265 7.724 33 8 O 0.873 -0.442 22.539 6.366 34 17 Cl 0.938 -0.246 106.954 15.822 35 6 C 3.931 0.079 19.204 6.228 36 6 C 2.899 -0.040 29.001 8.830 37 6 C 2.906 -0.026 28.641 8.775 38 6 C 2.906 -0.028 28.710 8.786 39 6 C 2.898 -0.050 29.228 8.864 40 6 C 3.954 0.084 19.129 6.215 41 7 N 2.686 -0.220 25.803 7.544 42 6 C 3.001 -0.005 28.146 8.703 43 6 C 2.723 0.286 22.145 7.704 44 8 O 0.867 -0.371 21.111 6.160 45 17 Cl 0.940 -0.319 109.385 16.001 46 6 C 3.109 0.081 26.047 8.362 47 6 C 2.912 -0.036 28.901 8.815 48 6 C 2.917 -0.017 28.427 8.743 49 6 C 2.916 -0.020 28.503 8.755 50 6 C 2.913 -0.022 28.548 8.762 51 6 C 3.064 0.077 26.212 8.395 52 7 N 2.675 -0.128 23.785 7.243 53 6 C 2.936 -0.005 28.142 8.700 54 6 C 2.721 0.288 22.125 7.700 55 8 O 0.869 -0.381 21.304 6.189 56 17 Cl 0.951 -0.282 108.165 15.911 57 1 H 0.926 0.077 2.005 2.214 58 1 H 0.926 0.060 2.197 2.318 59 1 H 0.926 0.044 2.395 2.420 60 1 H 0.926 0.026 2.648 2.545 61 1 H 0.925 0.072 2.069 2.249 62 1 H 0.926 0.105 1.738 2.062 63 1 H 0.926 0.086 1.916 2.165 64 1 H 0.926 0.084 1.940 2.178 65 1 H 0.926 0.091 1.869 2.138 66 1 H 0.925 0.065 2.144 2.290 67 1 H 0.926 0.079 1.989 2.205 68 1 H 0.926 0.063 2.161 2.299 69 1 H 0.926 0.054 2.265 2.353 70 1 H 0.926 0.042 2.419 2.432 71 1 H 0.926 0.084 1.937 2.176 72 7 N 2.799 -0.174 24.759 7.390 73 7 N 3.548 0.060 20.186 6.673 74 1 H 0.858 0.254 0.869 1.461 75 1 H 0.855 0.220 1.011 1.575 76 1 H 0.858 0.264 0.832 1.429 Mol. C6AA /au·bohr⁶ : 89505.138414 Mol. C8AA /au·bohr⁸ : 2638794.907507 Mol. α(0) /au : 474.446328 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 3.480 -- 24 C 1.273 2 C 0.986 8 Mo 0.906 2 6 C 3.957 -- 1 N 0.986 3 C 0.985 20 H 0.947 21 H 0.927 3 6 C 3.947 -- 2 C 0.985 4 N 0.962 22 H 0.954 23 H 0.943 4 7 N 3.553 -- 3 C 0.962 11 C 0.959 5 C 0.951 8 Mo 0.533 5 6 C 3.936 -- 6 C 0.979 18 H 0.957 19 H 0.956 4 N 0.951 6 6 C 3.954 -- 5 C 0.979 7 N 0.970 16 H 0.955 17 H 0.936 7 7 N 3.239 -- 35 C 1.077 6 C 0.970 8 Mo 0.887 8 42 Mo 7.014 -- 9 N 0.909 1 N 0.906 7 N 0.887 41 N 0.874 52 N 0.625 30 N 0.618 4 N 0.533 42 C 0.141 9 7 N 3.478 -- 46 C 1.269 10 C 0.990 8 Mo 0.909 10 6 C 3.958 -- 9 N 0.990 11 C 0.990 12 H 0.943 13 H 0.935 11 6 C 3.948 -- 10 C 0.990 4 N 0.959 14 H 0.953 15 H 0.945 12 1 H 0.985 -- 10 C 0.943 13 1 H 0.984 -- 10 C 0.935 14 1 H 0.984 -- 11 C 0.953 15 1 H 0.989 -- 11 C 0.945 16 1 H 0.988 -- 6 C 0.955 17 1 H 0.988 -- 6 C 0.936 18 1 H 0.985 -- 5 C 0.957 19 1 H 0.985 -- 5 C 0.956 20 1 H 0.987 -- 2 C 0.947 21 1 H 0.978 -- 2 C 0.927 22 1 H 0.983 -- 3 C 0.954 23 1 H 0.988 -- 3 C 0.943 24 6 C 3.955 -- 1 N 1.273 25 C 