----------------------------------------------------------- | ===================== | | 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 12:33:59.323 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node314 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111112111111111111111 1111 # atoms in fragment 1/2: 75 1 fragment masses (1/2) : 899.28 1.01 CMA distance (Bohr) : 11.069 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 -132.3142633 -0.132314E+03 0.705E+00 0.18 0.0 T 2 -131.3898949 0.924368E+00 0.768E+00 0.02 1.0 T 3 -133.6379841 -0.224809E+01 0.376E+00 0.35 1.0 T 4 -133.6072660 0.307181E-01 0.237E+00 0.20 1.0 T 5 -133.6610183 -0.537523E-01 0.222E+00 0.23 1.0 T 6 -133.6818767 -0.208584E-01 0.951E-01 0.13 1.0 T 7 -133.6991319 -0.172552E-01 0.457E-01 0.17 1.0 T 8 -133.7047378 -0.560597E-02 0.221E-01 0.19 1.0 T 9 -133.7046205 0.117336E-03 0.251E-01 0.17 1.0 T 10 -133.7050974 -0.476929E-03 0.197E-01 0.19 1.0 T 11 -133.7053106 -0.213138E-03 0.978E-02 0.17 1.0 T 12 -133.7053154 -0.482247E-05 0.773E-02 0.17 1.0 T 13 -133.7054129 -0.975449E-04 0.638E-02 0.18 1.0 T 14 -133.7054103 0.265337E-05 0.404E-02 0.17 1.0 T 15 -133.7054429 -0.326185E-04 0.834E-03 0.17 1.4 T 16 -133.7054440 -0.106038E-05 0.484E-03 0.17 2.4 T 17 -133.7054440 -0.603839E-08 0.558E-03 0.17 2.1 T 18 -133.7054443 -0.365703E-06 0.258E-03 0.17 4.5 T 19 -133.7054444 -0.527903E-07 0.151E-03 0.17 7.6 T 20 -133.7054444 -0.108328E-07 0.103E-03 0.17 11.1 T 21 -133.7054444 -0.123067E-07 0.527E-04 0.17 21.7 T 22 -133.7054444 -0.209948E-08 0.226E-04 0.17 50.7 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8706672 -23.6921 ... ... ... ... 114 2.0000 -0.4373105 -11.8998 115 2.0000 -0.4352907 -11.8449 116 2.0000 -0.4302047 -11.7065 117 2.0000 -0.4296817 -11.6922 118 2.0000 -0.4237670 -11.5313 119 2.0000 -0.4219200 -11.4810 120 0.9661 -0.3742808 -10.1847 (HOMO) 121 0.0339 -0.3679154 -10.0115 (LUMO) 122 0.0000 -0.3586058 -9.7582 123 -0.3254731 -8.8566 124 -0.3191312 -8.6840 125 -0.3143705 -8.5545 ... ... ... 234 1.3977248 38.0340 ------------------------------------------------------------- HL-Gap 0.0063654 Eh 0.1732 eV Fermi-level -0.3845679 Eh -10.4646 eV SCC (total) 0 d, 0 h, 0 min, 0.254 sec SCC setup ... 0 min, 0.003 sec ( 1.076%) Dispersion ... 0 min, 0.002 sec ( 0.790%) classical contributions ... 0 min, 0.000 sec ( 0.103%) integral evaluation ... 0 min, 0.009 sec ( 3.648%) iterations ... 0 min, 0.210 sec ( 82.636%) molecular gradient ... 0 min, 0.028 sec ( 11.214%) printout ... 0 min, 0.001 sec ( 0.512%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.138091510751 Eh :: :: total w/o Gsasa/hb -132.091548681820 Eh :: :: gradient norm 0.090301968187 Eh/a0 :: :: HOMO-LUMO gap 0.173211448550 eV :: ::.................................................:: :: SCC energy -133.705444412060 Eh :: :: -> isotropic ES 0.268566415195 Eh :: :: -> anisotropic ES -0.011716517512 Eh :: :: -> anisotropic XC 0.069986609552 Eh :: :: -> dispersion -0.111798582896 Eh :: :: -> Gsolv -0.101250956627 Eh :: :: -> Gelec -0.054708127697 Eh :: :: -> Gsasa -0.051066708802 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.562771262841 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000002 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 9.9496489795577511E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010061 0.010176 0.010220 0.010407 0.010605 0.010624 0.010771 0.011044 0.011233 0.011364 0.011471 Highest eigenvalues 2.010471 2.072061 2.073954 2.188916 2.207288 2.221857 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.7054444 -0.133705E+03 0.108E-04 0.17 0.0 T 2 -133.7054444 0.649948E-09 0.274E-04 0.17 41.8 T 3 -133.7054444 -0.875644E-09 0.525E-05 0.17 218.7 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.028 sec * total energy : -132.1380915 Eh change -0.7962626E-09 Eh gradient norm : 0.0903020 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3604401 α lambda -0.1926102E-01 maximum displ.: 0.1333543 α in ANC's #58, #55, #57, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.7867567 -0.133787E+03 0.594E-01 0.14 0.0 T 2 -133.7750014 0.117553E-01 0.185E+00 0.25 1.0 T 3 -133.7884853 -0.134839E-01 0.350E-01 0.19 1.0 T 4 -133.7894532 -0.967954E-03 0.115E-01 0.16 1.0 T 5 -133.7889470 0.506209E-03 0.253E-01 0.15 1.0 T 6 -133.7895050 -0.557994E-03 0.596E-02 0.16 1.0 T 7 -133.7895152 -0.101609E-04 0.377E-02 0.16 1.0 T 8 -133.7895276 -0.123930E-04 0.116E-02 0.16 1.0 T 9 -133.7895271 0.501611E-06 0.117E-02 0.16 1.0 T 10 -133.7895288 -0.177732E-05 0.485E-03 0.16 2.4 T 11 -133.7895289 -0.819028E-07 0.371E-03 0.16 3.1 T 12 -133.7895290 -0.442097E-07 0.350E-03 0.16 3.3 T 13 -133.7895290 -0.584672E-08 0.221E-03 0.16 5.2 T 14 -133.7895290 -0.836158E-07 0.157E-03 0.16 7.3 T 15 -133.7895291 -0.354888E-07 0.760E-04 0.16 15.1 T 16 -133.7895291 -0.456922E-08 0.221E-04 0.16 52.0 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.028 sec * total energy : -132.1517690 Eh change -0.1367753E-01 Eh gradient norm : 0.0443038 Eh/α predicted -0.1088180E-01 ( -20.44%) displ. norm : 0.3911614 α lambda -0.8685233E-02 maximum displ.: 0.1285510 α in ANC's #58, #43, #26, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.8334303 -0.133833E+03 0.878E-01 0.24 0.0 T 2 -133.8099968 0.234335E-01 0.255E+00 0.36 1.0 T 3 -133.8379919 -0.279951E-01 0.439E-01 0.25 1.0 T 4 -133.8393223 -0.133041E-02 0.150E-01 0.23 1.0 T 5 -133.8393428 -0.205085E-04 0.139E-01 0.22 1.0 T 6 -133.8395058 -0.162954E-03 0.514E-02 0.22 1.0 T 7 -133.8395160 -0.102053E-04 0.260E-02 0.22 1.0 T 8 -133.8395211 -0.506911E-05 0.196E-02 0.23 1.0 T 9 -133.8395240 -0.295191E-05 0.695E-03 0.22 1.7 T 10 -133.8395242 -0.180624E-06 0.381E-03 0.22 3.0 T 11 -133.8395243 -0.739152E-07 0.284E-03 0.22 4.0 T 12 -133.8395242 0.361681E-07 0.343E-03 0.22 3.3 T 13 -133.8395244 -0.178143E-06 0.161E-03 0.22 7.1 T 14 -133.8395244 -0.210399E-07 0.815E-04 0.22 14.1 T 15 -133.8395244 -0.155921E-09 0.842E-04 0.22 13.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.028 sec * total energy : -132.1575504 Eh change -0.5781336E-02 Eh gradient norm : 0.0297329 Eh/α predicted -0.5007068E-02 ( -13.39%) displ. norm : 0.3480436 α lambda -0.3712759E-02 maximum displ.: 0.1129428 α in ANC's #58, #43, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.8486286 -0.133849E+03 0.574E-01 0.34 0.0 T 2 -133.8397917 0.883693E-02 0.156E+00 0.42 1.0 T 3 -133.8511602 -0.113685E-01 0.201E-01 0.38 1.0 T 4 -133.8515466 -0.386414E-03 0.635E-02 0.36 1.0 T 5 -133.8514833 0.633026E-04 0.834E-02 0.36 1.0 T 6 -133.8515554 -0.720556E-04 0.264E-02 0.36 1.0 T 7 -133.8515583 -0.286343E-05 0.176E-02 0.36 1.0 T 8 -133.8515601 -0.187091E-05 0.833E-03 0.36 1.4 T 9 -133.8515605 -0.400067E-06 0.532E-03 0.36 2.2 T 10 -133.8515607 -0.198044E-06 0.321E-03 0.36 3.6 T 11 -133.8515608 -0.589636E-07 0.219E-03 0.36 5.2 T 12 -133.8515608 0.223489E-07 0.193E-03 0.36 6.0 T 13 -133.8515609 -0.109280E-06 0.107E-03 0.36 10.7 T 14 -133.8515609 -0.120180E-07 0.543E-04 0.36 21.1 T 15 -133.8515609 -0.683087E-09 0.404E-04 0.36 28.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.028 sec * total energy : -132.1600288 Eh change -0.2478380E-02 Eh gradient norm : 0.0265517 Eh/α predicted -0.2081325E-02 ( -16.02%) displ. norm : 0.2676674 α lambda -0.2013654E-02 maximum displ.: 0.0821288 α in ANC's #14, #25, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.8465077 -0.133847E+03 0.273E-01 0.33 0.0 T 2 -133.8448238 0.168384E-02 0.642E-01 0.34 1.0 T 3 -133.8474024 -0.257856E-02 0.115E-01 0.33 1.0 T 4 -133.8475180 -0.115584E-03 0.519E-02 0.33 1.0 T 5 -133.8474798 0.382210E-04 0.635E-02 0.32 1.0 T 6 -133.8475239 -0.441171E-04 0.167E-02 0.32 1.0 T 7 -133.8475253 -0.138565E-05 0.121E-02 0.33 1.0 T 8 -133.8475261 -0.890311E-06 0.506E-03 0.33 2.3 T 9 -133.8475262 -0.581254E-07 0.350E-03 0.33 3.3 T 10 -133.8475264 -0.155684E-06 0.197E-03 0.33 5.8 T 11 -133.8475264 -0.438544E-07 0.161E-03 0.33 7.1 T 12 -133.8475264 -0.354425E-07 0.113E-03 0.33 10.1 T 13 -133.8475264 -0.699794E-08 0.755E-04 0.33 15.2 T 14 -133.8475265 -0.973697E-08 0.321E-04 0.33 35.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -132.1613319 Eh change -0.1303192E-02 Eh gradient norm : 0.0135442 Eh/α predicted -0.1079177E-02 ( -17.19%) displ. norm : 0.2240324 α lambda -0.8568092E-03 maximum displ.: 0.0884886 α in ANC's #14, #10, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.8393932 -0.133839E+03 0.140E-01 0.32 0.0 T 2 -133.8387705 0.622724E-03 0.247E-01 0.28 1.0 T 3 -133.8397150 -0.944524E-03 0.580E-02 0.30 1.0 T 4 -133.8397258 -0.108304E-04 0.340E-02 0.30 1.0 T 5 -133.8397187 0.710326E-05 0.259E-02 0.30 1.0 T 6 -133.8397287 -0.998056E-05 0.619E-03 0.30 1.9 T 7 -133.8397288 -0.964503E-07 0.405E-03 0.30 2.8 T 8 -133.8397289 -0.968123E-07 0.242E-03 0.30 4.7 T 9 -133.8397290 -0.672285E-07 0.267E-03 0.30 4.3 T 10 -133.8397291 -0.101096E-06 0.112E-03 0.30 10.3 T 11 -133.8397291 -0.492247E-08 0.851E-04 0.30 13.5 T 12 -133.8397291 -0.426195E-08 0.544E-04 0.30 21.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -132.1619205 Eh change -0.5885249E-03 Eh gradient norm : 0.0071795 Eh/α predicted -0.4499110E-03 ( -23.55%) displ. norm : 0.2615685 α lambda -0.5394447E-03 maximum displ.: 0.1113876 α in ANC's #14, #10, #4, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.8354317 -0.133835E+03 0.120E-01 0.30 0.0 T 2 -133.8349384 0.493229E-03 0.186E-01 0.25 1.0 T 3 -133.8356398 -0.701345E-03 0.481E-02 0.28 1.0 T 4 -133.8356470 -0.723248E-05 0.454E-02 0.27 1.0 T 5 -133.8356516 -0.454571E-05 0.230E-02 0.27 1.0 T 6 -133.8356594 -0.786027E-05 0.632E-03 0.27 1.8 T 7 -133.8356595 -0.118966E-06 0.526E-03 0.27 2.2 T 8 -133.8356601 -0.586815E-06 0.271E-03 0.27 4.2 T 9 -133.8356602 -0.272050E-07 0.146E-03 0.27 7.8 T 10 -133.8356602 -0.315744E-07 0.834E-04 0.27 13.7 T 11 -133.8356602 -0.463783E-08 0.632E-04 0.27 18.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -132.1623155 Eh change -0.3950327E-03 Eh gradient norm : 0.0076836 Eh/α predicted -0.2881904E-03 ( -27.05%) displ. norm : 0.3588056 α lambda -0.5189278E-03 maximum displ.: 0.1576346 α in ANC's #14, #10, #3, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.8342161 -0.133834E+03 0.155E-01 0.28 0.0 T 2 -133.8335587 0.657366E-03 0.226E-01 0.22 1.0 T 3 -133.8344617 -0.902989E-03 0.599E-02 0.26 1.0 T 4 -133.8344522 0.954887E-05 0.755E-02 0.24 1.0 T 5 -133.8345092 -0.569685E-04 0.266E-02 0.25 1.0 T 6 -133.8345147 -0.555180E-05 0.851E-03 0.24 1.3 T 7 -133.8345152 -0.466138E-06 0.645E-03 0.25 1.8 T 8 -133.8345160 -0.776059E-06 0.315E-03 0.25 3.6 T 9 -133.8345160 -0.299137E-07 0.165E-03 0.25 6.9 T 10 -133.8345160 -0.243745E-07 0.113E-03 0.25 10.1 T 11 -133.8345160 -0.592911E-08 0.846E-04 0.25 13.6 T 12 -133.8345160 -0.718748E-08 0.480E-04 0.25 23.9 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.028 sec * total energy : -132.1627192 Eh change -0.4036683E-03 Eh gradient norm : 0.0086969 Eh/α predicted -0.2928738E-03 ( -27.45%) displ. norm : 0.4736576 α lambda -0.5947358E-03 maximum displ.: 0.2072426 α in ANC's #14, #10, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.8353987 -0.133835E+03 0.192E-01 0.25 0.0 T 2 -133.8344677 0.931052E-03 0.277E-01 0.19 1.0 T 3 -133.8356787 -0.121101E-02 0.761E-02 0.23 1.0 T 4 -133.8355763 0.102357E-03 0.124E-01 0.20 1.0 T 5 -133.8357531 -0.176846E-03 0.326E-02 0.21 1.0 T 6 -133.8357823 -0.291128E-04 0.112E-02 0.21 1.0 T 7 -133.8357831 -0.887905E-06 0.703E-03 0.22 1.6 T 8 -133.8357839 -0.765111E-06 0.377E-03 0.22 3.0 T 9 -133.8357840 -0.682490E-07 0.190E-03 0.22 6.0 T 10 -133.8357840 -0.156112E-07 0.139E-03 0.22 8.2 T 11 -133.8357840 -0.400806E-08 0.111E-03 0.22 10.3 T 12 -133.8357840 -0.159061E-07 0.630E-04 0.22 18.2 T 13 -133.8357840 -0.102147E-07 0.524E-04 0.22 21.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.028 sec * total energy : -132.1631943 Eh change -0.4751457E-03 Eh gradient norm : 0.0087111 Eh/α predicted -0.3640840E-03 ( -23.37%) displ. norm : 0.5380935 α lambda -0.6544928E-03 maximum displ.: 0.2238422 α in ANC's #14, #3, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.8379584 -0.133838E+03 0.228E-01 0.21 0.0 T 2 -133.8366411 0.131726E-02 0.343E-01 0.15 1.0 T 3 -133.8382237 -0.158254E-02 0.990E-02 0.21 1.0 T 4 -133.8382354 -0.116625E-04 0.136E-01 0.16 1.0 T 5 -133.8383147 -0.793162E-04 0.540E-02 0.17 1.0 T 6 -133.8384216 -0.106958E-03 0.143E-02 0.18 1.0 T 7 -133.8384226 -0.963575E-06 0.616E-03 0.18 1.9 T 8 -133.8384235 -0.896786E-06 0.340E-03 0.18 3.4 T 9 -133.8384235 -0.122384E-07 0.299E-03 0.18 3.8 T 10 -133.8384236 -0.735537E-07 0.187E-03 0.18 6.1 T 11 -133.8384236 -0.178983E-07 0.141E-03 0.18 8.2 T 12 -133.8384236 -0.150549E-07 0.744E-04 0.18 15.4 T 13 -133.8384236 -0.728446E-08 0.454E-04 0.18 25.