----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:33.553 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node317 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 149 : : # electrons 293 : : 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 -166.1233936 -0.166123E+03 0.643E+00 0.85 0.0 T 2 -164.1726477 0.195075E+01 0.668E+00 0.13 1.0 T 3 -165.9229080 -0.175026E+01 0.426E+00 0.24 1.0 T 4 -167.2579739 -0.133507E+01 0.231E+00 0.08 1.0 T 5 -167.3504556 -0.924817E-01 0.206E+00 0.72 1.0 T 6 -167.0900083 0.260447E+00 0.314E+00 0.08 1.0 T 7 -167.4037689 -0.313761E+00 0.121E+00 0.49 1.0 T 8 -167.4356158 -0.318469E-01 0.708E-01 0.56 1.0 T 9 -167.4454083 -0.979253E-02 0.277E-01 0.63 1.0 T 10 -167.4460439 -0.635567E-03 0.197E-01 0.60 1.0 T 11 -167.4470734 -0.102953E-02 0.169E-01 0.60 1.0 T 12 -167.4473186 -0.245145E-03 0.554E-02 0.60 1.0 T 13 -167.4473569 -0.383049E-04 0.312E-02 0.61 1.0 T 14 -167.4473728 -0.159407E-04 0.208E-02 0.61 1.0 T 15 -167.4473720 0.822783E-06 0.115E-02 0.61 1.0 T 16 -167.4473752 -0.317847E-05 0.487E-03 0.61 2.1 T 17 -167.4473759 -0.738075E-06 0.205E-03 0.61 5.1 T 18 -167.4473761 -0.186533E-06 0.114E-03 0.61 9.2 T 19 -167.4473762 -0.408592E-07 0.306E-04 0.61 34.1 T 20 -167.4473762 -0.101758E-08 0.221E-04 0.61 47.2 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8476388 -23.0654 ... ... ... ... 141 2.0000 -0.4179452 -11.3729 142 2.0000 -0.4150651 -11.2945 143 2.0000 -0.4129784 -11.2377 144 2.0000 -0.4075396 -11.0897 145 2.0000 -0.4048246 -11.0158 146 1.8742 -0.3599246 -9.7940 147 1.1258 -0.3562409 -9.6938 (HOMO) 148 0.0000 -0.3339221 -9.0865 (LUMO) 149 -0.3183588 -8.6630 150 -0.3083987 -8.3920 151 -0.3063474 -8.3361 152 -0.3006983 -8.1824 ... ... ... 265 1.5536854 42.2779 ------------------------------------------------------------- HL-Gap 0.0223189 Eh 0.6073 eV Fermi-level -0.3515773 Eh -9.5669 eV SCC (total) 0 d, 0 h, 0 min, 0.302 sec SCC setup ... 0 min, 0.003 sec ( 1.099%) Dispersion ... 0 min, 0.003 sec ( 0.939%) classical contributions ... 0 min, 0.000 sec ( 0.109%) integral evaluation ... 0 min, 0.013 sec ( 4.287%) iterations ... 0 min, 0.239 sec ( 79.300%) molecular gradient ... 0 min, 0.042 sec ( 13.782%) printout ... 0 min, 0.001 sec ( 0.467%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.535373355978 Eh :: :: total w/o Gsasa/hb -165.491371981807 Eh :: :: gradient norm 0.107089548113 Eh/a0 :: :: HOMO-LUMO gap 0.607326867421 eV :: ::.................................................:: :: SCC energy -167.447376157280 Eh :: :: -> isotropic ES 0.368419260606 Eh :: :: -> anisotropic ES -0.009817011391 Eh :: :: -> anisotropic XC 0.073451222951 Eh :: :: -> dispersion -0.131663380635 Eh :: :: -> Gsolv -0.104840881394 Eh :: :: -> Gelec -0.060839507223 Eh :: :: -> Gsasa -0.048525254042 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.906842427261 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000003 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0033704189557784E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010073 0.010112 0.010201 0.010264 0.010358 0.010398 0.010534 