1.249 29 C 1.162 25 6 C 3.976 -- 26 C 1.555 24 C 1.249 57 H 0.956 28 C 0.110 26 6 C 3.958 -- 25 C 1.555 27 C 1.302 58 H 0.968 27 6 C 3.964 -- 28 C 1.555 26 C 1.302 59 H 0.969 28 6 C 3.981 -- 27 C 1.555 29 C 1.258 60 H 0.962 25 C 0.110 29 6 C 3.960 -- 28 C 1.258 30 N 1.252 24 C 1.162 30 7 N 3.499 -- 31 C 1.288 29 C 1.252 8 Mo 0.618 31 6 C 3.922 -- 30 N 1.288 32 C 1.271 61 H 0.920 32 6 C 3.897 -- 33 O 1.681 31 C 1.271 34 Cl 0.817 33 8 O 1.997 -- 32 C 1.681 34 Cl 0.136 34 17 Cl 1.051 -- 32 C 0.817 33 O 0.136 35 6 C 3.916 -- 7 N 1.077 36 C 1.070 40 C 0.799 72 N 0.796 36 6 C 3.969 -- 37 C 1.722 35 C 1.070 62 H 0.949 39 C 0.123 37 6 C 3.981 -- 36 C 1.722 38 C 1.178 63 H 0.962 38 6 C 3.982 -- 39 C 1.689 37 C 1.178 64 H 0.963 39 6 C 3.974 -- 38 C 1.689 40 C 1.079 65 H 0.952 36 C 0.123 40 6 C 3.921 -- 39 C 1.079 41 N 1.042 72 N 0.820 35 C 0.799 41 7 N 3.381 -- 42 C 1.180 40 C 1.042 8 Mo 0.874 42 6 C 3.816 -- 43 C 1.311 41 N 1.180 66 H 0.937 8 Mo 0.141 43 6 C 3.900 -- 44 O 1.682 42 C 1.311 45 Cl 0.782 44 8 O 2.078 -- 43 C 1.682 45 Cl 0.136 45 17 Cl 0.977 -- 43 C 0.782 44 O 0.136 46 6 C 3.952 -- 47 C 1.269 9 N 1.269 51 C 1.163 47 6 C 3.977 -- 48 C 1.535 46 C 1.269 67 H 0.959 50 C 0.107 48 6 C 3.961 -- 47 C 1.535 49 C 1.316 68 H 0.968 49 6 C 3.981 -- 50 C 1.543 48 C 1.316 69 H 0.968 50 6 C 3.965 -- 49 C 1.543 51 C 1.265 70 H 0.962 47 C 0.107 51 6 C 3.964 -- 50 C 1.265 52 N 1.232 46 C 1.163 52 7 N 3.438 -- 53 C 1.297 51 C 1.232 8 Mo 0.625 53 6 C 3.802 -- 52 N 1.297 54 C 1.241 71 H 0.928 54 6 C 3.858 -- 55 O 1.730 53 C 1.241 56 Cl 0.803 55 8 O 2.043 -- 54 C 1.730 56 Cl 0.149 56 17 Cl 1.002 -- 54 C 0.803 55 O 0.149 57 1 H 0.993 -- 25 C 0.956 58 1 H 0.995 -- 26 C 0.968 59 1 H 0.997 -- 27 C 0.969 60 1 H 0.998 -- 28 C 0.962 61 1 H 0.992 -- 31 C 0.920 62 1 H 0.988 -- 36 C 0.949 63 1 H 0.992 -- 37 C 0.962 64 1 H 0.992 -- 38 C 0.963 65 1 H 0.991 -- 39 C 0.952 66 1 H 0.992 -- 42 C 0.937 67 1 H 0.993 -- 47 C 0.959 68 1 H 0.995 -- 48 C 0.968 69 1 H 0.995 -- 49 C 0.968 70 1 H 0.997 -- 50 C 0.962 71 1 H 0.990 -- 53 C 0.928 72 7 N 2.944 -- 73 N 0.998 40 C 0.820 35 C 0.796 73 7 N 3.758 -- 72 N 0.998 74 H 0.911 76 H 0.910 75 H 0.871 74 1 H 0.935 -- 73 N 0.911 75 1 H 0.951 -- 73 N 0.871 76 1 H 0.930 -- 73 N 0.910 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -11.490 -18.984 0.499 full: -11.752 -17.439 1.710 53.628 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 65.197 271.338 191.348 -42.950 -100.228 -256.545 q+dip: 73.038 261.922 156.784 -61.827 -98.181 -229.822 full: 73.598 262.127 158.891 -59.943 -97.700 -232.489 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 