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.028 sec * total energy : -132.1637421 Eh change -0.5477624E-03 Eh gradient norm : 0.0081836 Eh/α predicted -0.4220030E-03 ( -22.96%) displ. norm : 0.6170079 α lambda -0.8014769E-03 maximum displ.: 0.2297540 α in ANC's #14, #3, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.8418579 -0.133842E+03 0.276E-01 0.18 0.0 T 2 -133.8400495 0.180837E-02 0.440E-01 0.11 1.0 T 3 -133.8420687 -0.201917E-02 0.125E-01 0.19 1.0 T 4 -133.8422415 -0.172800E-03 0.142E-01 0.13 1.0 T 5 -133.8421540 0.874613E-04 0.838E-02 0.13 1.0 T 6 -133.8424369 -0.282932E-03 0.213E-02 0.15 1.0 T 7 -133.8424382 -0.122989E-05 0.991E-03 0.15 1.2 T 8 -133.8424401 -0.189074E-05 0.723E-03 0.15 1.6 T 9 -133.8424406 -0.580986E-06 0.332E-03 0.15 3.5 T 10 -133.8424407 -0.738379E-07 0.233E-03 0.15 4.9 T 11 -133.8424407 -0.298987E-07 0.165E-03 0.15 7.0 T 12 -133.8424407 -0.599272E-09 0.126E-03 0.15 9.1 T 13 -133.8424407 0.128068E-08 0.918E-04 0.15 12.5 T 14 -133.8424408 -0.317195E-07 0.455E-04 0.15 25.2 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.028 sec * total energy : -132.1644408 Eh change -0.6987301E-03 Eh gradient norm : 0.0103528 Eh/α predicted -0.5533126E-03 ( -20.81%) displ. norm : 0.7265461 α lambda -0.1046347E-02 maximum displ.: 0.2722260 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.8448428 -0.133845E+03 0.355E-01 0.16 0.0 T 2 -133.8441559 0.686922E-03 0.573E-01 0.12 1.0 T 3 -133.8455068 -0.135091E-02 0.109E-01 0.14 1.0 T 4 -133.8453644 0.142412E-03 0.904E-02 0.12 1.0 T 5 -133.8451420 0.222420E-03 0.133E-01 0.17 1.0 T 6 -133.8455530 -0.411020E-03 0.340E-02 0.13 1.0 T 7 -133.8455724 -0.193725E-04 0.136E-02 0.14 1.0 T 8 -133.8455777 -0.530983E-05 0.559E-03 0.14 2.1 T 9 -133.8455779 -0.172139E-06 0.387E-03 0.14 3.0 T 10 -133.8455780 -0.101099E-06 0.253E-03 0.14 4.5 T 11 -133.8455780 -0.895329E-08 0.197E-03 0.14 5.8 T 12 -133.8455780 -0.514947E-07 0.144E-03 0.14 7.9 T 13 -133.8455780 -0.220763E-07 0.131E-03 0.14 8.7 T 14 -133.8455781 -0.276581E-07 0.671E-04 0.14 17.1 T 15 -133.8455781 -0.694592E-08 0.398E-04 0.14 28.8 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.028 sec * total energy : -132.1654547 Eh change -0.1013881E-02 Eh gradient norm : 0.0163247 Eh/α predicted -0.7993425E-03 ( -21.16%) displ. norm : 0.8107114 α lambda -0.1669658E-02 maximum displ.: 0.3383250 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.8522365 -0.133852E+03 0.341E-01 0.16 0.0 T 2 -133.8484567 0.377975E-02 0.652E-01 0.32 1.0 T 3 -133.8535024 -0.504569E-02 0.130E-01 0.19 1.0 T 4 -133.8529889 0.513487E-03 0.151E-01 0.15 1.0 T 5 -133.8534553 -0.466380E-03 0.137E-01 0.20 1.0 T 6 -133.8536397 -0.184388E-03 0.586E-02 0.17 1.0 T 7 -133.8537437 -0.103981E-03 0.243E-02 0.18 1.0 T 8 -133.8537598 -0.161503E-04 0.163E-02 0.18 1.0 T 9 -133.8537661 -0.625637E-05 0.407E-03 0.17 2.8 T 10 -133.8537662 -0.179791E-06 0.315E-03 0.17 3.6 T 11 -133.8537664 -0.154913E-06 0.215E-03 0.17 5.3 T 12 -133.8537664 -0.135614E-07 0.155E-03 0.17 7.4 T 13 -133.8537665 -0.437036E-07 0.824E-04 0.17 13.9 T 14 -133.8537665 -0.962851E-08 0.646E-04 0.17 17.8 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.028 sec * total energy : -132.1668635 Eh change -0.1408761E-02 Eh gradient norm : 0.0279017 Eh/α predicted -0.1383555E-02 ( -1.79%) displ. norm : 0.7317419 α lambda -0.1562199E-02 maximum displ.: 0.2966301 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.8481350 -0.133848E+03 0.233E-01 0.20 0.0 T 2 -133.8443517 0.378338E-02 0.474E-01 0.34 1.0 T 3 -133.8489080 -0.455633E-02 0.104E-01 0.24 1.0 T 4 -133.8482842 0.623753E-03 0.163E-01 0.20 1.0 T 5 -133.8490449 -0.760605E-03 0.107E-01 0.23 1.0 T 6 -133.8491034 -0.585920E-04 0.167E-02 0.23 1.0 T 7 -133.8490991 0.432238E-05 0.187E-02 0.23 1.0 T 8 -133.8491057 -0.654527E-05 0.843E-03 0.22 1.4 T 9 -133.8491062 -0.563960E-06 0.799E-03 0.23 1.4 T 10 -133.8491085 -0.223646E-05 0.253E-03 0.23 4.5 T 11 -133.8491085 -0.254464E-07 0.206E-03 0.23 5.6 T 12 -133.8491085 -0.613014E-08 0.201E-03 0.23 5.7 T 13 -133.8491086 -0.500404E-07 0.121E-03 0.22 9.5 T 14 -133.8491086 -0.200696E-07 0.480E-04 0.23 23.9 T 15 -133.8491086 -0.526501E-08 0.356E-04 0.23 32.2 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.028 sec * total energy : -132.1681711 Eh change -0.1307649E-02 Eh gradient norm : 0.0379189 Eh/α predicted -0.1199339E-02 ( -8.28%) displ. norm : 0.7165577 α lambda -0.4071203E-02 maximum displ.: 0.2343100 α in ANC's #7, #12, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.8357536 -0.133836E+03 0.964E-01 0.26 0.0 T 2 -133.7691882 0.665654E-01 0.239E+00 0.89 1.0 T 3 -133.8445196 -0.753314E-01 0.727E-01 0.48 1.0 T 4 -133.8599600 -0.154404E-01 0.313E-01 0.28 1.0 T 5 -133.8613662 -0.140622E-02 0.130E-01 0.24 1.0 T 6 -133.8618180 -0.451754E-03 0.852E-02 0.24 1.0 T 7 -133.8618806 -0.625691E-04 0.527E-02 0.24 1.0 T 8 -133.8618832 -0.268379E-05 0.351E-02 0.25 1.0 T 9 -133.8618858 -0.252649E-05 0.361E-02 0.25 1.0 T 10 -133.8619227 -0.369017E-04 0.695E-03 0.25 1.7 T 11 -133.8619231 -0.407038E-06 0.459E-03 0.25 2.5 T 12 -133.8619223 0.784172E-06 0.672E-03 0.25 1.7 T 13 -133.8619233 -0.100818E-05 0.271E-03 0.25 4.2 T 14 -133.8619235 -0.156696E-06 0.101E-03 0.25 11.4 T 15 -133.8619234 0.214789E-07 0.107E-03 0.25 10.8 T 16 -133.8619235 -0.401484E-07 0.556E-04 0.25 20.6 T 17 -133.8619235 0.142877E-07 0.729E-04 0.25 15.7 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.028 sec * total energy : -132.1698891 Eh change -0.1717990E-02 Eh gradient norm : 0.0543126 Eh/α predicted -0.3080813E-02 ( 79.33%) displ. norm : 0.4177603 α lambda -0.6719215E-02 maximum displ.: 0.1335594 α in ANC's #14, #21, #17, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.8436155 -0.133844E+03 0.513E-01 0.22 0.0 T 2 -133.8090035 0.346121E-01 0.152E+00 0.51 1.0 T 3 -133.8467468 -0.377434E-01 0.264E-01 0.24 1.0 T 4 -133.8485470 -0.180015E-02 0.121E-01 0.22 1.0 T 5 -133.8485743 -0.273374E-04 0.104E-01 0.22 1.0 T 6 -133.8487352 -0.160942E-03 0.282E-02 0.23 1.0 T 7 -133.8486230 0.112238E-03 0.586E-02 0.22 1.0 T 8 -133.8487510 -0.127997E-03 0.168E-02 0.23 1.0 T 9 -133.8487540 -0.300524E-05 0.141E-02 0.23 1.0 T 10 -133.8487602 -0.623348E-05 0.394E-03 0.23 2.9 T 11 -133.8487603 -0.628089E-07 0.273E-03 0.22 4.2 T 12 -133.8487601 0.188473E-06 0.328E-03 0.22 3.5 T 13 -133.8487604 -0.261826E-06 0.138E-03 0.23 8.3 T 14 -133.8487604 -0.301440E-07 0.667E-04 0.23 17.2 T 15 -133.8487604 0.190170E-09 0.512E-04 0.23 22.4 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.028 sec * total energy : -132.1738608 Eh change -0.3971682E-02 Eh gradient norm : 0.0580617 Eh/α predicted -0.3945945E-02 ( -0.65%) displ. norm : 0.3835001 α lambda -0.9603449E-02 maximum displ.: 0.0991126 α in ANC's #28, #58, #19, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.8431925 -0.133843E+03 0.156E-01 0.21 0.0 T 2 -133.8339915 0.920095E-02 0.525E-01 0.22 1.0 T 3 -133.8428753 -0.888383E-02 0.146E-01 0.21 1.0 T 4 -133.8429020 -0.266676E-04 0.143E-01 0.22 1.0 T 5 -133.8434547 -0.552666E-03 0.939E-02 0.22 1.0 T 6 -133.8436689 -0.214219E-03 0.326E-02 0.21 1.0 T 7 -133.8437096 -0.407638E-04 0.116E-02 0.21 1.0 T 8 -133.8437105 -0.839301E-06 0.533E-03 0.21 2.2 T 9 -133.8437103 0.176894E-06 0.442E-03 0.21 2.6 T 10 -133.8437105 -0.156887E-06 0.344E-03 0.21 3.3 T 11 -133.8437107 -0.214965E-06 0.248E-03 0.21 4.6 T 12 -133.8437108 -0.843662E-07 0.171E-03 0.21 6.7 T 13 -133.8437108 -0.417860E-07 0.745E-04 0.21 15.4 T 14 -133.8437108 0.154225E-07 0.987E-04 0.21 11.6 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.028 sec * total energy : -132.1789554 Eh change -0.5094670E-02 Eh gradient norm : 0.0500309 Eh/α predicted -0.5507929E-02 ( 8.11%) displ. norm : 0.3819036 α lambda -0.7579528E-02 maximum displ.: 0.1239571 α in ANC's #187, #7, #18, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.8672516 -0.133867E+03 0.277E-01 0.25 0.0 T 2 -133.8644558 0.279581E-02 0.633E-01 0.25 1.0 T 3 -133.8682300 -0.377425E-02 0.796E-02 0.25 1.0 T 4 -133.8678671 0.362868E-03 0.140E-01 0.25 1.0 T 5 -133.8680514 -0.184290E-03 0.120E-01 0.25 1.0 T 6 -133.8682044 -0.152944E-03 0.761E-02 0.25 1.0 T 7 -133.8683295 -0.125169E-03 0.263E-02 0.25 1.0 T 8 -133.8683448 -0.152349E-04 0.888E-03 0.25 1.3 T 9 -133.8683438 0.970202E-06 0.967E-03 0.25 1.2 T 10 -133.8683471 -0.329394E-05 0.307E-03 0.25 3.7 T 11 -133.8683472 -0.922446E-07 0.235E-03 0.25 4.9 T 12 -133.8683473 -0.136497E-06 0.132E-03 0.25 8.7 T 13 -133.8683474 -0.512003E-07 0.738E-04 0.25 15.6 T 14 -133.8683474 -0.248056E-08 0.602E-04 0.25 19.0 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -132.1822352 Eh change -0.3279720E-02 Eh gradient norm : 0.0506723 Eh/α predicted -0.4342506E-02 ( 32.40%) displ. norm : 0.4696902 α lambda -0.7145063E-02 maximum displ.: 0.1684859 α in ANC's #18, #34, #33, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.8767027 -0.133877E+03 0.327E-01 0.23 0.0 T 2 -133.8413973 0.353054E-01 0.123E+00 0.35 1.0 T 3 -133.8788622 -0.374649E-01 0.166E-01 0.23 1.0 T 4 -133.8790129 -0.150723E-03 0.871E-02 0.22 1.0 T 5 -133.8790855 -0.725690E-04 0.602E-02 0.22 1.0 T 6 -133.8791029 -0.173837E-04 0.257E-02 0.22 1.0 T 7 -133.8791004 0.250443E-05 0.170E-02 0.22 1.0 T 8 -133.8791086 -0.820104E-05 0.658E-03 0.22 1.7 T 9 -133.8791094 -0.846318E-06 0.339E-03 0.22 3.4 T 10 -133.8791094 0.926320E-08 0.279E-03 0.22 4.1 T 11 -133.8791096 -0.175642E-06 0.168E-03 0.22 6.8 T 12 -133.8791096 -0.103765E-07 0.164E-03 0.22 7.0 T 13 -133.8791097 -0.490387E-07 0.130E-03 0.22 8.8 T 14 -133.8791097 -0.227551E-07 0.507E-04 0.22 22.6 T 15 -133.8791097 -0.719936E-08 0.256E-04 0.22 44.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.028 sec * total energy : -132.1860378 Eh change -0.3802628E-02 Eh gradient norm : 0.0325206 Eh/α predicted -0.4360668E-02 ( 14.68%) displ. norm : 0.3767592 α lambda -0.3741390E-02 maximum displ.: 0.1595123 α in ANC's #32, #7, #16, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.8840690 -0.133884E+03 0.351E-01 0.22 0.0 T 2 -133.8545536 0.295154E-01 0.139E+00 0.34 1.0 T 3 -133.8857594 -0.312058E-01 0.249E-01 0.21 1.0 T 4 -133.8862984 -0.538958E-03 0.157E-01 0.21 1.0 T 5 -133.8861062 0.192190E-03 0.158E-01 0.21 1.0 T 6 -133.8868297 -0.723556E-03 0.751E-02 0.21 1.0 T 7 -133.8869359 -0.106185E-03 0.172E-02 0.21 1.0 T 8 -133.8869372 -0.130136E-05 0.181E-02 0.21 1.0 T 9 -133.8869481 -0.109120E-04 0.254E-03 0.21 4.5 T 10 -133.8869482 -0.409220E-07 0.188E-03 0.21 6.1 T 11 -133.8869482 -0.103762E-07 0.130E-03 0.21 8.8 T 12 -133.8869482 -0.135905E-07 0.902E-04 0.21 12.7 T 13 -133.8869482 0.245678E-07 0.125E-03 0.21 9.2 T 14 -133.8869482 -0.414422E-07 0.304E-04 0.21 37.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -132.1885611 Eh change -0.2523300E-02 Eh gradient norm : 0.0231356 Eh/α predicted -0.2136235E-02 ( -15.34%) displ. norm : 0.5420887 α lambda -0.3636485E-02 maximum displ.: 0.2088540 α in ANC's #32, #18, #34, ... * RMSD in coord.: 0.6021551 α energy gain -0.5046958E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9419764984092218E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010074 0.010162 0.010367 0.010388 0.010510 0.010635 0.010877 0.011049 0.011322 0.011472 0.011582 Highest eigenvalues 2.075652 2.180380 2.182094 2.208311 2.295814 2.342242 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.8823168 -0.133882E+03 0.380E-01 0.19 0.0 T 2 -133.8462596 0.360572E-01 0.151E+00 0.31 1.0 T 3 -133.8843314 -0.380718E-01 0.205E-01 0.18 1.0 T 4 -133.8839707 0.360710E-03 0.186E-01 0.18 1.0 T 5 -133.8837993 0.171306E-03 0.199E-01 0.19 1.0 T 6 -133.8848486 -0.104923E-02 0.948E-02 0.18 1.0 T 7 -133.8850159 -0.167358E-03 0.294E-02 0.18 1.0 T 8 -133.8850400 -0.241140E-04 0.154E-02 0.18 1.0 T 9 -133.8850485 -0.842255E-05 0.384E-03 0.18 3.0 T 10 -133.8850487 -0.276283E-06 0.271E-03 0.18 4.2 T 11 -133.8850488 -0.526979E-07 0.219E-03 0.18 5.2 T 12 -133.8850489 -0.113733E-06 0.956E-04 0.18 12.0 T 13 -133.8850488 0.632517E-07 0.172E-03 0.18 6.7 T 14 -133.8850489 -0.735849E-07 0.373E-04 0.18 30.8 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.028 sec * total energy : -132.1910356 Eh change -0.2474482E-02 Eh gradient norm : 0.0243798 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.2984276 α lambda -0.2166936E-02 maximum displ.: 0.1529126 α in ANC's #18, #16, #6, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.8846744 -0.133885E+03 0.182E-01 0.19 0.0 T 2 -133.8645157 0.201587E-01 0.857E-01 0.28 1.0 T 3 -133.8853279 -0.208122E-01 0.120E-01 0.19 1.0 T 4 -133.8857065 -0.378546E-03 0.270E-02 0.19 1.0 T 5 -133.8856964 0.100319E-04 0.368E-02 0.19 1.0 T 6 -133.8857082 -0.117637E-04 0.118E-02 0.19 1.0 T 7 -133.8857111 -0.287019E-05 0.637E-03 0.19 1.8 T 8 -133.8857122 -0.117804E-05 0.362E-03 0.19 3.2 T 9 -133.8857122 0.887859E-07 0.426E-03 0.19 2.7 T 10 -133.8857128 -0.603236E-06 0.119E-03 0.19 9.6 T 11 -133.8857128 -0.773372E-08 0.855E-04 0.19 13.4 T 12 -133.8857128 -0.122573E-07 0.596E-04 0.19 19.