0.010601 0.010734 0.010840 0.010888 Highest eigenvalues 2.102548 2.104677 2.226943 2.234009 2.254844 2.355694 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.4473762 -0.167447E+03 0.148E-04 0.61 0.0 T 2 -167.4473762 0.129759E-08 0.379E-04 0.61 27.5 T 3 -167.4473762 -0.178844E-08 0.787E-05 0.61 132.5 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.041 sec * total energy : -165.5353734 Eh change -0.1085198E-08 Eh gradient norm : 0.1070877 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4214946 α lambda -0.2659918E-01 maximum displ.: 0.1072172 α in ANC's #70, #58, #50, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.5551953 -0.167555E+03 0.401E-01 0.77 0.0 T 2 -167.5495095 0.568580E-02 0.877E-01 0.78 1.0 T 3 -167.5582894 -0.877993E-02 0.250E-01 0.79 1.0 T 4 -167.5587005 -0.411119E-03 0.159E-01 0.77 1.0 T 5 -167.5587977 -0.972071E-04 0.173E-01 0.77 1.0 T 6 -167.5589136 -0.115856E-03 0.661E-02 0.78 1.0 T 7 -167.5589350 -0.214312E-04 0.398E-02 0.78 1.0 T 8 -167.5589451 -0.101213E-04 0.780E-03 0.78 1.3 T 9 -167.5589456 -0.453809E-06 0.586E-03 0.78 1.8 T 10 -167.5589457 -0.107914E-06 0.264E-03 0.78 3.9 T 11 -167.5589458 -0.867933E-07 0.113E-03 0.78 9.3 T 12 -167.5589458 -0.162588E-07 0.674E-04 0.78 15.5 T 13 -167.5589458 -0.405069E-08 0.414E-04 0.78 25.2 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.041 sec * total energy : -165.5542208 Eh change -0.1884747E-01 Eh gradient norm : 0.0495608 Eh/α predicted -0.1566270E-01 ( -16.90%) displ. norm : 0.5518322 α lambda -0.1313200E-01 maximum displ.: 0.2352471 α in ANC's #58, #70, #10, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.6217637 -0.167622E+03 0.631E-01 0.83 0.0 T 2 -167.5904951 0.312686E-01 0.234E+00 0.81 1.0 T 3 -167.6257358 -0.352407E-01 0.408E-01 0.81 1.0 T 4 -167.6284438 -0.270807E-02 0.199E-01 0.82 1.0 T 5 -167.6283385 0.105298E-03 0.112E-01 0.81 1.0 T 6 -167.6285528 -0.214256E-03 0.599E-02 0.82 1.0 T 7 -167.6285920 -0.392328E-04 0.390E-02 0.82 1.0 T 8 -167.6286099 -0.179197E-04 0.116E-02 0.82 1.0 T 9 -167.6286107 -0.773223E-06 0.755E-03 0.82 1.4 T 10 -167.6286111 -0.410964E-06 0.338E-03 0.82 3.1 T 11 -167.6286112 -0.948781E-07 0.916E-04 0.82 11.4 T 12 -167.6286112 0.153398E-08 0.771E-04 0.82 13.5 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.041 sec * total energy : -165.5607756 Eh change -0.6554799E-02 Eh gradient norm : 0.0316136 Eh/α predicted -0.8565479E-02 ( 30.67%) displ. norm : 0.5731863 α lambda -0.7758692E-02 maximum displ.: 0.1966839 α in ANC's #33, #23, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.6329248 -0.167633E+03 0.823E-01 0.91 0.0 T 2 -167.6078069 0.251179E-01 0.270E+00 0.81 1.0 T 3 -167.6361189 -0.283121E-01 0.328E-01 0.90 1.0 T 4 -167.6361737 -0.547403E-04 0.378E-01 0.91 1.0 T 5 -167.6362361 -0.623767E-04 0.270E-01 0.90 1.0 T 6 -167.6369422 -0.706128E-03 0.139E-01 0.91 1.0 T 7 -167.6370116 -0.693739E-04 0.229E-02 0.90 1.0 T 8 -167.6370192 -0.762168E-05 0.233E-02 0.90 1.0 T 9 -167.6370214 -0.218325E-05 0.593E-03 0.90 1.8 T 10 -167.6370213 0.840363E-07 0.832E-03 0.90 1.3 T 11 -167.6370216 -0.279988E-06 0.128E-03 0.90 8.1 T 12 -167.6370216 -0.131949E-07 0.128E-03 0.90 8.1 T 13 -167.6370216 -0.304996E-08 0.559E-04 0.90 18.6 T 14 -167.6370216 -0.931541E-08 0.121E-04 0.90 85.