766.9374444 center of mass at/Å : -3.6169329 -4.0489796 4.0433897 moments of inertia/u·Å² : 0.5639616E+04 0.7024916E+04 0.8075668E+04 rotational constants/cm⁻¹ : 0.2989146E-02 0.2399692E-02 0.2087460E-02 * 78 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4509021 2 6 C 3 6 C 1.5302511 3 6 C 4 7 N 1.4685050 4 7 N 5 6 C 1.4817528 5 6 C 6 6 C 1.5327997 6 6 C 7 7 N 1.4508897 1 7 N 8 42 Mo 1.9534770 7 7 N 8 42 Mo 1.9481572 8 42 Mo 9 7 N 1.9452820 9 7 N 10 6 C 1.4498359 4 7 N 11 6 C 1.4757498 10 6 C 11 6 C 1.5255650 10 6 C 12 1 H 1.0965429 10 6 C 13 1 H 1.0961150 11 6 C 14 1 H 1.0945992 11 6 C 15 1 H 1.0908328 6 6 C 16 1 H 1.0905038 6 6 C 17 1 H 1.0972051 5 6 C 18 1 H 1.0918890 5 6 C 19 1 H 1.0897206 2 6 C 20 1 H 1.0927461 2 6 C 21 1 H 1.0966001 3 6 C 22 1 H 1.0957270 3 6 C 23 1 H 1.0936228 1 7 N 24 6 C 1.3448263 24 6 C 25 6 C 1.4133779 25 6 C 26 6 C 1.3676568 26 6 C 27 6 C 1.4052604 27 6 C 28 6 C 1.3664378 24 6 C 29 6 C 1.4208526 28 6 C 29 6 C 1.4119979 8 42 Mo 30 7 N 2.1215488 29 6 C 30 7 N 1.3522056 30 7 N 31 6 C 1.3491915 31 6 C 32 6 C 1.3980521 32 6 C 33 8 O 1.2115828 7 7 N 35 6 C 1.3889132 35 6 C 36 6 C 1.4575518 36 6 C 37 6 C 1.3484432 38 6 C 39 6 C 1.3543145 35 6 C 40 6 C 1.5264013 39 6 C 40 6 C 1.4590783 8 42 Mo 41 7 N 1.9726806 40 6 C 41 7 N 1.4136062 41 7 N 42 6 C 1.3715471 42 6 C 43 6 C 1.3838499 43 6 C 44 8 O 1.2071160 9 7 N 46 6 C 1.3477504 46 6 C 47 6 C 1.4097012 47 6 C 48 6 C 1.3705333 48 6 C 49 6 C 1.4029861 49 6 C 50 6 C 1.3680638 46 6 C 51 6 C 1.4226237 50 6 C 51 6 C 1.4097599 8 42 Mo 52 7 N 2.1332704 (max) 51 6 C 52 7 N 1.3519014 52 7 N 53 6 C 1.3459228 53 6 C 54 6 C 1.4049766 54 6 C 55 8 O 1.2031427 25 6 C 57 1 H 1.0766113 26 6 C 58 1 H 1.0795244 27 6 C 59 1 H 1.0796383 28 6 C 60 1 H 1.0811557 31 6 C 61 1 H 1.0836876 36 6 C 62 1 H 1.0760905 37 6 C 63 1 H 1.0774220 38 6 C 64 1 H 1.0783167 39 6 C 65 1 H 1.0762943 42 6 C 66 1 H 1.0815453 47 6 C 67 1 H 1.0768916 48 6 C 68 1 H 1.0792259 49 6 C 69 1 H 1.0790675 50 6 C 70 1 H 1.0788797 53 6 C 71 1 H 1.0781670 72 7 N 73 7 N 1.4307805 73 7 N 74 1 H 1.0436263 73 7 N 75 1 H 1.0643753 73 7 N 76 1 H 1.0426992 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0855045 1.0972051 1.0760905 6 C 6 C 23 1.4213276 1.5327997 1.3484432 1 H 7 N 3 1.0502336 1.0643753 1.0426992 6 C 7 N 15 1.4029000 1.4817528 1.3448263 7 N 7 N 1 1.4307805 1.4307805 1.4307805 6 C 8 O 3 1.2072805 1.2115828 1.2031427 7 N 42 Mo 6 2.0124027 2.1332704 1.9452820 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 0.00 0.00 0.00 0.00 0.00 eigval : 7.91 19.45 29.21 32.12 42.77 