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.028 sec * total energy : -132.1928319 Eh change -0.1796340E-02 Eh gradient norm : 0.0122983 Eh/α predicted -0.1180065E-02 ( -34.31%) displ. norm : 0.6274817 α lambda -0.3094037E-02 maximum displ.: 0.3275817 α in ANC's #18, #16, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.8845033 -0.133885E+03 0.248E-01 0.19 0.0 T 2 -133.8585361 0.259671E-01 0.966E-01 0.30 1.0 T 3 -133.8859719 -0.274358E-01 0.163E-01 0.19 1.0 T 4 -133.8861644 -0.192464E-03 0.489E-02 0.19 1.0 T 5 -133.8861545 0.988750E-05 0.504E-02 0.19 1.0 T 6 -133.8861751 -0.206028E-04 0.243E-02 0.19 1.0 T 7 -133.8861885 -0.133742E-04 0.574E-03 0.19 2.0 T 8 -133.8861891 -0.582745E-06 0.358E-03 0.19 3.2 T 9 -133.8861891 -0.469028E-07 0.349E-03 0.19 3.3 T 10 -133.8861894 -0.231404E-06 0.212E-03 0.19 5.4 T 11 -133.8861894 -0.667290E-07 0.131E-03 0.19 8.8 T 12 -133.8861894 0.416963E-07 0.178E-03 0.19 6.4 T 13 -133.8861894 -0.460865E-07 0.142E-03 0.19 8.1 T 14 -133.8861895 -0.524583E-07 0.420E-04 0.19 27.3 T 15 -133.8861895 0.104021E-08 0.448E-04 0.19 25.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.028 sec * total energy : -132.1952630 Eh change -0.2431058E-02 Eh gradient norm : 0.0189808 Eh/α predicted -0.2156131E-02 ( -11.31%) displ. norm : 0.6713450 α lambda -0.2463971E-02 maximum displ.: 0.3504471 α in ANC's #18, #6, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.8860902 -0.133886E+03 0.203E-01 0.18 0.0 T 2 -133.8685598 0.175304E-01 0.768E-01 0.25 1.0 T 3 -133.8867431 -0.181833E-01 0.217E-01 0.18 1.0 T 4 -133.8870317 -0.288565E-03 0.593E-02 0.18 1.0 T 5 -133.8870128 0.188343E-04 0.687E-02 0.18 1.0 T 6 -133.8870824 -0.695983E-04 0.169E-02 0.18 1.0 T 7 -133.8870858 -0.335840E-05 0.710E-03 0.18 1.6 T 8 -133.8870865 -0.675671E-06 0.478E-03 0.18 2.4 T 9 -133.8870868 -0.380066E-06 0.194E-03 0.18 5.9 T 10 -133.8870869 -0.350848E-07 0.134E-03 0.18 8.6 T 11 -133.8870869 0.360180E-08 0.156E-03 0.18 7.4 T 12 -133.8870869 -0.989675E-08 0.109E-03 0.18 10.5 T 13 -133.8870869 0.303140E-07 0.140E-03 0.18 8.2 T 14 -133.8870869 -0.332247E-07 0.982E-04 0.18 11.7 T 15 -133.8870869 -0.322477E-07 0.183E-04 0.18 62.7 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.028 sec * total energy : -132.1973707 Eh change -0.2107760E-02 Eh gradient norm : 0.0263608 Eh/α predicted -0.1787248E-02 ( -15.21%) displ. norm : 0.7085736 α lambda -0.2682714E-02 maximum displ.: 0.3487870 α in ANC's #18, #6, #16, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.8895687 -0.133890E+03 0.163E-01 0.17 0.0 T 2 -133.8855973 0.397138E-02 0.388E-01 0.18 1.0 T 3 -133.8872522 -0.165488E-02 0.349E-01 0.17 1.0 T 4 -133.8897981 -0.254588E-02 0.898E-02 0.17 1.0 T 5 -133.8895877 0.210383E-03 0.134E-01 0.17 1.0 T 6 -133.8899712 -0.383510E-03 0.275E-02 0.17 1.0 T 7 -133.8899929 -0.216656E-04 0.860E-03 0.17 1.3 T 8 -133.8899929 -0.900872E-08 0.651E-03 0.17 1.8 T 9 -133.8899940 -0.108745E-05 0.185E-03 0.17 6.2 T 10 -133.8899940 -0.284475E-07 0.170E-03 0.17 6.7 T 11 -133.8899940 0.183982E-07 0.145E-03 0.17 7.9 T 12 -133.8899940 -0.170257E-07 0.121E-03 0.17 9.5 T 13 -133.8899941 -0.389747E-07 0.400E-04 0.17 28.6 T 14 -133.8899941 -0.173063E-08 0.240E-04 0.17 47.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.029 sec * total energy : -132.1996456 Eh change -0.2274822E-02 Eh gradient norm : 0.0240218 Eh/α predicted -0.2014828E-02 ( -11.43%) displ. norm : 0.6610560 α lambda -0.2728038E-02 maximum displ.: 0.3273445 α in ANC's #6, #18, #16, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.8962603 -0.133896E+03 0.195E-01 0.16 0.0 T 2 -133.8909626 0.529776E-02 0.479E-01 0.16 1.0 T 3 -133.8933297 -0.236717E-02 0.401E-01 0.16 1.0 T 4 -133.8966763 -0.334653E-02 0.151E-01 0.15 1.0 T 5 -133.8970771 -0.400806E-03 0.796E-02 0.15 1.0 T 6 -133.8971808 -0.103693E-03 0.596E-02 0.15 1.0 T 7 -133.8972451 -0.643245E-04 0.104E-02 0.15 1.1 T 8 -133.8972418 0.325685E-05 0.124E-02 0.15 1.0 T 9 -133.8972477 -0.591235E-05 0.277E-03 0.15 4.1 T 10 -133.8972478 -0.437565E-07 0.178E-03 0.15 6.5 T 11 -133.8972477 0.497620E-07 0.179E-03 0.15 6.4 T 12 -133.8972477 -0.163741E-07 0.160E-03 0.15 7.2 T 13 -133.8972478 -0.385404E-07 0.127E-03 0.15 9.1 T 14 -133.8972478 -0.418962E-07 0.339E-04 0.15 33.8 T 15 -133.8972478 0.165841E-08 0.354E-04 0.15 32.4 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.028 sec * total energy : -132.2016330 Eh change -0.1987453E-02 Eh gradient norm : 0.0109467 Eh/α predicted -0.1960096E-02 ( -1.38%) displ. norm : 0.6469849 α lambda -0.1654042E-02 maximum displ.: 0.3302857 α in ANC's #6, #18, #16, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.8965000 -0.133896E+03 0.145E-01 0.15 0.0 T 2 -133.8959726 0.527363E-03 0.225E-01 0.15 1.0 T 3 -133.8954445 0.528089E-03 0.199E-01 0.15 1.0 T 4 -133.8966115 -0.116694E-02 0.757E-02 0.15 1.0 T 5 -133.8959649 0.646571E-03 0.146E-01 0.15 1.0 T 6 -133.8966279 -0.663029E-03 0.255E-02 0.15 1.0 T 7 -133.8966368 -0.883231E-05 0.454E-03 0.15 2.5 T 8 -133.8966356 0.111057E-05 0.633E-03 0.15 1.8 T 9 -133.8966369 -0.123279E-05 0.259E-03 0.15 4.4 T 10 -133.8966371 -0.256775E-06 0.107E-03 0.15 10.7 T 11 -133.8966371 -0.638144E-08 0.691E-04 0.15 16.6 T 12 -133.8966371 -0.679762E-09 0.538E-04 0.15 21.3 T SCC iter. ... 0 min, 0.112 sec gradient ... 0 min, 0.028 sec * total energy : -132.2027717 Eh change -0.1138715E-02 Eh gradient norm : 0.0131589 Eh/α predicted -0.1173207E-02 ( 3.03%) displ. norm : 0.4856136 α lambda -0.1091025E-02 maximum displ.: 0.2730757 α in ANC's #6, #18, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.8990478 -0.133899E+03 0.170E-01 0.15 0.0 T 2 -133.8858140 0.132337E-01 0.655E-01 0.19 1.0 T 3 -133.8985981 -0.127841E-01 0.300E-01 0.14 1.0 T 4 -133.8996029 -0.100473E-02 0.101E-01 0.14 1.0 T 5 -133.8996629 -0.600114E-04 0.811E-02 0.15 1.0 T 6 -133.8998206 -0.157738E-03 0.231E-02 0.15 1.0 T 7 -133.8998238 -0.318300E-05 0.720E-03 0.15 1.6 T 8 -133.8998234 0.399770E-06 0.667E-03 0.15 1.7 T 9 -133.8998245 -0.110542E-05 0.170E-03 0.15 6.8 T 10 -133.8998245 -0.217166E-07 0.108E-03 0.15 10.6 T 11 -133.8998245 0.179580E-07 0.104E-03 0.15 11.0 T 12 -133.8998245 0.870884E-08 0.114E-03 0.15 10.0 T 13 -133.8998245 -0.428766E-07 0.416E-04 0.15 27.6 T 14 -133.8998245 -0.467546E-08 0.172E-04 0.15 66.8 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.028 sec * total energy : -132.2035762 Eh change -0.8045106E-03 Eh gradient norm : 0.0084665 Eh/α predicted -0.6741878E-03 ( -16.20%) displ. norm : 0.6031510 α lambda -0.8815070E-03 maximum displ.: 0.3472513 α in ANC's #6, #18, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.8966936 -0.133897E+03 0.127E-01 0.15 0.0 T 2 -133.8962136 0.479982E-03 0.157E-01 0.15 1.0 T 3 -133.8944364 0.177720E-02 0.298E-01 0.15 1.0 T 4 -133.8967244 -0.228797E-02 0.649E-02 0.15 1.0 T 5 -133.8965645 0.159837E-03 0.786E-02 0.15 1.0 T 6 -133.8967413 -0.176758E-03 0.140E-02 0.15 1.0 T 7 -133.8967427 -0.144884E-05 0.644E-03 0.15 1.8 T 8 -133.8967431 -0.384939E-06 0.290E-03 0.15 4.0 T 9 -133.8967433 -0.207793E-06 0.102E-03 0.15 11.2 T 10 -133.8967433 0.270356E-08 0.978E-04 0.15 11.7 T 11 -133.8967433 0.213361E-07 0.129E-03 0.15 8.9 T 12 -133.8967433 -0.415961E-07 0.404E-04 0.15 28.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.028 sec * total energy : -132.2041924 Eh change -0.6161830E-03 Eh gradient norm : 0.0104300 Eh/α predicted -0.6011217E-03 ( -2.44%) displ. norm : 0.4850406 α lambda -0.7970140E-03 maximum displ.: 0.2972855 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.9001295 -0.133900E+03 0.139E-01 0.16 0.0 T 2 -133.8978919 0.223753E-02 0.288E-01 0.17 1.0 T 3 -133.8983715 -0.479550E-03 0.312E-01 0.16 1.0 T 4 -133.9002350 -0.186355E-02 0.687E-02 0.16 1.0 T 5 -133.9001034 0.131616E-03 0.925E-02 0.17 1.0 T 6 -133.9003154 -0.211983E-03 0.196E-02 0.16 1.0 T 7 -133.9003189 -0.349856E-05 0.696E-03 0.16 1.6 T 8 -133.9003190 -0.142536E-06 0.469E-03 0.16 2.4 T 9 -133.9003192 -0.212314E-06 0.226E-03 0.16 5.1 T 10 -133.9003193 -0.810878E-07 0.113E-03 0.16 10.2 T 11 -133.9003193 -0.911834E-08 0.810E-04 0.16 14.2 T 12 -133.9003193 0.572563E-07 0.135E-03 0.16 8.5 T 13 -133.9003193 -0.717834E-07 0.244E-04 0.16 47.0 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -132.2047931 Eh change -0.6006842E-03 Eh gradient norm : 0.0105139 Eh/α predicted -0.4922622E-03 ( -18.05%) displ. norm : 0.5683792 α lambda -0.6985700E-03 maximum displ.: 0.3587753 α in ANC's #6, #4, #9, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.9000491 -0.133900E+03 0.143E-01 0.18 0.0 T 2 -133.8998534 0.195794E-03 0.162E-01 0.18 1.0 T 3 -133.8993139 0.539414E-03 0.175E-01 0.18 1.0 T 4 -133.8997662 -0.452223E-03 0.156E-01 0.18 1.0 T 5 -133.8999731 -0.206899E-03 0.683E-02 0.18 1.0 T 6 -133.9001005 -0.127475E-03 0.843E-03 0.18 1.4 T 7 -133.9001009 -0.392615E-06 0.580E-03 0.18 2.0 T 8 -133.9001010 -0.488694E-07 0.399E-03 0.18 2.9 T 9 -133.9001014 -0.426852E-06 0.138E-03 0.18 8.3 T 10 -133.9001014 0.142117E-07 0.134E-03 0.18 8.5 T 11 -133.9001014 0.373955E-07 0.155E-03 0.18 7.4 T 12 -133.9001014 -0.296878E-07 0.136E-03 0.18 8.4 T 13 -133.9001014 -0.510612E-07 0.511E-04 0.18 22.4 T 14 -133.9001014 -0.483391E-08 0.197E-04 0.18 58.3 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.028 sec * total energy : -132.2053232 Eh change -0.5301083E-03 Eh gradient norm : 0.0089031 Eh/α predicted -0.4621602E-03 ( -12.82%) displ. norm : 0.5243710 α lambda -0.6802399E-03 maximum displ.: 0.3118496 α in ANC's #6, #4, #13, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.9029715 -0.133903E+03 0.158E-01 0.20 0.0 T 2 -133.9019014 0.107009E-02 0.322E-01 0.20 1.0 T 3 -133.9022175 -0.316044E-03 0.205E-01 0.20 1.0 T 4 -133.9026828 -0.465349E-03 0.129E-01 0.20 1.0 T 5 -133.9030220 -0.339185E-03 0.331E-02 0.20 1.0 T 6 -133.9030369 -0.148440E-04 0.190E-02 0.20 1.0 T 7 -133.9030439 -0.705835E-05 0.100E-02 0.20 1.1 T 8 -133.9030466 -0.267023E-05 0.268E-03 0.20 4.3 T 9 -133.9030467 -0.564905E-07 0.231E-03 0.20 5.0 T 10 -133.9030467 -0.879361E-07 0.131E-03 0.20 8.7 T 11 -133.9030467 0.213041E-08 0.118E-03 0.20 9.7 T 12 -133.9030468 -0.264674E-07 0.470E-04 0.20 24.4 T 13 -133.9030468 0.573391E-08 0.607E-04 0.20 18.9 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.028 sec * total energy : -132.2058054 Eh change -0.4821668E-03 Eh gradient norm : 0.0078744 Eh/α predicted -0.4336417E-03 ( -10.06%) displ. norm : 0.4551607 α lambda -0.4499583E-03 maximum displ.: 0.2815439 α in ANC's #6, #4, #13, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.9029769 -0.133903E+03 0.164E-01 0.22 0.0 T 2 -133.8947718 0.820504E-02 0.670E-01 0.22 1.0 T 3 -133.9032220 -0.845022E-02 0.850E-02 0.22 1.0 T 4 -133.9032492 -0.271399E-04 0.749E-02 0.22 1.0 T 5 -133.9032316 0.175272E-04 0.316E-02 0.22 1.0 T 6 -133.9032517 -0.200990E-04 0.222E-02 0.21 1.0 T 7 -133.9032665 -0.147628E-04 0.650E-03 0.22 1.8 T 8 -133.9032675 -0.953168E-06 0.406E-03 0.22 2.8 T 9 -133.9032677 -0.250125E-06 0.115E-03 0.22 10.0 T 10 -133.9032677 -0.110710E-07 0.782E-04 0.22 14.7 T 11 -133.9032677 0.733229E-08 0.898E-04 0.22 12.