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.041 sec * total energy : -165.5614474 Eh change -0.6718070E-03 Eh gradient norm : 0.0583996 Eh/α predicted -0.5153911E-02 ( 667.17%) displ. norm : 0.3808622 α lambda -0.9583067E-02 maximum displ.: 0.1369746 α in ANC's #15, #33, #28, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.6237209 -0.167624E+03 0.699E-01 0.87 0.0 T 2 -167.5946758 0.290451E-01 0.292E+00 0.90 1.0 T 3 -167.6260396 -0.313638E-01 0.162E-01 0.91 1.0 T 4 -167.6261837 -0.144062E-03 0.173E-01 0.92 1.0 T 5 -167.6265325 -0.348801E-03 0.132E-01 0.91 1.0 T 6 -167.6266772 -0.144670E-03 0.794E-02 0.90 1.0 T 7 -167.6267304 -0.532152E-04 0.235E-02 0.91 1.0 T 8 -167.6267335 -0.309881E-05 0.905E-03 0.91 1.2 T 9 -167.6267342 -0.680665E-06 0.389E-03 0.91 2.7 T 10 -167.6267342 -0.849494E-08 0.343E-03 0.91 3.0 T 11 -167.6267343 -0.113948E-06 0.827E-04 0.91 12.6 T 12 -167.6267343 -0.419419E-08 0.437E-04 0.91 23.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.041 sec * total energy : -165.5663598 Eh change -0.4912334E-02 Eh gradient norm : 0.0345430 Eh/α predicted -0.5486574E-02 ( 11.69%) displ. norm : 0.3960762 α lambda -0.2998229E-02 maximum displ.: 0.1651546 α in ANC's #15, #10, #20, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.6271122 -0.167627E+03 0.378E-01 0.92 0.0 T 2 -167.6150668 0.120454E-01 0.157E+00 0.93 1.0 T 3 -167.6280266 -0.129598E-01 0.165E-01 0.92 1.0 T 4 -167.6285983 -0.571648E-03 0.125E-01 0.92 1.0 T 5 -167.6283702 0.228041E-03 0.701E-02 0.92 1.0 T 6 -167.6286428 -0.272559E-03 0.463E-02 0.92 1.0 T 7 -167.6286518 -0.907907E-05 0.194E-02 0.92 1.0 T 8 -167.6286534 -0.158632E-05 0.524E-03 0.92 2.0 T 9 -167.6286538 -0.366455E-06 0.326E-03 0.92 3.2 T 10 -167.6286538 -0.289070E-07 0.175E-03 0.92 6.0 T 11 -167.6286539 -0.322762E-07 0.472E-04 0.92 22.1 T 12 -167.6286539 0.893294E-09 0.346E-04 0.92 30.1 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.042 sec * total energy : -165.5686203 Eh change -0.2260570E-02 Eh gradient norm : 0.0120898 Eh/α predicted -0.1734305E-02 ( -23.28%) displ. norm : 0.6397552 α lambda -0.2838566E-02 maximum displ.: 0.2710486 α in ANC's #15, #10, #20, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.6264137 -0.167626E+03 0.330E-01 0.97 0.0 T 2 -167.6196904 0.672333E-02 0.105E+00 0.99 1.0 T 3 -167.6275721 -0.788172E-02 0.168E-01 0.98 1.0 T 4 -167.6280688 -0.496718E-03 0.162E-01 0.98 1.0 T 5 -167.6279557 0.113100E-03 0.128E-01 0.98 1.0 T 6 -167.6281864 -0.230724E-03 0.605E-02 0.98 1.0 T 7 -167.6282376 -0.511416E-04 0.169E-02 0.98 1.0 T 8 -167.6282399 -0.227874E-05 0.554E-03 0.98 1.9 T 9 -167.6282406 -0.739545E-06 0.261E-03 0.98 4.0 T 10 -167.6282405 0.107503E-06 0.267E-03 0.98 3.9 T 11 -167.6282407 -0.165038E-06 0.555E-04 0.98 18.8 T 12 -167.6282407 -0.123799E-08 0.449E-04 0.98 23.2 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.041 sec * total energy : -165.5708109 Eh change -0.2190533E-02 Eh