45.59 eigval : 48.72 56.16 64.92 66.97 71.93 75.70 eigval : 80.14 90.96 105.77 120.74 122.87 132.11 eigval : 142.24 148.48 154.65 159.29 166.99 174.11 eigval : 176.74 186.28 197.77 205.37 209.22 213.62 eigval : 217.87 228.68 230.00 239.76 261.51 269.23 eigval : 278.38 297.18 303.37 312.85 319.79 320.91 eigval : 336.21 354.49 367.83 371.52 378.52 389.61 eigval : 402.47 406.50 408.64 416.14 424.64 439.95 eigval : 444.00 460.20 472.01 473.86 477.81 492.41 eigval : 493.63 496.32 502.31 509.08 513.08 518.93 eigval : 527.67 537.91 545.80 551.58 557.06 564.39 eigval : 566.90 576.73 592.52 593.54 599.88 617.66 eigval : 650.02 660.11 677.57 682.50 687.69 704.38 eigval : 713.43 717.99 733.05 745.94 749.77 764.20 eigval : 765.71 776.74 784.28 802.05 822.93 828.36 eigval : 840.30 841.17 843.42 852.06 860.02 868.86 eigval : 872.81 882.95 890.17 891.84 909.43 911.06 eigval : 917.77 926.34 929.86 940.95 967.88 993.73 eigval : 996.16 1015.58 1027.88 1038.44 1047.37 1049.87 eigval : 1056.75 1060.64 1064.78 1076.29 1079.02 1080.93 eigval : 1084.02 1102.42 1103.72 1107.28 1118.01 1128.92 eigval : 1133.26 1145.21 1156.98 1157.59 1171.42 1174.54 eigval : 1180.15 1180.90 1186.27 1193.24 1196.25 1200.61 eigval : 1205.60 1214.59 1216.68 1226.65 1237.20 1238.89 eigval : 1252.32 1257.49 1278.42 1296.74 1300.90 1303.85 eigval : 1304.90 1313.06 1314.24 1318.26 1319.69 1335.01 eigval : 1337.33 1344.59 1352.58 1356.73 1368.10 1372.97 eigval : 1378.81 1384.46 1386.36 1397.73 1410.95 1416.45 eigval : 1418.27 1437.08 1442.18 1445.49 1451.66 1452.67 eigval : 1459.95 1469.81 1481.66 1527.71 1530.33 1531.15 eigval : 1574.35 1580.44 1613.73 1664.17 1696.82 1720.09 eigval : 2681.33 2903.98 2915.73 2922.36 2929.76 2936.00 eigval : 2948.36 2959.67 2965.17 2980.11 2988.04 3000.06 eigval : 3004.35 3028.51 3033.65 3040.37 3053.27 3068.04 eigval : 3087.21 3090.53 3096.14 3096.68 3097.50 3104.92 eigval : 3108.35 3117.85 3119.82 3123.12 3128.87 3131.11 reduced masses (amu) 1: 24.84 2: 25.15 3: 21.19 4: 19.64 5: 20.20 6: 19.73 7: 19.89 8: 21.51 9: 25.57 10: 18.45 11: 18.30 12: 17.86 13: 24.18 14: 26.92 15: 21.51 16: 22.82 17: 19.30 18: 19.33 19: 19.96 20: 12.38 21: 15.95 22: 12.72 23: 5.07 24: 13.67 25: 15.70 26: 15.87 27: 14.94 28: 18.16 29: 14.31 30: 14.52 31: 16.25 32: 13.69 33: 13.08 34: 11.42 35: 12.99 36: 11.55 37: 13.01 38: 19.97 39: 18.60 40: 27.86 41: 20.46 42: 35.55 43: 16.54 44: 22.48 45: 27.31 46: 16.87 47: 28.44 48: 23.71 49: 21.27 50: 15.48 51: 16.02 52: 16.16 53: 15.20 54: 14.25 55: 21.03 56: 22.29 57: 22.19 58: 16.03 59: 13.45 60: 15.65 61: 12.09 62: 12.83 63: 