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -132.2061066 Eh change -0.3012719E-03 Eh gradient norm : 0.0073569 Eh/α predicted -0.2715936E-03 ( -9.85%) displ. norm : 0.3663891 α lambda -0.2875661E-03 maximum displ.: 0.2198248 α in ANC's #6, #4, #13, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.9025443 -0.133903E+03 0.126E-01 0.22 0.0 T 2 -133.9009710 0.157335E-02 0.306E-01 0.22 1.0 T 3 -133.9021855 -0.121455E-02 0.167E-01 0.23 1.0 T 4 -133.9026428 -0.457300E-03 0.558E-02 0.22 1.0 T 5 -133.9025027 0.140103E-03 0.756E-02 0.22 1.0 T 6 -133.9026531 -0.150409E-03 0.155E-02 0.22 1.0 T 7 -133.9026549 -0.175030E-05 0.631E-03 0.22 1.8 T 8 -133.9026552 -0.261320E-06 0.469E-03 0.22 2.4 T 9 -133.9026557 -0.532041E-06 0.120E-03 0.22 9.5 T 10 -133.9026557 -0.157662E-07 0.838E-04 0.22 13.7 T 11 -133.9026557 -0.155012E-08 0.611E-04 0.22 18.8 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -132.2062936 Eh change -0.1869194E-03 Eh gradient norm : 0.0070381 Eh/α predicted -0.1630879E-03 ( -12.75%) displ. norm : 0.2599876 α lambda -0.2295825E-03 maximum displ.: 0.1368057 α in ANC's #6, #16, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.9045267 -0.133905E+03 0.112E-01 0.23 0.0 T 2 -133.8985313 0.599545E-02 0.558E-01 0.23 1.0 T 3 -133.9047004 -0.616911E-02 0.554E-02 0.23 1.0 T 4 -133.9046643 0.360865E-04 0.709E-02 0.23 1.0 T 5 -133.9046703 -0.603190E-05 0.522E-02 0.23 1.0 T 6 -133.9047506 -0.802643E-04 0.117E-02 0.23 1.0 T 7 -133.9047548 -0.422845E-05 0.456E-03 0.23 2.5 T 8 -133.9047554 -0.652664E-06 0.174E-03 0.23 6.6 T 9 -133.9047555 -0.198895E-07 0.124E-03 0.23 9.3 T 10 -133.9047555 -0.197926E-07 0.866E-04 0.23 13.3 T 11 -133.9047555 -0.211796E-08 0.668E-04 0.23 17.2 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.028 sec * total energy : -132.2064305 Eh change -0.1369377E-03 Eh gradient norm : 0.0062978 Eh/α predicted -0.1225529E-03 ( -10.50%) displ. norm : 0.4222521 α lambda -0.2692299E-03 maximum displ.: 0.2816894 α in ANC's #6, #4, #10, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.8989967 -0.133899E+03 0.173E-01 0.24 0.0 T 2 -133.8860585 0.129383E-01 0.788E-01 0.25 1.0 T 3 -133.8994405 -0.133821E-01 0.797E-02 0.23 1.0 T 4 -133.8992283 0.212214E-03 0.105E-01 0.24 1.0 T 5 -133.8995164 -0.288072E-03 0.250E-02 0.24 1.0 T 6 -133.8995222 -0.580481E-05 0.104E-02 0.24 1.1 T 7 -133.8995193 0.287824E-05 0.109E-02 0.24 1.1 T 8 -133.8995216 -0.223530E-05 0.632E-03 0.24 1.8 T 9 -133.8995224 -0.873981E-06 0.312E-03 0.24 3.7 T 10 -133.8995227 -0.295926E-06 0.127E-03 0.24 9.1 T 11 -133.8995227 -0.235612E-07 0.793E-04 0.24 14.5 T 12 -133.8995227 0.322083E-08 0.698E-04 0.24 16.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.028 sec * total energy : -132.2064536 Eh change -0.2309432E-04 Eh gradient norm : 0.0106738 Eh/α predicted -0.1586176E-03 ( 586.83%) displ. norm : 0.0965484 α lambda -0.2792291E-03 maximum displ.: 0.0504393 α in ANC's #9, #12, #16, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.9026181 -0.133903E+03 0.650E-02 0.23 0.0 T 2 -133.9002584 0.235968E-02 0.335E-01 0.25 1.0 T 3 -133.9026966 -0.243819E-02 0.304E-02 0.23 1.0 T 4 -133.9027158 -0.192234E-04 0.213E-02 0.23 1.0 T 5 -133.9027262 -0.103311E-04 0.927E-03 0.23 1.2 T 6 -133.9027266 -0.473149E-06 0.455E-03 0.23 2.5 T 7 -133.9027266 0.919401E-07 0.251E-03 0.23 4.6 T 8 -133.9027267 -0.136243E-06 0.157E-03 0.23 7.3 T 9 -133.9027267 -0.459130E-07 0.658E-04 0.23 17.4 T 10 -133.9027267 -0.981566E-08 0.297E-04 0.23 38.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -132.2066119 Eh change -0.1582781E-03 Eh gradient norm : 0.0045407 Eh/α predicted -0.1409168E-03 ( -10.97%) displ. norm : 0.1108896 α lambda -0.8402133E-04 maximum displ.: 0.0525235 α in ANC's #6, #11, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.9041195 -0.133904E+03 0.353E-02 0.23 0.0 T 2 -133.9039504 0.169117E-03 0.904E-02 0.24 1.0 T 3 -133.9041047 -0.154265E-03 0.414E-02 0.23 1.0 T 4 -133.9041266 -0.218874E-04 0.215E-02 0.23 1.0 T 5 -133.9041141 0.124889E-04 0.256E-02 0.23 1.0 T 6 -133.9041306 -0.165050E-04 0.276E-03 0.23 4.2 T 7 -133.9041307 -0.140632E-06 0.218E-03 0.23 5.3 T 8 -133.9041307 -0.137252E-07 0.160E-03 0.23 7.2 T 9 -133.9041308 -0.483723E-08 0.112E-03 0.23 10.2 T 10 -133.9041308 -0.752289E-08 0.769E-04 0.23 14.9 T 11 -133.9041308 -0.295853E-08 0.613E-04 0.23 18.7 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -132.2066763 Eh change -0.6442749E-04 Eh gradient norm : 0.0034823 Eh/α predicted -0.4252815E-04 ( -33.99%) displ. norm : 0.3806230 α lambda -0.1619328E-03 maximum displ.: 0.2382816 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.9032507 -0.133903E+03 0.112E-01 0.24 0.0 T 2 -133.9028901 0.360555E-03 0.179E-01 0.23 1.0 T 3 -133.9030343 -0.144127E-03 0.132E-01 0.24 1.0 T 4 -133.9032136 -0.179344E-03 0.782E-02 0.24 1.0 T 5 -133.9031912 0.224545E-04 0.583E-02 0.24 1.0 T 6 -133.9032841 -0.929471E-04 0.708E-03 0.24 1.6 T 7 -133.9032843 -0.235117E-06 0.684E-03 0.24 1.7 T 8 -133.9032847 -0.370207E-06 0.231E-03 0.24 5.0 T 9 -133.9032847 0.470210E-07 0.237E-03 0.24 4.8 T 10 -133.9032847 -0.767489E-07 0.140E-03 0.24 8.2 T 11 -133.9032848 -0.327357E-07 0.803E-04 0.24 14.3 T 12 -133.9032848 -0.610754E-08 0.736E-04 0.24 15.6 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -132.2067805 Eh change -0.1042411E-03 Eh gradient norm : 0.0044407 Eh/α predicted -0.9270055E-04 ( -11.07%) displ. norm : 0.3009827 α lambda -0.1185639E-03 maximum displ.: 0.1574939 α in ANC's #6, #4, #11, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.9048404 -0.133905E+03 0.819E-02 0.24 0.0 T 2 -133.9047374 0.102975E-03 0.104E-01 0.24 1.0 T 3 -133.9046635 0.739079E-04 0.104E-01 0.24 1.0 T 4 -133.9046882 -0.247127E-04 0.969E-02 0.24 1.0 T 5 -133.9048306 -0.142410E-03 0.264E-02 0.24 1.0 T 6 -133.9048503 -0.196984E-04 0.685E-03 0.24 1.7 T 7 -133.9048511 -0.728792E-06 0.383E-03 0.24 3.0 T 8 -133.9048515 -0.441428E-06 0.207E-03 0.24 5.5 T 9 -133.9048516 -0.580932E-07 0.113E-03 0.24 10.1 T 10 -133.9048516 0.161870E-07 0.127E-03 0.24 9.0 T 11 -133.9048516 0.363670E-08 0.112E-03 0.24 10.2 T 12 -133.9048516 -0.332896E-07 0.343E-04 0.24 33.5 T 13 -133.9048516 -0.199361E-08 0.168E-04 0.24 68.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -132.2068543 Eh change -0.7379238E-04 Eh gradient norm : 0.0046916 Eh/α predicted -0.6465390E-04 ( -12.38%) displ. norm : 0.3087840 α lambda -0.1003553E-03 maximum displ.: 0.1835281 α in ANC's #6, #4, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.9032657 -0.133903E+03 0.859E-02 0.25 0.0 T 2 -133.9028944 0.371335E-03 0.156E-01 0.24 1.0 T 3 -133.9031618 -0.267349E-03 0.954E-02 0.25 1.0 T 4 -133.9032798 -0.118034E-03 0.531E-02 0.25 1.0 T 5 -133.9032865 -0.671983E-05 0.139E-02 0.25 1.0 T 6 -133.9032883 -0.182148E-05 0.490E-03 0.25 2.3 T 7 -133.9032884 -0.397830E-07 0.260E-03 0.25 4.4 T 8 -133.9032885 -0.105732E-06 0.193E-03 0.25 5.9 T 9 -133.9032885 -0.495802E-07 0.113E-03 0.25 10.1 T 10 -133.9032885 0.684875E-07 0.163E-03 0.25 7.0 T 11 -133.9032885 -0.866291E-07 0.723E-04 0.25 15.9 T 12 -133.9032885 -0.342857E-08 0.438E-04 0.25 26.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -132.2069238 Eh change -0.6942092E-04 Eh gradient norm : 0.0047476 Eh/α predicted -0.5496298E-04 ( -20.83%) displ. norm : 0.3042045 α lambda -0.1328877E-03 maximum displ.: 0.1387754 α in ANC's #6, #1, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.9044541 -0.133904E+03 0.817E-02 0.25 0.0 T 2 -133.9044532 0.862139E-06 0.661E-02 0.25 1.0 T 3 -133.9044563 -0.310428E-05 0.534E-02 0.25 1.0 T 4 -133.9044453 0.110705E-04 0.278E-02 0.25 1.0 T 5 -133.9044536 -0.836265E-05 0.252E-02 0.25 1.0 T 6 -133.9044623 -0.866534E-05 0.469E-03 0.25 2.4 T 7 -133.9044622 0.606737E-07 0.303E-03 0.25 3.8 T 8 -133.9044623 -0.923862E-07 0.227E-03 0.25 5.1 T 9 -133.9044624 -0.646969E-07 0.114E-03 0.25 10.1 T 10 -133.9044624 0.608287E-08 0.108E-03 0.25 10.6 T 11 -133.9044624 -0.629970E-08 0.111E-03 0.25 10.3 T 12 -133.9044624 0.296188E-08 0.825E-04 0.25 13.9 T 13 -133.9044624 -0.180843E-07 0.298E-04 0.25 38.4 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.028 sec * total energy : -132.2069994 Eh change -0.7566998E-04 Eh gradient norm : 0.0040734 Eh/α predicted -0.7259400E-04 ( -4.06%) displ. norm : 0.2170019 α lambda -0.8448545E-04 maximum displ.: 0.0875302 α in ANC's #8, #6, #1, ... * RMSD in coord.: 0.8350455 α energy gain -0.1843834E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9503069378476042E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010083 0.010124 0.010342 0.010383 0.010420 0.010525 0.010636 0.010993 0.011180 0.011312 0.011520 Highest eigenvalues 2.177892 2.180319 2.220303 2.243811 2.315508 2.334841 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.9042358 -0.133904E+03 0.534E-02 0.25 0.0 T 2 -133.9041460 0.898368E-04 0.809E-02 0.25 1.0 T 3 -133.9041783 -0.322505E-04 0.661E-02 0.25 1.0 T 4 -133.9042366 -0.583103E-04 0.407E-02 0.25 1.0 T 5 -133.9042432 -0.662092E-05 0.996E-03 0.25 1.2 T 6 -133.9042438 -0.627631E-06 0.325E-03 0.25 3.5 T 7 -133.9042437 0.115788E-06 0.317E-03 0.25 3.6 T 8 -133.9042438 -0.106423E-06 0.220E-03 0.25 5.2 T 9 -133.9042439 -0.759672E-07 0.134E-03 0.25 8.6 T 10 -133.9042439 -0.444163E-08 0.123E-03 0.25 9.3 T 11 -133.9042439 -0.177960E-07 0.876E-04 0.25 13.1 T 12 -133.9042439 -0.207199E-07 0.250E-04 0.25 45.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.028 sec * total energy : -132.2070435 Eh change -0.4403724E-04 Eh gradient norm : 0.0042294 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0424613 α lambda -0.5155150E-04 maximum displ.: 0.0241487 α in ANC's #10, #9, #1, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.9043248 -0.133904E+03 0.147E-02 0.25 0.0 T 2 -133.9043196 0.526081E-05 0.165E-02 0.25 1.0 T 3 -133.9043120 0.753496E-05 0.276E-02 0.25 1.0 T 4 -133.9043261 -0.140186E-04 0.592E-03 0.25 1.9 T 5 -133.9043254 0.667040E-06 0.503E-03 0.25 2.3 T 6 -133.9043260 -0.605950E-06 0.236E-03 0.25 4.9 T 7 -133.9043261 -0.122047E-06 0.115E-03 0.25 10.0 T 8 -133.9043261 -0.125507E-07 0.788E-04 0.25 14.5 T 9 -133.9043261 -0.297385E-08 0.560E-04 0.25 20.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.2070829 Eh change -0.3943052E-04 Eh gradient norm : 0.0018701 Eh/α predicted -0.2626448E-04 ( -33.39%) displ. norm : 0.1248152 α lambda -0.4968703E-04 maximum displ.: 0.0651104 α in ANC's #10, #9, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -133.9041268 -0.133904E+03 0.331E-02 0.25 0.0 T 2 -133.9040678 0.590404E-04 0.450E-02 0.25 1.0 T 3 -133.9040725 -0.472099E-05 0.651E-02 0.25 1.0 T 4 -133.9041297 -0.572545E-04 0.163E-02 0.25 1.0 T 5 -133.9041322 -0.247350E-05 0.928E-03 0.25 1.2 T 6 -133.9041341 -0.187405E-05 0.410E-03 0.25 2.8 T 7 -133.9041343 -0.231874E-06 0.221E-03 0.25 5.2 T 8 -133.9041343 0.359048E-07 0.203E-03 0.25 5.7 T 9 -133.9041343 -0.473683E-07 0.141E-03 0.25 8.2 T 10 -133.9041343 -0.863247E-08 0.129E-03 0.25 8.9 T 11 -133.9041344 -0.435604E-07 0.486E-04 0.25 23.6 T 12 -133.9041344 -0.210355E-08 0.346E-04 0.25 33.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.028 sec * total energy : -132.2071162 Eh change -0.3330055E-04 Eh gradient norm : 0.0030144 Eh/α predicted -0.2501680E-04 ( -24.88%) displ. norm : 0.0368308 α lambda -0.1770452E-04 maximum displ.: 0.0150879 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -133.9042009 -0.133904E+03 0.838E-03 0.25 0.0 T 2 -133.9042007 0.245020E-06 0.802E-03 0.25 1.4 T 3 -133.9042000 0.729495E-06 0.932E-03 0.25 1.2 T 4 -133.9042001 -0.157264E-06 0.852E-03 0.25 1.3 T 5 -133.9042008 -0.692911E-06 0.328E-03 0.25 3.5 T 6 -133.9042011 -0.264602E-06 0.639E-04 0.25 17.9 T 7 -133.9042011 -0.501566E-08 0.447E-04 0.25 25.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -132.2071304 Eh change -0.1417810E-04 Eh gradient norm : 0.0022324 Eh/α predicted -0.8865032E-05 ( -37.47%) displ. norm : 0.1748186 α lambda -0.7106600E-04 maximum displ.: 0.0729370 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -133.9044277 -0.133904E+03 0.443E-02 0.25 0.0 T 2 -133.9043311 0.965885E-04 0.899E-02 0.25 1.0 T 3 -133.9044007 -0.695207E-04 0.462E-02 0.25 1.0 T 4 -133.9044229 -0.222027E-04 0.295E-02 0.25 1.0 T 5 -133.9044348 -0.119820E-04 0.801E-03 0.25 1.4 T 6 -133.9044352 -0.318422E-06 0.273E-03 0.25 4.2 T 7 -133.9044352 0.160743E-07 0.235E-03 0.25 4.9 T 8 -133.9044352 -0.610833E-07 0.120E-03 0.25 9.5 T 9 -133.9044352 -0.119116E-07 0.888E-04 0.25 12.9 T 10 -133.9044352 0.161173E-07 0.962E-04 0.25 11.9 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.028 sec * total energy : -132.2071524 Eh change -0.2206410E-04 Eh gradient norm : 0.0036626 Eh/α predicted -0.3662132E-04 ( 65.98%) displ. norm : 0.0757747 α lambda -0.4076630E-04 maximum displ.: 0.0314608 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -133.9044175 -0.133904E+03 0.181E-02 0.25 0.0 T 2 -133.9043876 0.299002E-04 0.414E-02 0.25 1.0 T 3 -133.9044158 -0.282014E-04 0.168E-02 0.25 1.0 T 4 -133.9044184 -0.265085E-05 0.102E-02 0.25 1.1 T 5 -133.9044186 -0.178289E-06 0.433E-03 0.25 2.6 T 6 -133.9044192 -0.573110E-06 0.154E-03 0.25 7.4 T 7 -133.9044192 -0.484286E-07 0.635E-04 0.25 18.1 T 8 -133.9044192 -0.112107E-08 0.513E-04 0.25 22.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -132.2071774 Eh change -0.2498668E-04 Eh gradient norm : 0.0024318 Eh/α predicted -0.2050096E-04 ( -17.95%) displ. norm : 0.0862350 α lambda -0.2242509E-04 maximum displ.: 0.0365681 α in ANC's #9, #1, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -133.9044307 -0.133904E+03 0.176E-02 0.25 0.0 T 2 -133.9044136 0.170808E-04 0.310E-02 0.25 1.0 T 3 -133.9044247 -0.111004E-04 0.221E-02 0.25 1.0 T 4 -133.9044312 -0.653753E-05 0.100E-02 0.25 1.1 T 5 -133.9044308 0.439841E-06 0.574E-03 0.25 2.0 T 6 -133.9044318 -0.105811E-05 0.112E-03 0.25 10.2 T 7 -133.9044318 -0.548155E-08 0.848E-04 0.25 13.5 T 8 -133.9044318 -0.110347E-07 0.396E-04 0.25 29.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -132.2071956 Eh change -0.1814981E-04 Eh gradient norm : 0.0014440 Eh/α predicted -0.1129684E-04 ( -37.76%) displ. norm : 0.2848317 α lambda -0.3677662E-04 maximum displ.: 0.1229109 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -133.9041867 -0.133904E+03 0.584E-02 0.25 0.0 T 2 -133.9039611 0.225626E-03 0.102E-01 0.25 1.0 T 3 -133.9041235 -0.162390E-03 0.771E-02 0.26 1.0 T 4 -133.9041795 -0.559832E-04 0.358E-02 0.25 1.0 T 5 -133.9041964 -0.169796E-04 0.149E-02 0.25 1.0 T 6 -133.9042018 -0.535163E-05 0.361E-03 0.25 3.2 T 7 -133.9042019 -0.695222E-07 0.202E-03 0.25 5.7 T 8 -133.9042020 -0.948417E-07 0.890E-04 0.25 12.9 T 9 -133.9042020 -0.457067E-08 0.976E-04 0.25 11.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -132.2072287 Eh change -0.3315166E-04 Eh gradient norm : 0.0022438 Eh/α predicted -0.1905936E-04 ( -42.51%) displ. norm : 0.1067763 α lambda -0.1680901E-04 maximum displ.: 0.0502404 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -133.9042690 -0.133904E+03 0.229E-02 0.25 0.0 T 2 -133.9041916 0.774623E-04 0.550E-02 0.25 1.0 T 3 -133.9042724 -0.808085E-04 0.194E-02 0.25 1.0 T 4 -133.9042657 0.664635E-05 0.170E-02 0.25 1.0 T 5 -133.9042732 -0.746182E-05 0.557E-03 0.25 2.1 T 6 -133.9042734 -0.259798E-06 0.176E-03 0.25 6.5 T 7 -133.9042733 0.873929E-07 0.211E-03 0.25 5.4 T 8 -133.9042735 -0.120659E-06 0.897E-04 0.25 12.8 T 9 -133.9042735 -0.217336E-07 0.428E-04 0.25 26.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -132.2072431 Eh change -0.1441037E-04 Eh gradient norm : 0.0016698 Eh/α predicted -0.8502483E-05 ( -41.00%) displ. norm : 0.2605573 α lambda -0.2881642E-04 maximum displ.: 0.1293941 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -133.9044428 -0.133904E+03 0.584E-02 0.25 0.0 T 2 -133.9037240 0.718864E-03 0.167E-01 0.24 1.0 T 3 -133.9044717 -0.747693E-03 0.387E-02 0.25 1.0 T 4 -133.9044112 0.604468E-04 0.496E-02 0.25 1.0 T 5 -133.9044648 -0.535556E-04 0.251E-02 0.25 1.0 T 6 -133.9044800 -0.152140E-04 0.442E-03 0.25 2.6 T 7 -133.9044791 0.886055E-06 0.605E-03 0.25 1.9 T 8 -133.9044802 -0.111705E-05 0.157E-03 0.25 7.3 T 9 -133.9044803 -0.461323E-07 0.114E-03 0.25 10.1 T 10 -133.9044803 -0.438720E-08 0.741E-04 0.25 15.5 T 11 -133.9044803 0.540004E-08 0.757E-04 0.25 15.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.028 sec * total energy : -132.2072697 Eh change -0.2654762E-04 Eh gradient norm : 0.0012171 Eh/α predicted -0.1484784E-04 ( -44.07%) displ. norm : 0.1262286 α lambda -0.1000449E-04 maximum displ.: 0.0685578 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -133.9041833 -0.133904E+03 0.291E-02 0.25 0.0 T 2 -133.9039568 0.226501E-03 0.100E-01 0.24 1.0 T 3 -133.9041920 -0.235266E-03 0.172E-02 0.25 1.0 T 4 -133.9041829 0.914096E-05 0.222E-02 0.25 1.0 T 5 -133.9041904 -0.755876E-05 0.112E-02 0.25 1.0 T 6 -133.9041941 -0.361673E-05 0.160E-03 0.25 7.1 T 7 -133.9041940 0.761021E-07 0.194E-03 0.25 5.9 T 8 -133.9041941 -0.969242E-07 0.577E-04 0.25 19.9 T 9 -133.9041941 -0.128861E-08 0.540E-04 0.25 21.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.2072816 Eh change -0.1194899E-04 Eh gradient norm : 0.0009788 Eh/α predicted -0.5040166E-05 ( -57.82%) displ. norm : 0.1202695 α lambda -0.1287205E-04 maximum displ.: 0.0695986 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -133.9043645 -0.133904E+03 0.265E-02 0.25 0.0 T 2 -133.9042844 0.800875E-04 0.676E-02 0.25 1.0 T 3 -133.9043655 -0.811572E-04 0.214E-02 0.25 1.0 T 4 -133.9043684 -0.289596E-05 0.159E-02 0.25 1.0 T 5 -133.9043674 0.103170E-05 0.890E-03 0.25 1.3 T 6 -133.9043692 -0.183302E-05 0.133E-03 0.25 8.7 T 7 -133.9043692 -0.872120E-09 0.118E-03 0.25 9.8 T 8 -133.9043692 -0.260283E-08 0.636E-04 0.25 18.0 T 9 -133.9043692 -0.380300E-08 0.391E-04 0.25 29.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -132.2072959 Eh change -0.1422556E-04 Eh gradient norm : 0.0008333 Eh/α predicted -0.6481510E-05 ( -54.44%) displ. norm : 0.1343316 α lambda -0.1176500E-04 maximum displ.: 0.0802588 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -133.9040254 -0.133904E+03 0.245E-02 0.25 0.0 T 2 -133.9039989 0.264816E-04 0.415E-02 0.25 1.0 T 3 -133.9040189 -0.200125E-04 0.258E-02 0.25 1.0 T 4 -133.9040261 -0.718795E-05 0.179E-02 0.25 1.0 T 5 -133.9040260 0.110659E-06 0.772E-03 0.25 1.5 T 6 -133.9040275 -0.149238E-05 0.130E-03 0.25 8.8 T 7 -133.9040275 -0.958192E-08 0.897E-04 0.25 12.8 T 8 -133.9040275 -0.566004E-08 0.573E-04 0.25 20.0 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.028 sec * total energy : -132.2073093 Eh change -0.1348473E-04 Eh gradient norm : 0.0010226 Eh/α predicted -0.5933638E-05 ( -56.00%) displ. norm : 0.1509648 α lambda -0.1273604E-04 maximum displ.: 0.0905672 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -133.9037160 -0.133904E+03 0.269E-02 0.25 0.0 T 2 -133.9037101 0.588609E-05 0.248E-02 0.26 1.0 T 3 -133.9036837 0.263440E-04 0.438E-02 0.25 1.0 T 4 -133.9037140 -0.302981E-04 0.196E-02 0.25 1.0 T 5 -133.9037168 -0.271880E-05 0.292E-03 0.25 3.9 T 6 -133.9037169 -0.877116E-07 0.211E-03 0.25 5.4 T 7 -133.9037169 -0.512472E-07 0.119E-03 0.25 9.6 T 8 -133.9037169 -0.389664E-07 0.421E-04 0.25 27.2 T 9 -133.9037169 -0.293616E-08 0.345E-04 0.25 33.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.2073255 Eh change -0.1619470E-04 Eh gradient norm : 0.0010437 Eh/α predicted -0.6436871E-05 ( -60.25%) displ. norm : 0.2287034 α lambda -0.2021914E-04 maximum displ.: 0.1364268 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -133.9038461 -0.133904E+03 0.426E-02 0.26 0.0 T 2 -133.9038053 0.408846E-04 0.572E-02 0.26 1.0 T 3 -133.9038082 -0.291358E-05 0.513E-02 0.26 1.0 T 4 -133.9038413 -0.331286E-04 0.319E-02 0.26 1.0 T 5 -133.9038492 -0.789895E-05 0.407E-03 0.26 2.8 T 6 -133.9038488 0.352975E-06 0.516E-03 0.26 2.2 T 7 -133.9038497 -0.828324E-06 0.159E-03 0.26 7.2 T 8 -133.9038497 -0.396288E-07 0.934E-04 0.26 12.3 T 9 -133.9038497 -0.143490E-07 0.514E-04 0.26 22.3 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -132.2073500 Eh change -0.2445171E-04 Eh gradient norm : 0.0009697 Eh/α predicted -0.1034809E-04 ( -57.68%) displ. norm : 0.2899910 α lambda -0.2225993E-04 maximum displ.: 0.1762429 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -133.9035005 -0.133904E+03 0.549E-02 0.27 0.0 T 2 -133.9033609 0.139592E-03 0.986E-02 0.27 1.0 T 3 -133.9034794 -0.118464E-03 0.494E-02 0.27 1.0 T 4 -133.9035042 -0.248483E-04 0.368E-02 0.27 1.0 T 5 -133.9035095 -0.525617E-05 0.489E-03 0.27 2.3 T 6 -133.9035096 -0.136381E-06 0.350E-03 0.27 3.3 T 7 -133.9035096 -0.103734E-07 0.187E-03 0.27 6.1 T 8 -133.9035097 -0.370246E-07 0.108E-03 0.27 10.7 T 9 -133.9035097 -0.182297E-07 0.751E-04 0.27 15.3 T 10 -133.9035097 -0.116703E-07 0.362E-04 0.27 31.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.2073745 Eh change -0.2448973E-04 Eh gradient norm : 0.0010114 Eh/α predicted -0.1154663E-04 ( -52.85%) displ. norm : 0.2385064 α lambda -0.1525776E-04 maximum displ.: 0.1478146 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -133.9035331 -0.133904E+03 0.458E-02 0.28 0.0 T 2 -133.9035032 0.299325E-04 0.559E-02 0.28 1.0 T 3 -133.9034948 0.843211E-05 0.534E-02 0.27 1.0 T 4 -133.9035147 -0.199042E-04 0.338E-02 0.28 1.0 T 5 -133.9035357 -0.210171E-04 0.387E-03 0.28 3.0 T 6 -133.9035357 -0.132962E-07 0.353E-03 0.28 3.2 T 7 -133.9035358 -0.926305E-07 0.139E-03 0.28 8.3 T 8 -133.9035357 0.745025E-07 0.170E-03 0.28 6.7 T 9 -133.9035358 -0.911470E-07 0.594E-04 0.28 19.3 T 10 -133.9035358 -0.628341E-08 0.344E-04 0.28 33.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.2073923 Eh change -0.1777317E-04 Eh gradient norm : 0.0009501 Eh/α predicted -0.7822874E-05 ( -55.98%) displ. norm : 0.2139935 α lambda -0.1421697E-04 maximum displ.: 0.1347051 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -133.9040999 -0.133904E+03 0.385E-02 0.28 0.0 T 2 -133.9040842 0.156916E-04 0.437E-02 0.28 1.0 T 3 -133.9040726 0.115747E-04 0.456E-02 0.28 1.0 T 4 -133.9040814 -0.878994E-05 0.294E-02 0.28 1.0 T 5 -133.9041013 -0.198712E-04 0.307E-03 0.28 3.7 T 6 -133.9041013 -0.547845E-07 0.262E-03 0.28 4.4 T 7 -133.9041014 -0.398612E-07 0.103E-03 0.28 11.2 T 8 -133.9041014 0.207414E-07 0.107E-03 0.28 10.7 T 9 -133.9041014 -0.297836E-07 0.515E-04 0.28 22.3 T 10 -133.9041014 -0.464294E-08 0.316E-04 0.28 36.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.2074101 Eh change -0.1786301E-04 Eh gradient norm : 0.0008182 Eh/α predicted -0.7258052E-05 ( -59.37%) displ. norm : 0.2550450 α lambda -0.1696651E-04 maximum displ.: 0.1593959 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -133.9040955 -0.133904E+03 0.458E-02 0.28 0.0 T 2 -133.9040902 0.527896E-05 0.381E-02 0.28 1.0 T 3 -133.9040548 0.353986E-04 0.619E-02 0.28 1.0 T 4 -133.9040671 -0.123183E-04 0.322E-02 0.28 1.0 T 5 -133.9040961 -0.290251E-04 0.484E-03 0.28 2.4 T 6 -133.9040966 -0.512003E-06 0.317E-03 0.28 3.6 T 7 -133.9040968 -0.102740E-06 0.935E-04 0.28 12.3 T 8 -133.9040968 -0.160977E-07 0.648E-04 0.28 17.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -132.2074320 Eh change -0.2189486E-04 Eh gradient norm : 0.0007869 Eh/α predicted -0.8730307E-05 ( -60.13%) displ. norm : 0.3034767 α lambda -0.1908570E-04 maximum displ.: 0.1919293 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -133.9039743 -0.133904E+03 0.527E-02 0.28 0.0 T 2 -133.9039694 0.492522E-05 0.404E-02 0.28 1.0 T 3 -133.9039130 0.564097E-04 0.753E-02 0.28 1.0 T 4 -133.9039468 -0.337543E-04 0.348E-02 0.28 1.0 T 5 -133.9039751 -0.283533E-04 0.532E-03 0.28 2.2 T 6 -133.9039755 -0.339126E-06 0.462E-03 0.28 2.5 T 7 -133.9039760 -0.543157E-06 0.137E-03 0.28 8.3 T 8 -133.9039760 0.334978E-09 0.106E-03 0.28 10.8 T 9 -133.9039760 -0.213714E-07 0.602E-04 0.28 19.1 T 10 -133.9039760 -0.252447E-08 0.436E-04 0.28 26.3 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.2074566 Eh change -0.2456113E-04 Eh gradient norm : 0.0007658 Eh/α predicted -0.9936016E-05 ( -59.55%) displ. norm : 0.3387978 α lambda -0.1935153E-04 maximum displ.: 0.2179736 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -133.9040131 -0.133904E+03 0.574E-02 0.28 0.0 T 2 -133.9040116 0.143056E-05 0.407E-02 0.28 1.0 T 3 -133.9039825 0.291390E-04 0.679E-02 0.28 1.0 T 4 -133.9039771 0.542719E-05 0.405E-02 0.28 1.0 T 5 -133.9040135 -0.364310E-04 0.650E-03 0.28 1.8 T 6 -133.9040143 -0.839952E-06 0.465E-03 0.28 2.5 T 7 -133.9040148 -0.493122E-06 0.168E-03 0.28 6.8 T 8 -133.9040148 -0.777649E-08 0.112E-03 0.28 10.2 T 9 -133.9040149 -0.180369E-07 0.521E-04 0.28 22.0 T 10 -133.9040149 0.319355E-08 0.521E-04 0.28 22.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.028 sec * total energy : -132.2074809 Eh change -0.2435541E-04 Eh gradient norm : 0.0007915 Eh/α predicted -0.1017070E-04 ( -58.24%) displ. norm : 0.3201408 α lambda -0.1608418E-04 maximum displ.: 0.2089608 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -133.9037042 -0.133904E+03 0.528E-02 0.28 0.0 T 2 -133.9037014 0.280736E-05 0.397E-02 0.28 1.0 T 3 -133.9036675 0.339552E-04 0.659E-02 0.28 1.0 T 4 -133.9036663 0.115101E-05 0.388E-02 0.29 1.0 T 5 -133.9037046 -0.383200E-04 0.573E-03 0.28 2.0 T 6 -133.9037053 -0.692056E-06 0.432E-03 0.28 2.7 T 7 -133.9037057 -0.409737E-06 0.126E-03 0.28 9.1 T 8 -133.9037057 -0.137011E-07 0.908E-04 0.28 12.6 T 9 -133.9037058 -0.141133E-07 0.402E-04 0.28 28.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -132.2075007 Eh change -0.1977692E-04 Eh gradient norm : 0.0007011 Eh/α predicted -0.8413144E-05 ( -57.46%) displ. norm : 0.2237916 α lambda -0.1199297E-04 maximum displ.: 0.1506015 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -133.9043621 -0.133904E+03 0.352E-02 0.29 0.0 T 2 -133.9043539 0.811743E-05 0.358E-02 0.29 1.0 T 3 -133.9043396 0.143642E-04 0.428E-02 0.28 1.0 T 4 -133.9043441 -0.451740E-05 0.255E-02 0.29 1.0 T 5 -133.9043627 -0.186160E-04 0.339E-03 0.29 3.4 T 6 -133.9043628 -0.129511E-06 0.316E-03 0.29 3.6 T 7 -133.9043631 -0.287664E-06 0.929E-04 0.29 12.3 T 8 -133.9043631 -0.514567E-08 0.589E-04 0.29 19.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -132.2075151 Eh change -0.1442113E-04 Eh gradient norm : 0.0006070 Eh/α predicted -0.6134171E-05 ( -57.46%) displ. norm : 0.1652484 α lambda -0.9323538E-05 maximum displ.: 0.1131893 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -133.9045591 -0.133905E+03 0.254E-02 0.29 0.0 T 2 -133.9045523 0.673924E-05 0.306E-02 0.29 1.0 T 3 -133.9045510 0.134946E-05 0.263E-02 0.29 1.0 T 4 -133.9045473 0.368473E-05 0.215E-02 0.29 1.0 T 5 -133.9045596 -0.123219E-04 0.291E-03 0.29 3.9 T 6 -133.9045598 -0.197837E-06 0.159E-03 0.29 7.2 T 7 -133.9045598 -0.231925E-07 0.737E-04 0.29 15.6 T 8 -133.9045598 -0.520748E-08 0.386E-04 0.29 29.