12.31 64: 11.81 65: 11.36 66: 13.67 67: 11.56 68: 12.15 69: 11.94 70: 12.40 71: 11.07 72: 12.54 73: 12.11 74: 12.57 75: 12.29 76: 12.45 77: 11.81 78: 11.74 79: 12.63 80: 11.73 81: 11.74 82: 12.49 83: 11.92 84: 11.28 85: 10.83 86: 8.39 87: 11.15 88: 11.24 89: 10.87 90: 8.47 91: 7.40 92: 10.31 93: 5.08 94: 8.52 95: 9.51 96: 4.66 97: 5.27 98: 10.16 99: 8.04 100: 7.85 101: 9.25 102: 9.14 103: 10.64 104: 7.55 105: 10.96 106: 3.65 107: 4.38 108: 5.07 109: 7.01 110: 10.79 111: 4.18 112: 9.89 113: 3.89 114: 3.89 115: 3.54 116: 3.26 117: 3.45 118: 8.99 119: 12.70 120: 8.55 121: 9.77 122: 9.59 123: 7.19 124: 8.04 125: 6.54 126: 7.10 127: 7.63 128: 8.10 129: 9.73 130: 10.24 131: 7.43 132: 6.98 133: 8.44 134: 11.01 135: 9.65 136: 8.64 137: 7.76 138: 8.37 139: 7.27 140: 7.23 141: 6.16 142: 4.65 143: 2.96 144: 4.16 145: 2.37 146: 3.07 147: 3.02 148: 3.64 149: 3.96 150: 4.19 151: 4.72 152: 6.77 153: 4.71 154: 8.27 155: 5.13 156: 5.23 157: 5.36 158: 8.73 159: 8.49 160: 4.41 161: 7.39 162: 6.24 163: 7.03 164: 5.90 165: 4.44 166: 7.86 167: 7.36 168: 3.84 169: 5.81 170: 7.65 171: 9.29 172: 9.74 173: 4.17 174: 11.70 175: 10.12 176: 10.12 177: 10.36 178: 2.21 179: 8.42 180: 1.83 181: 8.79 182: 6.71 183: 5.18 184: 4.41 185: 7.77 186: 4.35 187: 1.86 188: 1.90 189: 1.92 190: 11.73 191: 11.54 192: 11.57 193: 11.29 194: 11.31 195: 11.37 196: 13.31 197: 13.27 198: 13.21 199: 1.78 200: 1.76 201: 1.94 202: 1.84 203: 1.53 204: 1.75 205: 1.79 206: 1.58 207: 1.80 208: 1.72 209: 1.76 210: 1.75 211: 1.71 212: 1.94 213: 1.77 214: 1.79 215: 1.55 216: 1.80 217: 1.81 218: 1.77 219: 1.82 220: 1.87 221: 1.80 222: 1.90 223: 1.80 224: 1.82 225: 1.86 226: 1.86 227: 1.86 228: 1.90 IR intensities (km·mol⁻¹) 1: 5.70 2: 2.82 3: 1.60 4: 11.61 5: 13.73 6: 7.33 7: 29.16 8: 2.57 9: 10.57 10: 1.38 11: 0.78 12: 9.21 13: 19.11 14: 14.79 15: 6.32 16: 17.79 17: 2.31 18: 12.62 19: 2.45 20: 6.82 21: 5.18 22: 65.74 23: 27.36 24: 10.67 25: 3.51 26: 5.83 27: 15.67 28: 43.32 29: 7.37 30: 1.69 31: 8.65 32: 12.19 33: 32.55 34: 19.77 35: 12.75 36: 23.60 37: 10.28 38: 9.86 39: 13.61 40: 5.90 41: 9.52 42: 11.67 43: 67.86 44: 17.89 45: 24.52 46: 7.40 47: 7.27 48: 7.70 49: 7.66 50: 19.00 51: 37.30 52: 6.85 53: 0.20 54: 6.71 55: 33.34 56: 7.57 57: 38.71 58: 47.90 59: 27.08 60: 8.34 61: 52.54 62: 42.99 63:251.77 64: 13.33 65: 34.68 66: 51.11 67: 31.81 68: 4.70 69: 34.13 70:130.94 71: 11.25 72: 50.32 73: 86.72 74: 14.58 75:103.94 76: 32.19 77: 1.00 78: 11.11 79: 44.45 80: 69.73 81:106.73 82: 92.30 83:109.88 84:163.34 85: 10.18 86:294.53 87:124.81 88: 62.80 89: 31.24 90: 94.55 91:147.53 92:194.80 