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.028 sec * total energy : -132.2075273 Eh change -0.1212812E-04 Eh gradient norm : 0.0005569 Eh/α predicted -0.4723086E-05 ( -61.06%) displ. norm : 0.1479932 α lambda -0.9895761E-05 maximum displ.: 0.1017941 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.4541352 α energy gain -0.5278258E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9466216450090818E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010095 0.010116 0.010349 0.010380 0.010455 0.010503 0.010652 0.010970 0.011197 0.011312 0.011515 Highest eigenvalues 2.176618 2.181579 2.222627 2.244242 2.309983 2.335865 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -133.9046099 -0.133905E+03 0.227E-02 0.29 0.0 T 2 -133.9046094 0.413326E-06 0.197E-02 0.29 1.0 T 3 -133.9046083 0.118476E-05 0.189E-02 0.29 1.0 T 4 -133.9045988 0.948508E-05 0.224E-02 0.29 1.0 T 5 -133.9046102 -0.113916E-04 0.350E-03 0.29 3.3 T 6 -133.9046104 -0.256545E-06 0.150E-03 0.29 7.7 T 7 -133.9046104 -0.112281E-07 0.715E-04 0.29 16.1 T 8 -133.9046104 0.205389E-07 0.913E-04 0.29 12.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.028 sec * total energy : -132.2075394 Eh change -0.1217186E-04 Eh gradient norm : 0.0005275 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0200448 α lambda -0.2809160E-06 maximum displ.: 0.0120813 α in ANC's #1, #5, #6, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -133.9044324 -0.133904E+03 0.575E-03 0.29 0.0 T 2 -133.9044316 0.805495E-06 0.683E-03 0.29 1.7 T 3 -133.9044316 0.206164E-07 0.808E-03 0.29 1.4 T 4 -133.9044317 -0.758751E-07 0.491E-03 0.29 2.3 T 5 -133.9044325 -0.864462E-06 0.102E-03 0.29 11.3 T 6 -133.9044325 0.129288E-08 0.574E-04 0.29 20.0 T 7 -133.9044325 -0.574767E-08 0.320E-04 0.29 35.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -132.2075427 Eh change -0.3311186E-05 Eh gradient norm : 0.0003486 Eh/α predicted -0.1414414E-05 ( -57.28%) displ. norm : 0.0730800 α lambda -0.8056739E-05 maximum displ.: 0.0407761 α in ANC's #1, #5, #6, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0694512 Eh -43.5813 kcal/mol total RMSD : 1.2982100 a0 0.6870 Å total power (kW/mol): -2.6815320 (step) -17.5863 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 10.369 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.329 sec ( 3.169%) ANC generation ... 0 min, 0.022 sec ( 0.214%) coordinate transformation ... 0 min, 0.004 sec ( 0.034%) single point calculation ... 0 min, 9.935 sec ( 95.817%) optimization log ... 0 min, 0.029 sec ( 0.277%) hessian update ... 0 min, 0.003 sec ( 0.031%) rational function ... 0 min, 0.025 sec ( 0.245%) ================ final structure: ================ 76 xtb: 6.5.1 (b24c23e) N -1.84056767163617 1.77258713925469 4.92964457284181 Mo -3.73144003606399 2.30643021640293 4.89512878316196 N -5.40650528863604 2.20116265683505 5.93821060605142 C -5.39160142462478 1.79053107460024 7.33738945566148 C -3.93011283446441 1.58804853937800 7.75601144428827 N -3.06848628738221 2.52079231886602 6.99564984920255 C -1.62969366354137 2.19341584537475 7.20849433889109 C -0.87575745925196 2.29422398465705 5.86521679377605 C -3.34266209543176 3.91232565285747 7.43155579960061 C -3.08900021270063 4.85966317087792 6.26734343968254 N -3.71258004697577 4.28066689190334 5.08162807322525 H -0.63056930947332 3.32694043481132 5.60170260864830 H 0.04399643935053 1.70045201399206 5.89047360003492 H -1.17946283122095 2.85023046410062 7.95690966018619 H -1.54958307325435 1.16310981955732 7.56900074281039 H -3.51881684303220 5.84589523517287 6.46799414616435 H -2.01851189725513 4.98920396927546 6.07166274800911 H -4.39233047532783 4.00829399230252 7.72225045059821 H -2.73014413210222 4.18372949558286 8.29707455716377 H -5.95755483011092 0.85891644297901 7.46343010504443 H -5.90517683185568 2.55196918622009 7.93901259270271 H -3.62345319521902 0.56160228065466 7.51732702812096 H -3.81987402600595 1.74329505086350 8.83604230628115 C -1.92812936845342 0.46782129764488 4.68064690870508 N -3.22208449239540 0.10103003677482 4.66905275007528 C -3.72945303075864 -1.08939367380067 4.38091307138328 O -5.04192995285050 -1.18319170001796 4.20625009790609 C -3.00089828787014 -2.34388126055260 4.26186472860659 C -3.48256898144606 -3.32888447881500 3.38733890829357 C -2.81723162656085 -4.53181198749249 3.25956388338466 C -1.67343948472264 -4.79110664423850 4.00057638121458 C -1.22021846640957 -3.82861941104883 4.88999350858196 Br 0.33762142386390 -4.17300881831847 5.96019661167611 C -1.86647183006567 -2.61614575677258 5.03615061966554 C -4.49882469864241 5.09808449953804 4.38075247207761 N -4.92335070936158 6.23274125793576 4.81574085249226 C -5.73672097349359 7.02846201545190 4.04717485515164 O -5.62998180608846 7.13439526328822 2.83469749430960 C -6.73800448410103 7.78208467092630 4.84523416923198 C -7.60181243639184 8.67030330213938 4.20743432660499 C -8.56190100122294 9.35182062007290 4.93338426577167 C -8.67904891026337 9.15263329572299 6.30013246152072 C -7.81782768719559 8.26414364869150 6.92182973187281 Br -7.95887773839803 7.97284015932184 8.79890098934661 C -6.84783088091070 7.57950579659510 6.21806382122652 C -6.53389454207769 2.75733741889812 5.49579143669381 N -7.53640958930162 3.05798562723799 6.25051934459398 C -8.61288094401794 3.68940109717038 5.65206756618258 O -8.85996232389317 3.62015163009968 4.45738634422360 C -9.44012932879631 4.45917822316923 6.60845575432727 C -9.39425403738299 4.21976929015577 7.97998999676290 C -10.18560677567883 4.96273551922346 8.83689750703576 C -11.01380903876906 5.95818844443471 8.34382871405304 C -11.04528166389521 6.19283842373633 6.97810050601391 Br -12.17057095584111 7.58059160690505 6.28586557349091 C -10.27808364320605 5.45086379388457 6.10302538321740 H -1.07249430356929 -0.18662116842305 4.52115074954122 H -4.36742487579299 -3.12901152787856 2.80524565157591 H -3.18762099484893 -5.28141257677745 2.57807081875737 H -1.15203196190808 -5.72977238928497 3.89879953626705 H -1.52130348993873 -1.92432886426025 5.78627978738170 H -4.86308865145054 4.69126266521546 3.42454286745762 H -7.50368916324082 8.81245852641943 3.14147442127910 H -9.23063171070352 10.03946583880126 4.43916676581756 H -9.43037751596363 9.67893022168050 6.86873245040856 H -6.18065925089353 6.89507794316559 6.71635444160028 H -6.53706494831143 3.02363783947895 4.42274312785758 H -8.74814287099711 3.44376357556657 8.35571115281809 H -10.15641722880705 4.77980656144271 9.89936494790433 H -11.62236661578616 6.54906231772956 9.01036117830241 H -10.30685821267753 5.62756039796056 5.03771357809340 N -4.07156048978752 2.24592107690752 3.18662842987207 N -4.24526322899267 2.20033696499971 1.92161101873885 H -5.14214216880269 2.47179031807802 1.51789033361693 H -5.49962271096958 -0.32633167884479 4.25296661927075 H -3.43974931373184 2.20860287354504 1.29431938558921 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9651 N1-C8=1.4416 N1-C24=1.3312 Mo2-N1=1.9651 Mo2-N3=1.9761 Mo2-N6=2.2131 Mo2-N11=1.9831 Mo2-C24=2.5843 Mo2-N25=2.2747 Mo2-N72=1.7431 N3-Mo2=1.9761 N3-C4=1.4583 N3-C46=1.3327 C4-N3=1.4583 C4-C5=1.5337 C4-H20=1.0973 C4-H21=1.0980 C5-C4=1.5337 C5-N6=1.4801 C5-H22=1.0975 C5-H23=1.0967 N6-Mo2=2.2131 N6-C5=1.4801 N6-C7=1.4908 N6-C9=1.4838 C7-N6=1.4908 C7-C8=1.5437 C7-H14=1.0928 C7-H15=1.0945 C8-N1=1.4416 C8-C7=1.5437 C8-H12=1.0936 C8-H13=1.0951 C9-N6=1.4838 C9-C10=1.5222 C9-H18=1.0934 C9-H19=1.0945 C10-C9=1.5222 C10-N11=1.4595 C10-H16=1.0944 C10-H17=1.0959 N11-Mo2=1.9831 N11-C10=1.4595 N11-C35=1.3333 H12-C8=1.0936 H13-C8=1.0951 H14-C7=1.0928 H15-C7=1.0945 H16-C10=1.0944 H17-C10=1.0959 H18-C9=1.0934 H19-C9=1.0945 H20-C4=1.0973 H21-C4=1.0980 H22-C5=1.0975 H23-C5=1.0967 C24-N1=1.3312 C24-Mo2=2.5843 C24-N25=1.3450 C24-H57=1.0890 N25-Mo2=2.2747 N25-C24=1.3450 N25-C26=1.3257 C26-N25=1.3257 C26-O27=1.3274 C26-C28=1.4556 O27-C26=1.3274 O27-H75=0.9726 C28-C26=1.4556 C28-C29=1.4025 C28-C34=1.4002 C29-C28=1.4025 C29-C30=1.3806 C29-H58=1.0778 C30-C29=1.3806 C30-C31=1.3873 C30-H59=1.0787 C31-C30=1.3873 C31-C32=1.3867 C31-H60=1.0786 C32-C31=1.3867 C32-Br33=1.9211 C32-C34=1.3817 Br33-C32=1.9211 C34-C28=1.4002 C34-C32=1.3817 C34-H61=1.0772 C35-N11=1.3333 C35-N36=1.2872 C35-H62=1.1011 N36-C35=1.2872 N36-C37=1.3731 C37-N36=1.3731 C37-O38=1.2218 C37-C39=1.4857 O38-C37=1.2218 C39-C37=1.4857 C39-C40=1.3935 C39-C45=1.3920 C40-C39=1.3935 C40-C41=1.3832 C40-H63=1.0799 C41-C40=1.3832 C41-C42=1.3861 C41-H64=1.0790 C42-C41=1.3861 C42-C43=1.3848 C42-H65=1.0793 C43-C42=1.3848 C43-Br44=1.9048 C43-C45=1.3802 Br44-C43=1.9048 C45-C39=1.3920 C45-C43=1.3802 C45-H66=1.0779 C46-N3=1.3327 C46-N47=1.2904 C46-H67=1.1056 N47-C46=1.2904 N47-C48=1.3841 C48-N47=1.3841 C48-O49=1.2219 C48-C50=1.4804 O49-C48=1.2219 C50-C48=1.4804 C50-C51=1.3930 C50-C56=1.3932 C51-C50=1.3930 C51-C52=1.3829 C51-H68=1.0774 C52-C51=1.3829 C52-C53=1.3856 C52-H69=1.0785 C53-C52=1.3856 C53-C54=1.3861 C53-H70=1.0788 C54-C53=1.3861 C54-Br55=1.9161 C54-C56=1.3802 Br55-C54=1.9161 C56-C50=1.3932 C56-C54=1.3802 C56-H71=1.0802 H57-C24=1.0890 H58-C29=1.0778 H59-C30=1.0787 H60-C31=1.0786 H61-C34=1.0772 H62-C35=1.1011 H63-C40=1.0799 H64-C41=1.0790 H65-C42=1.0793 H66-C45=1.0779 H67-C46=1.1056 H68-C51=1.0774 H69-C52=1.0785 H70-C53=1.0788 H71-C56=1.0802 N72-Mo2=1.7431 N72-N73=1.2777 N73-N72=1.2777 N73-H74=1.0203 N73-H76=1.0210 H74-N73=1.0203 H75-O27=0.9726 H76-N73=1.0210 C H Rav=1.0882 sigma=0.0091 Rmin=1.0772 Rmax=1.1056 27 C C Rav=1.4167 sigma=0.0529 Rmin=1.3802 Rmax=1.5437 24 N H Rav=1.0207 sigma=0.0003 Rmin=1.0203 Rmax=1.0210 2 N C Rav=1.3878 sigma=0.0712 Rmin=1.2872 Rmax=1.4908 15 N N Rav=1.2777 sigma=0.0000 Rmin=1.2777 Rmax=1.2777 1 O H Rav=0.9726 sigma=0.0000 Rmin=0.9726 Rmax=0.9726 1 O C Rav=1.2570 sigma=0.0497 Rmin=1.2218 Rmax=1.3274 3 Br C Rav=1.9140 sigma=0.0068 Rmin=1.9048 Rmax=1.9211 3 Mo C Rav=2.5843 sigma=0.0000 Rmin=2.5843 Rmax=2.5843 1 Mo N Rav=2.0259 sigma=0.1756 Rmin=1.7431 Rmax=2.2747 6 selected bond angles (degree) -------------------- C8-N1-Mo2=123.85 C24-N1-Mo2=101.52 C24-N1-C8=121.34 N3-Mo2-N1=142.36 N6-Mo2-N1= 73.82 N6-Mo2-N3= 76.00 N11-Mo2-N1=105.05 N11-Mo2-N3= 90.66 N11-Mo2-N6= 79.13 C24-Mo2-N1= 30.31 C24-Mo2-N3=126.68 C24-Mo2-N6= 86.48 C24-Mo2-N11=135.19 N25-Mo2-N1= 61.50 N25-Mo2-N3=100.99 N25-Mo2-N6= 96.96 N25-Mo2-N11=166.51 N25-Mo2-C24= 31.32 N72-Mo2-N1=101.28 N72-Mo2-N3=110.50 N72-Mo2-N6=172.81 N72-Mo2-N11= 97.39 N72-Mo2-C24= 91.73 N72-Mo2-N25= 84.99 C4-N3-Mo2=120.85 C46-N3-Mo2=121.31 C46-N3-C4=116.40 C5-C4-N3=107.99 H20-C4-N3=110.12 H20-C4-C5=110.37 H21-C4-N3=109.01 H21-C4-C5=112.81 H21-C4-H20=106.53 N6-C5-C4=109.35 H22-C5-C4=109.29 H22-C5-N6=108.36 H23-C5-C4=110.24 H23-C5-N6=110.99 H23-C5-H22=108.57 C5-N6-Mo2=104.61 C7-N6-Mo2=113.79 C7-N6-C5=110.49 C9-N6-Mo2=108.32 C9-N6-C5=109.42 C9-N6-C7=110.02 C8-C7-N6=109.44 H14-C7-N6=111.31 H14-C7-C8=110.82 H15-C7-N6=108.93 H15-C7-C8=108.20 H15-C7-H14=108.06 C7-C8-N1=102.37 H12-C8-N1=109.59 H12-C8-C7=112.39 H13-C8-N1=112.39 H13-C8-C7=110.78 H13-C8-H12=109.22 C10-C9-N6=109.16 H18-C9-N6=109.74 H18-C9-C10=107.98 H19-C9-N6=111.19 H19-C9-C10=110.93 H19-C9-H18=107.77 N11-C10-C9=107.65 H16-C10-C9=110.80 H16-C10-N11=109.80 H17-C10-C9=111.89 H17-C10-N11=108.61 H17-C10-H16=108.05 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=292.88 N3-Mo2-N1-C24= 73.76 N6-Mo2-N1-C8=330.81 N6-Mo2-N1-C24=111.69 N11-Mo2-N1-C8= 44.47 N11-Mo2-N1-C24=185.35 C24-Mo2-N1-C8=219.12 N25-Mo2-N1-C8=223.29 N25-Mo2-N1-C24= 4.17 N72-Mo2-N1-C8=145.39 N72-Mo2-N1-C24=286.27 C4-N3-Mo2-N1= 13.72 C4-N3-Mo2-N6=336.24 C4-N3-Mo2-N11=257.61 C4-N3-Mo2-C24= 50.90 C4-N3-Mo2-N25= 70.76 C4-N3-Mo2-N72=159.48 C46-N3-Mo2-N1=179.54 C46-N3-Mo2-N6=142.06 C46-N3-Mo2-N11= 63.43 C46-N3-Mo2-C24=216.72 C46-N3-Mo2-N25=236.58 C46-N3-Mo2-N72=325.29 C5-C4-N3-Mo2= 3.52 C5-C4-N3-C46=197.04 H20-C4-N3-Mo2=242.95 H20-C4-N3-C46= 76.46 H21-C4-N3-Mo2=126.41 H21-C4-N3-C46=319.93 N6-C5-C4-N3= 31.31 N6-C5-C4-H20=151.73 N6-C5-C4-H21=270.77 H22-C5-C4-N3=272.84 H22-C5-C4-H20= 33.26 H22-C5-C4-H21=152.31 H23-C5-C4-N3=153.59 H23-C5-C4-H20=274.01 H23-C5-C4-H21= 33.05 C5-N6-Mo2-N1=241.03 C5-N6-Mo2-N3= 38.26 C5-N6-Mo2-N11=131.70 C5-N6-Mo2-C24=269.05 C5-N6-Mo2-N25=298.62 C5-N6-Mo2-N72=193.30 C7-N6-Mo2-N1= 1.71 C7-N6-Mo2-N3=158.94 C7-N6-Mo2-N11=252.38 C7-N6-Mo2-C24= 29.73 C7-N6-Mo2-N25= 59.30 C7-N6-Mo2-N72=313.98 C9-N6-Mo2-N1=124.39 C9-N6-Mo2-N3=281.63 C9-N6-Mo2-N11= 15.06 C9-N6-Mo2-C24=152.42 C9-N6-Mo2-N25=181.99 C9-N6-Mo2-N72= 76.67 Mo2-N6-C5-C4=312.37 Mo2-N6-C5-H22= 71.41 Mo2-N6-C5-H23=190.54 C7-N6-C5-C4=189.52 C7-N6-C5-H22=308.57 C7-N6-C5-H23= 67.69 C9-N6-C5-C4= 68.24 C9-N6-C5-H22=187.28 C9-N6-C5-H23=306.41 C8-C7-N6-Mo2= 20.64 C8-C7-N6-C5=137.96 C8-C7-N6-C9=258.89 H14-C7-N6-Mo2=143.48 H14-C7-N6-C5=260.80 H14-C7-N6-C9= 21.73 H15-C7-N6-Mo2=262.53 H15-C7-N6-C5= 19.85 H15-C7-N6-C9=140.78 C7-C8-N1-Mo2= 46.71 C7-C8-N1-C24=273.08 H12-C8-N1-Mo2=287.24 H12-C8-N1-C24=153.61 H13-C8-N1-Mo2=165.59 H13-C8-N1-C24= 31.97 N1-C8-C7-N6=322.46 N1-C8-C7-H14=199.33 N1-C8-C7-H15= 81.02 H12-C8-C7-N6= 79.95 H12-C8-C7-H14=316.83 H12-C8-C7-H15=198.52 H13-C8-C7-N6=202.44 H13-C8-C7-H14= 79.31 H13-C8-C7-H15=321.01 C10-C9-N6-Mo2=323.29 C10-C9-N6-C5=209.81 C10-C9-N6-C7= 88.24 H18-C9-N6-Mo2= 81.44 H18-C9-N6-C5=327.97 H18-C9-N6-C7=206.39 H19-C9-N6-Mo2=200.59 H19-C9-N6-C5= 87.11 H19-C9-N6-C7=325.53 N11-C10-C9-N6= 45.46 N11-C10-C9-H18=286.21 N11-C10-C9-H19=168.32 H16-C10-C9-N6=165.54 H16-C10-C9-H18= 46.28 H16-C10-C9-H19=288.40 H17-C10-C9-N6=286.20 H17-C10-C9-H18=166.94 H17-C10-C9-H19= 49.05 CMA Distance (Angstroems) --------------------------- R(CMA): 5.7360 ------------------------------------------------- | 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 -133.9044325 -0.133904E+03 0.276E-04 0.29 0.0 T 2 -133.9044325 0.275054E-07 0.126E-03 0.29 9.1 T 3 -133.9044325 -0.286909E-07 0.181E-04 0.29 63.5 T 4 -133.9044325 -0.720860E-09 0.956E-05 0.29 120.0 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8616523 -23.4468 ... ... ... ... 114 2.0000 -0.4278337 -11.6419 115 2.0000 -0.4254411 -11.5768 116 2.0000 -0.4238360 -11.5332 117 2.0000 -0.4206931 -11.4476 118 2.0000 -0.4193772 -11.4118 119 2.0000 -0.4181724 -11.3791 120 0.9965 -0.3726285 -10.1397 (HOMO) 121 0.0035 -0.3619006 -9.8478 (LUMO) 122 -0.3224263 -8.7737 123 -0.3119677 -8.4891 124 -0.3052479 -8.3062 125 -0.2994065 -8.1473 ... ... ... 234 1.4277217 38.8503 ------------------------------------------------------------- HL-Gap 0.0107278 Eh 0.2919 eV Fermi-level -0.3812609 Eh -10.3746 eV SCC (total) 0 d, 0 h, 0 min, 0.091 sec SCC setup ... 0 min, 0.006 sec ( 6.703%) Dispersion ... 0 min, 0.001 sec ( 1.210%) classical contributions ... 0 min, 0.000 sec ( 0.160%) integral evaluation ... 0 min, 0.008 sec ( 8.355%) iterations ... 0 min, 0.047 sec ( 51.461%) molecular gradient ... 0 min, 0.028 sec ( 30.767%) printout ... 0 min, 0.001 sec ( 1.293%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -132.207542739739 Eh :: :: total w/o Gsasa/hb -132.161562170824 Eh :: :: gradient norm 0.000347765823 Eh/a0 :: :: HOMO-LUMO gap 0.291918911145 eV :: ::.................................................:: :: SCC energy -133.904432529277 Eh :: :: -> isotropic ES 0.260548013784 Eh :: :: -> anisotropic ES -0.015728529289 Eh :: :: -> anisotropic XC 0.065583111931 Eh :: :: -> dispersion -0.115315043220 Eh :: :: -> Gsolv -0.119193991016 Eh :: :: -> Gelec -0.073213422101 Eh :: :: -> Gsasa -0.050504448786 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.692996423425 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000014 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00035 estimated CPU time 33.13 min estimated wall time 2.76 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.61 7.89 11.21 12.80 18.86 24.79 eigval : 26.54 30.04 32.94 42.67 44.71 48.18 eigval : 54.39 58.41 69.13 81.37 91.06 102.42 eigval : 108.77 115.84 116.71 128.08 131.00 156.14 eigval : 159.01 166.56 167.64 171.07 174.54 184.31 eigval : 192.86 201.33 210.52 218.49 238.96 242.47 eigval : 253.16 266.37 266.91 269.49 281.28 283.96 eigval : 285.30 296.56 297.90 309.92 318.39 332.35 eigval : 358.79 363.44 369.37 372.03 375.14 386.26 eigval : 389.48 391.97 402.66 405.17 413.20 432.01 eigval : 440.65 453.83 457.47 462.51 481.54 485.40 eigval : 496.30 502.50 516.92 527.42 549.93 563.46 eigval : 595.26 604.66 604.94 610.35 616.47 619.42 eigval : 634.92 636.51 643.42 646.64 648.71 655.18 eigval : 661.32 704.34 706.72 725.89 728.40 731.63 eigval : 791.80 795.31 796.80 799.32 805.23 852.16 eigval : 855.53 860.70 873.84 880.58 882.40 894.64 eigval : 899.63 901.13 903.54 906.27 907.01 925.30 eigval : 929.29 930.46 932.94 963.06 967.87 970.12 eigval : 981.67 985.83 1018.90 1030.22 1036.27 1056.03 eigval : 1061.28 1071.53 1074.73 1085.14 1091.36 1093.42 eigval : 1093.80 1102.49 1110.71 1114.63 1116.45 1122.70 eigval : 1124.48 1132.75 1137.57 1139.16 1146.24 1157.59 eigval : 1171.63 1174.10 1178.56 1179.70 1183.23 1193.24 eigval : 1206.61 1212.58 1215.60 1245.57 1246.61 1247.64 eigval : 1254.27 1268.70 1271.71 1277.64 1288.76 1292.52 eigval : 1294.32 1301.23 1317.93 1322.32 1323.86 1335.76 eigval : 1338.10 1349.70 1372.57 1386.02 1398.33 1405.43 eigval : 1409.92 1410.29 1429.97 1436.69 1436.85 1438.77 eigval : 1444.04 1444.73 1446.29 1460.54 1462.21 1470.67 eigval : 1480.67 1520.28 1535.85 1549.05 1559.84 1561.15 eigval : 1562.93 1573.01 1577.55 1581.59 1652.33 1653.88 eigval : 2776.15 2819.12 2903.68 2923.25 2924.55 2930.77 eigval : 2936.13 2947.22 2949.98 2955.29 2956.16 2964.80 eigval : 2968.45 2969.83 2980.01 3091.64 3091.76 3097.60 eigval : 3100.15 3101.06 3106.38 3109.11 3110.55 3114.46 eigval : 3117.75 3118.72 3120.79 3240.79 3268.69 3374.37 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8616523 -23.4468 ... ... ... ... 108 2.0000 -0.4384270 -11.9302 109 2.0000 -0.4377660 -11.9122 110 2.0000 -0.4363986 -11.8750 111 2.0000 -0.4348658 -11.8333 112 2.0000 -0.4309800 -11.7276 113 2.0000 -0.4282200 -11.6525 114 2.0000 -0.4278337 -11.6419 115 2.0000 -0.4254411 -11.5768 116 2.0000 -0.4238361 -11.5332 117 2.0000 -0.4206929 -11.4476 118 2.0000 -0.4193772 -11.4118 119 2.0000 -0.4181724 -11.3790 120 0.9965 -0.3726281 -10.1397 (HOMO) 121 0.0035 -0.3619004 -9.8478 (LUMO) 122 -0.3224262 -8.7737 123 -0.3119677 -8.4891 124 -0.3052478 -8.3062 125 -0.2994063 -8.1473 126 -0.2859548 -7.7812 127 -0.2793186 -7.6006 128 -0.2667148 -7.2577 129 -0.2648595 -7.2072 130 -0.2600266 -7.0757 131 -0.2566623 -6.9841 ... ... ... 234 1.4277216 38.8503 ------------------------------------------------------------- HL-Gap 0.0107277 Eh 0.2919 eV Fermi-level -0.3812607 Eh -10.3746 eV # Z covCN q C6AA α(0) 1 7 N 2.739 -0.166 24.591 7.365 2 42 Mo 6.301 0.433 368.303 39.472 3 7 N 2.683 -0.204 25.441 7.491 4 6 C 3.832 -0.006 20.669 6.468 5 6 C 3.858 -0.016 20.816 6.489 6 7 N 3.530 -0.135 23.923 7.264 7 6 C 3.790 -0.022 20.973 6.522 8 6 C 3.812 -0.005 20.662 6.470 9 6 C 3.819 -0.020 20.919 6.509 10 6 C 3.854 -0.011 20.734 6.476 11 7 N 2.684 -0.204 25.437 7.491 12 1 H 0.924 0.104 1.748 2.067 13 1 H 0.924 0.104 1.753 2.071 14 1 H 0.924 0.109 1.702 2.040 15 1 H 0.924 0.097 1.811 2.104 16 1 H 0.924 0.095 1.830 2.115 17 1 H 0.924 0.097 1.813 2.106 18 1 H 0.924 0.088 1.899 2.155 19 1 H 0.924 0.104 1.753 2.071 20 1 H 0.924 0.102 1.771 2.081 21 1 H 0.923 0.093 1.849 2.127 22 1 H 0.924 0.097 1.816 2.107 23 1 H 0.924 0.104 1.746 2.066 24 6 C 3.337 0.086 23.746 7.714 25 7 N 2.652 -0.189 25.100 7.441 26 6 C 2.772 0.226 23.247 7.897 27 8 O 1.661 -0.309 19.164 5.910 28 6 C 2.972 0.005 27.902 8.665 29 6 C 2.922 -0.019 28.473 8.750 30 6 C 2.920 -0.015 28.393 8.738 31 6 C 2.977 -0.020 28.502 8.757 32 6 C 2.913 0.099 25.811 8.331 33 35 Br 1.053 -0.174 189.868 22.217 34 6 C 2.992 -0.037 28.910 8.820 35 6 C 2.930 0.173 24.276 8.080 36 7 N 1.838 -0.293 28.437 7.903 37 6 C 2.797 0.291 22.066 7.695 38 8 O 0.858 -0.457 22.846 6.408 39 6 C 2.980 -0.017 28.430 8.746 40 6 C 2.922 -0.020 28.508 8.756 41 6 C 2.921 -0.022 28.546 8.762 42 6 C 2.989 -0.025 28.616 8.775 43 6 C 2.917 0.083 26.161 8.387 44 35 Br 1.074 -0.166 189.635 22.204 45 6 C 3.003 -0.034 28.842 8.810 46 6 C 2.980 0.167 24.399 8.102 47 7 N 1.837 -0.298 28.558 7.919 48 6 C 2.818 0.292 22.049 7.694 49 8 O 0.857 -0.460 22.921 6.419 50 6 C 2.981 -0.015 28.385 8.739 51 6 C 2.920 -0.024 28.599 8.770 52 6 C 2.922 -0.019 28.474 8.751 53 6 C 2.984 -0.022 28.542 8.763 54 6 C 2.915 0.087 26.065 8.372 55 35 Br 1.058 -0.183 190.131 22.233 56 6 C 2.994 -0.026 28.652 8.781 57 1 H 0.925 0.105 1.740 2.063 58 1 H 0.926 0.084 1.941 2.179 59 1 H 0.926 0.077 2.013 2.219 60 1 H 0.926 0.075 2.028 2.227 61 1 H 0.926 0.084 1.941 2.179 62 1 H 0.923 0.034 2.532 2.489 63 1 H 0.926 0.060 2.194 2.316 64 1 H 0.926 0.064 2.152 2.294 65 1 H 0.926 0.070 2.088 2.260 66 1 H 0.926 0.069 2.092 2.262 67 1 H 0.922 0.043 2.414 2.430 68 1 H 0.926 0.078 2.003 2.213 69 1 H 0.926 0.077 2.011 2.217 70 1 H 0.926 0.075 2.035 2.231 71 1 H 0.926 0.054 2.269 2.355 72 7 N 1.837 -0.240 27.113 7.717 73 7 N 2.737 -0.035 21.922 6.954 74 1 H 0.860 0.186 1.183 1.704 75 1 H 0.804 0.344 0.602 1.219 76 1 H 0.860 0.194 1.139 1.672 Mol. C6AA /au·bohr⁶ : 97083.561167 Mol. C8AA /au·bohr⁸ : 3107763.587967 Mol. α(0) /au : 498.634262 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 3.422 -- 24 C 1.350 8 C 0.975 2 Mo 0.856 2 42 Mo 6.852 -- 72 N 1.867 11 N 0.862 1 N 0.856 3 N 0.848 25 N 0.476 6 N 0.429 73 N 0.342 24 C 0.119 3 7 N 3.450 -- 46 C 1.319 4 C 0.976 2 Mo 0.848 47 N 0.102 4 6 C 3.964 -- 5 C 0.989 3 N 0.976 21 H 0.943 20 H 0.943 5 6 C 3.960 -- 4 C 0.989 6 N 0.964 23 H 0.960 22 H 0.939 6 7 N 3.466 -- 5 C 0.964 7 C 0.961 9 C 0.959 2 Mo 0.429 7 6 C 3.945 -- 8 C 0.967 6 N 0.961 15 H 0.957 14 H 0.955 8 6 C 3.944 -- 1 N 0.975 7 C 0.967 13 H 0.955 12 H 0.941 9 6 C 3.956 -- 10 C 0.992 6 N 0.959 19 H 0.956 18 H 0.948 10 6 C 3.966 -- 9 C 0.992 11 N 0.974 16 H 0.952 17 H 0.936 11 7 N 3.445 -- 35 C 1.321 10 C 0.974 2 Mo 0.862 36 N 0.105 12 1 H 0.987 -- 8 C 0.941 13 1 H 0.988 -- 8 C 0.955 14 1 H 0.986 -- 7 C 0.955 15 1 H 0.990 -- 7 C 0.957 16 1 H 0.989 -- 10 C 0.952 17 1 H 0.987 -- 10 C 0.936 18 1 H 0.992 -- 9 C 0.948 19 1 H 0.988 -- 9 C 0.956 20 1 H 0.988 -- 4 C 0.943 21 1 H 0.989 -- 4 C 0.943 22 1 H 0.990 -- 5 C 0.939 23 1 H 0.987 -- 5 C 0.960 24 6 C 3.775 -- 1 N 1.350 25 N 1.268 57 H 0.914 2 Mo 0.119 25 7 N 3.434 -- 26 C 1.339 24 C 1.268 2 Mo 0.476 26 6 C 3.743 -- 25 N 1.339 27 O 1.169 28 C 1.082 27 8 O 2.198 -- 26 C 1.169 75 H 0.840 28 6 C 3.976 -- 34 C 1.348 29 C 1.342 26 C 1.082 29 6 C 3.942 -- 30 C 1.462 28 C 1.342 58 H 0.963 30 6 C 3.986 -- 29 C 1.462 31 C 1.420 59 H 0.964 31 6 C 3.946 -- 30 C 1.420 32 C 1.394 60 H 0.965 32 6 C 3.937 -- 34 C 1.430 31 C 1.394 33 Br 0.986 33 35 Br 1.122 -- 32 C 0.986 34 6 C 3.952 -- 32 C 1.430 28 C 1.348 61 H 0.958 35 6 C 3.954 -- 36 N 1.568 11 N 1.321 62 H 0.893 36 7 N 3.102 -- 35 C 1.568 37 C 1.151 38 O 0.115 11 N 0.105 37 6 C 3.930 -- 38 O 1.683 36 N 1.151 39 C 1.007 38 8 O 1.976 -- 37 C 1.683 36 N 0.115 39 6 C 3.986 -- 40 C 1.385 45 C 1.383 37 C 1.007 42 C 0.100 40 6 C 3.985 -- 41 C 1.449 39 C 1.385 63 H 0.966 41 6 C 3.988 -- 40 C 1.449 42 C 1.431 64 H 0.966 45 C 0.106 42 6 C 3.985 -- 41 C 1.431 43 C 1.406 65 H 0.966 39 C 0.100 43 6 C 3.941 -- 45 C 1.429 42 C 1.406 44 Br 0.974 44 35 Br 1.102 -- 43 C 0.974 45 6 C 3.986 -- 43 C 1.429 39 C 1.383 66 H 0.961 41 C 0.106 46 6 C 3.956 -- 47 N 1.562 3 N 1.319 67 H 0.880 47 7 N 3.050 -- 46 C 1.562 48 C 1.123 3 N 0.102 49 O 0.101 48 6 C 3.925 -- 49 O 1.690 47 N 1.123 50 C 1.015 49 8 O 1.981 -- 48 C 1.690 47 N 0.101 50 6 C 3.985 -- 51 C 1.381 56 C 1.378 48 C 1.015 51 6 C 3.984 -- 52 C 1.450 50 C 1.381 68 H 0.963 52 6 C 3.987 -- 51 C 1.450 53 C 1.430 69 H 0.964 56 C 0.105 53 6 C 3.981 -- 52 C 1.430 54 C 1.402 70 H 0.965 54 6 C 3.934 -- 56 C 1.429 53 C 1.402 55 Br 0.973 55 35 Br 1.105 -- 54 C 0.973 56 6 C 3.986 -- 54 C 1.429 50 C 1.378 71 H 0.965 52 C 0.105 57 1 H 0.988 -- 24 C 0.914 58 1 H 0.992 -- 29 C 0.963 59 1 H 0.993 -- 30 C 0.964 60 1 H 0.994 -- 31 C 0.965 61 1 H 0.993 -- 34 C 0.958 62 1 H 0.997 -- 35 C 0.893 63 1 H 0.995 -- 40 C 0.966 64 1 H 0.995 -- 41 C 0.966 65 1 H 0.995 -- 42 C 0.966 66 1 H 0.995 -- 45 C 0.961 67 1 H 0.996 -- 46 C 0.880 68 1 H 0.993 -- 51 C 0.963 69 1 H 0.993 -- 52 C 0.964 70 1 H 0.994 -- 53 C 0.965 71 1 H 0.997 -- 56 C 0.965 72 7 N 3.380 -- 2 Mo 1.867 73 N 1.308 73 7 N 3.502 -- 72 N 1.308 74 H 0.917 76 H 0.912 2 Mo 0.342 74 1 H 0.963 -- 73 N 0.917 75 1 H 0.880 -- 27 O 0.840 76 1 H 0.959 -- 73 N 0.912 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.145 -0.640 12.218 full: -3.209 -0.725 11.079 29.375 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -103.265 58.858 -86.449 -90.205 44.935 189.714 q+dip: -92.682 56.573 -69.665 -72.211 28.475 162.348 full: -91.170 62.459 -69.680 -72.125 26.455 160.851 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 900.2892150 center of mass at/Å : -5.5364327 3.1745714 5.7876504 moments of inertia/u·Å² : 0.4722627E+04 0.2691276E+05 0.2767663E+05 rotational constants/cm⁻¹ : 0.3569545E-02 0.6263806E-03 0.6090927E-03 * 76 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9650900 2 42 Mo 3 7 N 1.9760934 3 7 N 4 6 C 1.4582669 4 6 C 5 6 C 1.5336860 5 6 C 6 7 N 1.4800545 6 7 N 7 6 C 1.4908396 1 7 N 8 6 C 1.4416170 7 6 C 8 6 C 1.5436894 6 7 N 9 6 C 1.4837627 9 6 C 10 6 C 1.5222298 2 42 Mo 11 7 N 1.9831159 (max) 10 6 C 11 7 N 1.4594553 8 6 C 12 1 H 1.0936455 8 6 C 13 1 H 1.0950573 7 6 C 14 1 H 1.0928124 7 6 C 15 1 H 1.0944923 10 6 C 16 1 H 1.0943751 10 6 C 17 1 H 1.0959093 