93:150.32 94: 36.00 95: 17.50 96: 28.34 97: 48.01 98:256.54 99:107.17 100: 29.82 101:148.90 102: 34.68 103: 39.30 104: 11.56 105: 99.30 106: 6.97 107: 19.86 108: 3.42 109: 32.51 110: 57.65 111: 19.27 112: 4.72 113: 32.43 114: 4.54 115: 3.06 116: 15.48 117: 3.54 118: 46.60 119: 28.24 120: 7.20 121: 8.97 122: 12.49 123: 21.84 124: 40.22 125:110.04 126: 10.47 127: 28.81 128:192.84 129:239.55 130:112.28 131: 75.76 132: 52.82 133: 45.40 134:142.92 135: 27.66 136: 34.02 137: 14.96 138:185.76 139: 36.58 140:326.99 141: 26.27 142: 53.95 143: 35.67 144: 71.01 145: 6.38 146:120.72 147: 12.39 148: 84.55 149: 15.32 150: 29.60 151: 8.36 152: 95.96 153: 25.66 154:155.20 155: 18.60 156: 3.08 157:196.47 158: 80.27 159: 50.35 160:126.24 161: 47.30 162: 6.40 163:181.52 164: 6.73 165: 28.79 166:138.41 167: 18.73 168: 12.09 169:567.70 170:309.48 171:590.01 172:586.71 173: 42.63 174:121.66 175:280.71 176:123.82 177: 94.49 178: 62.72 179: 0.91 180: 95.89 181: 76.53 182: 35.84 183: 2.77 184: 20.51 185: 7.78 186: 8.45 187: 80.25 188: 53.17 189:130.66 190: 3.22 191: 17.71 192: 34.11 193: 2.67 194: 33.25 195: 5.36 196:****** 197:****** 198:357.73 199:233.91 200: 29.73 201:121.36 202: 0.53 203: 49.68 204:221.59 205:294.68 206: 60.94 207: 4.54 208: 53.76 209: 31.80 210:152.28 211: 40.80 212:240.48 213: 72.63 214: 17.97 215:186.61 216: 16.70 217: 33.93 218: 3.85 219: 47.51 220:136.61 221: 4.21 222:232.17 223: 3.35 224: 14.18 225: 37.84 226: 30.87 227: 1.85 228: 8.67 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 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 222 : : # 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 7.91 -2.52742 ( 0.06%) -1.60272 ( 99.94%) -1.60330 2 19.45 -1.99453 ( 2.24%) -1.33624 ( 97.76%) -1.35097 3 29.21 -1.75392 ( 10.43%) -1.21581 ( 89.57%) -1.27192 4 32.12 -1.69765 ( 14.55%) -1.18762 ( 85.45%) -1.26185 5 42.77 -1.52839 ( 34.88%) -1.10277 ( 65.12%) -1.25123 6 45.59 -1.49080 ( 40.86%) -1.08391 ( 59.14%) -1.25018 7 48.72 -1.45164 ( 47.40%) -1.06424 ( 52.60%) -1.24787 8 56.16 -1.36787 ( 61.41%) -1.02214 ( 38.59%) -1.23445 9 64.92 -1.28257 ( 73.97%) -0.97918 ( 26.03%) -1.20360 10 66.97 -1.26430 ( 76.29%) -0.96997 ( 23.71%) -1.19453 11 71.93 -1.22237 ( 81.07%) -0.94881 ( 18.93%) -1.17059 12 75.70 -1.19239 ( 84.01%) -0.93366 ( 15.99%) -1.15103 13 80.14 -1.15904 ( 86.84%) -0.91679 ( 13.16%) -1.12716 14 90.96 -1.08506 ( 91.63%) -0.87928 ( 8.37%) -1.06785 15 105.77 -0.99734 ( 95.24%) -0.83459 ( 4.76%) -0.98960 16 120.74 -0.92083 ( 97.14%) -0.79537 ( 2.86%) -0.91725 17 122.87 -0.91078 ( 97.33%) -0.79020 ( 2.67%) -0.90756 18 132.11 -0.86914 ( 97.99%) -0.76872 ( 2.01%) -0.86712 19 142.24 -0.82692 ( 98.50%) -0.74682 ( 1.50%) -0.82572 20 148.48 -0.80252 ( 98.73%) -0.73411 ( 1.27%) -0.80165 21 154.65 -0.77943 ( 98.92%) -0.72205 ( 1.08%) -0.77881 22 159.29 -0.76271 ( 99.04%) -0.71328 ( 0.96%) -0.76224 23 166.99 -0.73616 ( 99.20%) -0.69930 ( 0.80%) -0.73586 24 174.11 -0.71278 ( 99.32%) -0.68694 ( 0.68%) -0.71260 25 176.74 -0.70439 ( 99.36%) -0.68249 ( 0.64%) -0.70425 26 186.28 -0.67517 ( 99.48%) -0.66692 ( 0.52%) -0.67513 27 197.77 -0.64214 ( 99.59%) -0.64919 ( 0.41%) -0.64217 28 205.37 -0.62147 ( 99.65%) -0.63801 ( 0.35%) -0.62153 29 209.22 -0.61135 ( 99.67%) -0.63252 ( 0.33%) -0.61142 30 213.62 -0.60002 ( 99.70%) -0.62635 ( 0.30%) -0.60010 31 217.87 -0.58937 ( 99.72%) -0.62052 ( 0.28%) -0.58945 32 228.68 -0.56328 ( 99.77%) -0.60616 ( 0.23%) -0.56338 33 230.00 -0.56021 ( 99.78%) -0.60446 ( 0.22%) -0.56030 34 239.76 -0.53805 ( 99.81%) -0.59215 ( 0.19%) -0.53815 35 261.51 -0.49244 ( 99.87%) -0.56643 ( 0.13%) -0.49254 36 269.23 -0.47738 ( 99.88%) -0.55781 ( 0.12%) -0.47747 37 278.38 -0.46022 ( 99.90%) -0.54791 ( 0.10%) -0.46031 38 297.18 -0.42717 ( 99.92%) -0.52855 ( 0.08%) -0.42725 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.172E+19 24966.280 154.443 154.934 ROT 0.432E+08 888.752 2.981 37.920 INT 0.741E+26 25855.033 157.424 192.854 TR 0.205E+29 1481.254 4.968 45.770 TOT 27336.2866 162.3921 238.6237 998.4016 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.435631E-01 0.600192E+00 0.113378E+00 0.486815E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -133.084348615894 Eh :: ::.................................................:: :: total energy -133.571163235313 Eh :: :: zero point energy 0.556629300175 Eh :: :: G(RRHO) w/o ZPVE -0.069814680755 Eh :: :: G(RRHO) contrib. 0.486814619419 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -133.571163235313 Eh | | TOTAL ENTHALPY -132.970970789510 Eh | | TOTAL FREE ENERGY -133.084348615894 Eh | | GRADIENT NORM 0.000513696877 Eh/α | | HOMO-LUMO GAP 0.367901572031 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:37:06.502 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 22.018 sec * cpu-time: 0 d, 0 h, 4 min, 20.008 sec * ratio c/w: 11.809 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.378 sec * cpu-time: 0 d, 0 h, 0 min, 4.466 sec * ratio c/w: 11.815 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.487 sec * cpu-time: 0 d, 0 h, 1 min, 17.774 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 14.897 sec * cpu-time: 0 d, 0 h, 2 min, 55.477 sec * ratio c/w: 11.779 speedup