9 6 C 18 1 H 1.0933971 9 6 C 19 1 H 1.0945142 4 6 C 20 1 H 1.0973129 4 6 C 21 1 H 1.0979519 5 6 C 22 1 H 1.0975439 5 6 C 23 1 H 1.0966864 1 7 N 24 6 C 1.3311954 24 6 C 25 7 N 1.3449872 25 7 N 26 6 C 1.3257286 26 6 C 27 8 O 1.3273663 28 6 C 29 6 C 1.4025098 29 6 C 30 6 C 1.3805923 30 6 C 31 6 C 1.3872974 31 6 C 32 6 C 1.3866702 32 6 C 33 35 Br 1.9211467 28 6 C 34 6 C 1.4002037 32 6 C 34 6 C 1.3817011 11 7 N 35 6 C 1.3332588 35 6 C 36 7 N 1.2871999 36 7 N 37 6 C 1.3731121 37 6 C 38 8 O 1.2217679 39 6 C 40 6 C 1.3935155 40 6 C 41 6 C 1.3831990 41 6 C 42 6 C 1.3861458 42 6 C 43 6 C 1.3847829 43 6 C 44 35 Br 1.9047703 39 6 C 45 6 C 1.3920351 43 6 C 45 6 C 1.3801846 3 7 N 46 6 C 1.3326935 46 6 C 47 7 N 1.2903644 48 6 C 49 8 O 1.2219281 50 6 C 51 6 C 1.3930283 51 6 C 52 6 C 1.3829421 52 6 C 53 6 C 1.3856272 53 6 C 54 6 C 1.3860971 54 6 C 55 35 Br 1.9160701 50 6 C 56 6 C 1.3932221 54 6 C 56 6 C 1.3801724 24 6 C 57 1 H 1.0889654 29 6 C 58 1 H 1.0778460 30 6 C 59 1 H 1.0786669 31 6 C 60 1 H 1.0785722 34 6 C 61 1 H 1.0772399 35 6 C 62 1 H 1.1011491 40 6 C 63 1 H 1.0798644 41 6 C 64 1 H 1.0790310 42 6 C 65 1 H 1.0792540 45 6 C 66 1 H 1.0778930 46 6 C 67 1 H 1.1056034 51 6 C 68 1 H 1.0774094 52 6 C 69 1 H 1.0784954 53 6 C 70 1 H 1.0787678 56 6 C 71 1 H 1.0802496 2 42 Mo 72 7 N 1.7430770 72 7 N 73 7 N 1.2777010 73 7 N 74 1 H 1.0203281 27 8 O 75 1 H 0.9725607 (min) 73 7 N 76 1 H 1.0209877 * 9 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 27 1.0882484 1.1056034 1.0772399 6 C 6 C 21 1.4085491 1.5436894 1.3801724 1 H 7 N 2 1.0206579 1.0209877 1.0203281 6 C 7 N 14 1.3880383 1.4908396 1.2871999 7 N 7 N 1 1.2777010 1.2777010 1.2777010 1 H 8 O 1 0.9725607 0.9725607 0.9725607 6 C 8 O 3 1.2570207 1.3273663 1.2217679 6 C 35 Br 3 1.9139957 1.9211467 1.9047703 7 N 42 Mo 4 1.9168441 1.9831159 1.7430770 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.61 7.89 11.21 12.80 18.86 24.79 eigval : 26.54 30.04 32.94 42.67 44.71 48.18 eigval : 54.39 58.41 69.13 81.37 91.06 102.42 eigval : 108.77 115.84 116.71 128.08 131.00 156.14 eigval : 159.01 166.56 167.64 171.07 174.54 184.31 eigval : 192.86 201.33 210.52 218.49 238.96 242.47 eigval : 253.16 266.37 266.91 269.49 281.28 283.96 eigval : 285.30 296.56 297.90 309.92 318.39 332.35 eigval : 358.79 363.44 369.37 372.03 375.14 386.26 eigval : 389.48 391.97 402.66 405.17 413.20 432.01 eigval : 440.65 453.83 457.47 462.51 481.54 485.40 eigval : 496.30 502.50 516.92 527.42 549.93 563.46 eigval : 595.26 604.66 604.94 610.35 616.47 619.42 eigval : 634.92 636.51 643.42 646.64 648.71 655.18 eigval : 661.32 704.34 706.72 725.89 728.40 731.63 eigval : 791.80 795.31 796.80 799.32 805.23 852.16 eigval : 855.53 860.70 873.84 880.58 882.40 894.64 eigval : 899.63 901.13 903.54 906.27 907.01 925.30 eigval : 929.29 930.46 932.94 963.06 967.87 970.12 eigval : 981.67 985.83 1018.90 1030.22 1036.27 1056.03 eigval : 1061.28 1071.53 1074.73 1085.14 1091.36 1093.42 eigval : 1093.80 1102.49 1110.71 1114.63 1116.45 1122.70 eigval : 1124.48 1132.75 1137.57 1139.16 1146.24 1157.59 eigval : 1171.63 1174.10 1178.56 1179.70 1183.23 1193.24 eigval : 1206.61 1212.58 1215.60 1245.57 1246.61 1247.64 eigval : 1254.27 1268.70 1271.71 1277.64 1288.76 1292.52 eigval : 1294.32 1301.23 1317.93 1322.32 1323.86 1335.76 eigval : 1338.10 1349.70 1372.57 1386.02 1398.33 1405.43 eigval : 1409.92 1410.29 1429.97 1436.69 1436.85 1438.77 eigval : 1444.04 1444.73 1446.29 1460.54 1462.21 1470.67 eigval : 1480.67 1520.28 1535.85 1549.05 1559.84 1561.15 eigval : 1562.93 1573.01 1577.55 1581.59 1652.33 1653.88 eigval : 2776.15 2819.12 2903.68 2923.25 2924.55 2930.77 eigval : 2936.13 2947.22 2949.98 2955.29 2956.16 2964.80 eigval : 2968.45 2969.83 2980.01 3091.64 3091.76 3097.60 eigval : 3100.15 3101.06 3106.38 3109.11 3110.55 3114.46 eigval : 3117.75 3118.72 3120.79 3240.79 3268.69 3374.37 reduced masses (amu) 1: 42.01 2: 41.27 3: 39.55 4: 39.88 5: 42.38 6: 41.51 7: 43.09 8: 50.93 9: 49.87 10: 56.58 11: 41.19 12: 29.65 13: 26.36 14: 27.67 15: 24.60 16: 28.35 17: 30.78 18: 30.57 19: 20.25 20: 14.60 21: 19.95 22: 19.09 23: 16.90 24: 27.57 25: 27.95 26: 18.09 27: 22.76 28: 17.72 29: 21.13 30: 19.73 31: 16.52 32: 17.76 33: 14.39 34: 15.84 35: 17.27 36: 20.72 37: 19.52 38: 20.15 39: 12.89 40: 23.93 41: 17.24 42: 21.94 43: 15.04 44: 28.26 45: 25.00 46: 29.35 47: 24.45 48: 32.17 49: 35.07 50: 15.06 51: 14.57 52: 11.99 53: 14.77 54: 15.18 55: 8.72 56: 15.75 57: 11.94 58: 10.32 59: 12.93 60: 10.04 61: 10.14 62: 13.58 63: 14.80 64: 6.13 65: 9.19 66: 11.51 67: 11.75 68: 10.50 69: 10.28 70: 11.15 71: 14.69 72: 12.69 73: 19.46 74: 16.44 75: 13.99 76: 4.59 77: 10.57 78: 10.26 79: 12.44 80: 11.42 81: 11.56 82: 11.46 83: 12.05 84: 11.70 85: 10.69 86: 10.68 87: 15.51 88: 12.64 89: 23.72 90: 21.76 91: 9.87 92: 10.63 93: 10.95 94: 11.15 95: 10.89 96: 6.39 97: 4.09 98: 6.38 99: 5.01 100: 5.14 101: 11.77 102: 5.83 103: 5.57 104: 9.71 105: 8.81 106: 3.36 107: 3.48 108: 3.40 109: 8.37 110: 3.95 111: 3.94 112: 4.68 113: 6.90 114: 3.74 115: 8.61 116: 3.68 117: 3.59 118: 9.55 119: 10.32 120: 9.66 121: 10.96 122: 10.73 123: 8.30 124: 7.62 125: 8.91 126: 8.84 127: 8.21 128: 8.79 129: 9.02 130: 7.43 131: 5.86 132: 6.41 133: 6.70 134: 4.36 135: 7.17 136: 4.25 137: 6.16 138: 6.48 139: 4.93 140: 10.55 141: 8.16 142: 7.70 143: 6.87 144: 4.25 145: 2.46 146: 2.51 147: 4.20 148: 4.55 149: 2.64 150: 5.04 151: 7.10 152: 5.03 153: 9.12 154: 4.54 155: 3.49 156: 3.75 157: 4.44 158: 10.43 159: 3.95 160: 4.96 161: 4.74 162: 4.00 163: 4.34 164: 3.75 165: 11.80 166: 11.97 167: 11.97 168: 7.17 169: 6.50 170: 3.79 171: 10.95 172: 11.00 173: 9.78 174: 9.88 175: 10.66 176: 9.86 177: 9.56 178: 6.33 179: 9.21 180: 7.04 181: 2.24 182: 2.72 183: 9.89 184: 1.95 185: 1.94 186: 1.94 187: 1.92 188: 14.24 189: 11.52 190: 12.57 191: 11.69 192: 11.74 193: 11.66 194: 12.33 195: 11.67 196: 11.99 197: 13.32 198: 13.32 199: 1.70 200: 1.71 201: 1.93 202: 1.87 203: 1.82 204: 1.57 205: 1.58 206: 1.84 207: 1.81 208: 1.67 209: 1.76 210: 1.68 211: 1.84 212: 1.61 213: 1.68 214: 1.79 215: 1.83 216: 1.84 217: 1.79 218: 1.79 219: 1.91 220: 1.87 221: 1.86 222: 1.83 223: 1.84 224: 1.88 225: 1.87 226: 1.36 227: 2.16 228: 1.85 IR intensities (km·mol⁻¹) 1: 2.89 2: 2.10 3: 0.19 4: 1.35 5: 1.44 6: 0.20 7: 8.68 8: 2.42 9: 0.96 10: 2.32 11: 3.54 12: 1.34 13: 1.93 14: 1.87 15: 3.49 16: 0.11 17: 12.40 18: 2.75 19: 1.50 20: 18.99 21: 1.71 22: 0.89 23: 20.78 24: 21.24 25: 0.70 26: 5.17 27: 4.44 28: 4.43 29: 61.73 30: 1.88 31: 8.23 32: 7.23 33: 2.83 34: 7.94 35: 7.65 36: 2.21 37: 6.70 38: 56.67 39: 30.84 40: 47.11 41: 26.10 42: 6.38 43: 2.07 44: 1.57 45: 9.12 46: 21.22 47: 1.90 48: 1.73 49: 34.91 50: 15.21 51: 1.70 52: 28.15 53: 4.99 54:108.77 55: 38.49 56: 84.04 57: 1.36 58:135.33 59: 35.10 60: 7.77 61: 8.99 62: 36.42 63: 12.42 64:147.78 65:131.54 66: 16.52 67: 7.17 68: 70.15 69: 18.13 70: 35.76 71: 87.07 72: 21.04 73: 38.59 74:103.97 75: 48.27 76:276.10 77: 55.96 78: 6.65 79: 70.81 80: 4.51 81: 8.87 82: 5.85 83: 6.09 84: 7.80 85: 0.95 86: 1.25 87: 50.05 88: 26.15 89: 68.21 90: 15.29 91: 22.15 92: 28.45 93: 83.85 94:105.00 95:159.39 96: 41.59 97: 41.05 98: 41.79 99: 15.23 100: 12.46 101: 19.41 102: 73.81 103: 45.20 104: 14.51 105: 8.85 106: 12.15 107: 5.65 108: 2.41 109: 28.47 110: 58.57 111: 20.85 112:123.75 113:518.25 114: 0.44 115:277.64 116: 1.04 117: 0.06 118: 57.02 119: 17.20 120: 8.56 121: 22.24 122: 61.48 123: 21.90 124: 5.45 125:328.79 126:113.63 127:330.39 128:316.22 129:189.07 130:197.86 131: 6.27 132: 30.19 133: 41.45 134: 2.87 135: 32.92 136: 1.24 137: 35.73 138: 90.35 139: 8.82 140:131.95 141:247.58 142: 33.06 143: 44.74 144:254.18 145:137.50 146: 25.18 147:125.77 148: 2.84 149: 60.06 150: 70.28 151:219.95 152:313.82 153:****** 154:301.00 155: 3.76 156: 43.66 157: 7.32 158:334.56 159: 45.72 160: 29.85 161: 42.84 162: 22.11 163: 10.50 164: 7.79 165: 7.22 166: 1.08 167: 51.32 168: 41.24 169: 5.97 170: 46.17 171: 65.30 172: 10.88 173:255.34 174:551.42 175:482.98 176:200.85 177: 78.37 178:185.58 179: 73.80 180: 54.81 181: 22.38 182: 54.15 183:354.80 184: 34.78 185: 46.04 186: 51.62 187: 80.34 188:787.38 189:345.51 190:881.47 191: 52.48 192:511.34 193:114.82 194:****** 195:104.43 196:****** 197: 35.32 198:799.10 199: 87.67 200:135.38 201: 1.63 202: 4.67 203: 5.25 204: 0.48 205: 31.89 206: 15.83 207: 17.52 208: 26.08 209:187.19 210: 13.81 211: 3.20 212: 34.39 213: 9.51 214: 15.80 215: 44.14 216: 22.49 217: 15.52 218: 4.91 219: 96.18 220: 78.88 221: 1.22 222: 9.29 223: 8.10 224: 2.20 225: 11.14 226:196.80 227: 65.91 228: 82.06 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 inverting freq 1 5.6124296293981129 ................................................... : 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 5.61 -2.73067 ( 0.02%) -1.70440 ( 99.98%) -1.70456 2 7.89 -2.52869 ( 0.06%) -1.60341 ( 99.94%) -1.60399 3 11.21 -2.32102 ( 0.25%) -1.49957 ( 99.75%) -1.50164 4 12.80 -2.24212 ( 0.43%) -1.46011 ( 99.57%) -1.46346 5 18.86 -2.01271 ( 1.98%) -1.34536 ( 98.02%) -1.35860 6 24.79 -1.85080 ( 5.70%) -1.26433 ( 94.30%) -1.29777 7 26.54 -1.81049 ( 7.36%) -1.24415 ( 92.64%) -1.28581 8 30.04 -1.73735 ( 11.52%) -1.20752 ( 88.48%) -1.26856 9 32.94 -1.68277 ( 15.85%) -1.18018 ( 84.15%) -1.25984 10 42.67 -1.52988 ( 34.65%) -1.10353 ( 65.35%) -1.25127 11 44.71 -1.50225 ( 39.00%) -1.08966 ( 61.00%) -1.25059 12 48.18 -1.45819 ( 46.30%) -1.06754 ( 53.70%) -1.24839 13 54.39 -1.38668 ( 58.34%) -1.03160 ( 41.66%) -1.23876 14 58.41 -1.34469 ( 65.07%) -1.01048 ( 34.93%) -1.22794 15 69.13 -1.24569 ( 78.51%) -0.96059 ( 21.49%) -1.18442 16 81.37 -1.15015 ( 87.52%) -0.91229 ( 12.48%) -1.12047 17 91.06 -1.08443 ( 91.67%) -0.87896 ( 8.33%) -1.06730 18 102.42 -1.01602 ( 94.63%) -0.84413 ( 5.37%) -1.00679 19 108.77 -0.98113 ( 95.73%) -0.82630 ( 4.27%) -0.97451 20 115.84 -0.94472 ( 96.65%) -0.80765 ( 3.35%) -0.94012 21 116.71 -0.94040 ( 96.74%) -0.80543 ( 3.26%) -0.93600 22 128.08 -0.88691 ( 97.73%) -0.77790 ( 2.27%) -0.88444 23 131.00 -0.87395 ( 97.92%) -0.77120 ( 2.08%) -0.87181 24 156.14 -0.77400 ( 98.96%) -0.71921 ( 1.04%) -0.77343 25 159.01 -0.76374 ( 99.03%) -0.71382 ( 0.97%) -0.76325 26 166.56 -0.73762 ( 99.19%) -0.70008 ( 0.81%) -0.73731 27 167.64 -0.73399 ( 99.21%) -0.69816 ( 0.79%) -0.73371 28 171.07 -0.72261 ( 99.28%) -0.69215 ( 0.72%) -0.72239 29 174.54 -0.71140 ( 99.33%) -0.68621 ( 0.67%) -0.71123 30 184.31 -0.68107 ( 99.46%) -0.67008 ( 0.54%) -0.68101 31 192.86 -0.65598 ( 99.55%) -0.65664 ( 0.45%) -0.65599 32 201.33 -0.63236 ( 99.62%) -0.64391 ( 0.38%) -0.63240 33 210.52 -0.60797 ( 99.68%) -0.63068 ( 0.32%) -0.60804 34 218.49 -0.58781 ( 99.73%) -0.61967 ( 0.27%) -0.58790 35 238.96 -0.53984 ( 99.81%) -0.59315 ( 0.19%) -0.53994 36 242.47 -0.53210 ( 99.82%) -0.58883 ( 0.18%) -0.53220 37 253.16 -0.50937 ( 99.85%) -0.57604 ( 0.15%) -0.50947 38 266.37 -0.48289 ( 99.88%) -0.56097 ( 0.12%) -0.48299 39 266.91 -0.48184 ( 99.88%) -0.56037 ( 0.12%) -0.48194 40 269.49 -0.47689 ( 99.88%) -0.55753 ( 0.12%) -0.47699 41 281.28 -0.45494 ( 99.90%) -0.54484 ( 0.10%) -0.45503 42 283.96 -0.45011 ( 99.90%) -0.54203 ( 0.10%) -0.45020 43 285.30 -0.44772 ( 99.91%) -0.54063 ( 0.09%) -0.44781 44 296.56 -0.42821 ( 99.92%) -0.52917 ( 0.08%) -0.42829 45 297.90 -0.42596 ( 99.92%) -0.52784 ( 0.08%) -0.42604 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.386E+24 27056.536 154.036 174.145 ROT 0.143E+09 888.752 2.981 40.302 INT 0.554E+32 27945.288 157.017 214.448 TR 0.261E+29 1481.254 4.968 46.247 TOT 29426.5422 161.9848 260.6950 1090.7477 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.468942E-01 0.599153E+00 0.123865E+00 0.475288E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -131.732254279605 Eh :: ::.................................................:: :: total energy -132.207542732049 Eh :: :: zero point energy 0.552258863866 Eh :: :: G(RRHO) w/o ZPVE -0.076970411422 Eh :: :: G(RRHO) contrib. 0.475288452443 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -132.207542732049 Eh | | TOTAL ENTHALPY -131.608389688298 Eh | | TOTAL FREE ENERGY -131.732254279605 Eh | | GRADIENT NORM 0.000347142975 Eh/α | | HOMO-LUMO GAP 0.291915534390 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:23.986 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 24.663 sec * cpu-time: 0 d, 0 h, 4 min, 52.935 sec * ratio c/w: 11.878 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.255 sec * cpu-time: 0 d, 0 h, 0 min, 3.021 sec * ratio c/w: 11.833 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 10.544 sec * cpu-time: 0 d, 0 h, 2 min, 6.295 sec * ratio c/w: 11.978 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 13.641 sec * cpu-time: 0 d, 0 h, 2 min, 41.397 sec * ratio c/w: 11.832 speedup