gradient norm : 0.0247175 Eh/α predicted -0.2000182E-02 ( -8.69%) displ. norm : 0.6449266 α lambda -0.2534786E-02 maximum displ.: 0.2654917 α in ANC's #15, #10, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.6328625 -0.167633E+03 0.246E-01 1.00 0.0 T 2 -167.6305094 0.235306E-02 0.739E-01 1.04 1.0 T 3 -167.6332933 -0.278389E-02 0.107E-01 1.03 1.0 T 4 -167.6332703 0.229915E-04 0.125E-01 1.02 1.0 T 5 -167.6333330 -0.626438E-04 0.961E-02 1.02 1.0 T 6 -167.6333831 -0.501483E-04 0.370E-02 1.02 1.0 T 7 -167.6333914 -0.824871E-05 0.102E-02 1.02 1.0 T 8 -167.6333934 -0.206032E-05 0.568E-03 1.02 1.8 T 9 -167.6333944 -0.956205E-06 0.156E-03 1.02 6.7 T 10 -167.6333944 0.290352E-07 0.158E-03 1.02 6.6 T 11 -167.6333944 -0.691658E-07 0.452E-04 1.02 23.1 T 12 -167.6333944 -0.358344E-08 0.275E-04 1.02 37.9 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.041 sec * total energy : -165.5726268 Eh change -0.1815942E-02 Eh gradient norm : 0.0187275 Eh/α predicted -0.1794543E-02 ( -1.18%) displ. norm : 0.6209981 α lambda -0.2032020E-02 maximum displ.: 0.2540660 α in ANC's #15, #10, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.6308763 -0.167631E+03 0.274E-01 1.02 0.0 T 2 -167.6280292 0.284709E-02 0.858E-01 1.07 1.0 T 3 -167.6313001 -0.327088E-02 0.105E-01 1.06 1.0 T 4 -167.6313051 -0.496597E-05 0.104E-01 1.04 1.0 T 5 -167.6313446 -0.395342E-04 0.451E-02 1.04 1.0 T 6 -167.6313845 -0.398736E-04 0.361E-02 1.05 1.0 T 7 -167.6313911 -0.657427E-05 0.144E-02 1.05 1.0 T 8 -167.6313930 -0.199000E-05 0.405E-03 1.05 2.6 T 9 -167.6313935 -0.433242E-06 0.160E-03 1.05 6.5 T 10 -167.6313934 0.579571E-07 0.159E-03 1.05 6.5 T 11 -167.6313935 -0.938012E-07 0.454E-04 1.05 23.0 T 12 -167.6313935 -0.106891E-08 0.372E-04 1.05 28.0 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.042 sec * total energy : -165.5740921 Eh change -0.1465251E-02 Eh gradient norm : 0.0148990 Eh/α predicted -0.1407825E-02 ( -3.92%) displ. norm : 0.6088811 α lambda -0.1981834E-02 maximum displ.: 0.2554747 α in ANC's #15, #13, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.6359397 -0.167636E+03 0.295E-01 1.02 0.0 T 2 -167.6332427 0.269696E-02 0.930E-01 1.04 1.0 T 3 -167.6363075 -0.306480E-02 0.104E-01 1.04 1.0 T 4 -167.6363198 -0.122707E-04 0.866E-02 1.04 1.0 T 5 -167.6363314 -0.115972E-04 0.216E-02 1.04 1.0 T 6 -167.6363343 -0.288764E-05 0.320E-02 1.05 1.0 T 7 -167.6363388 -0.453897E-05 0.365E-03 1.04 2.9 T 8 -167.6363391 -0.233784E-06 0.269E-03 1.04 3.9 T 9 -167.6363391 -0.550878E-07 0.225E-03 1.04 4.6 T 10 -167.6363391 -0.283553E-07 0.727E-04 1.04 14.3 T 11 -167.6363391 -0.798434E-08 0.430E-04 1.04 24.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.041 sec * total energy : -165.5752673 Eh change -0.1175199E-02 Eh gradient norm : 0.0178230 Eh/α predicted -0.1358289E-02 ( 15.58%) displ. norm : 0.5345185 α lambda -0.1573888E-02 maximum displ.: 0.2078703 α in ANC's #15, #10, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.6387523 -0.167639E+03 0.223E-01 0.98 0.0 T 2 -167.6374847 0.126751E-02 0.651E-01 1.03 1.0 T 3 -167.6389776 -0.149284E-02 0.967E-02 1.02 1.0 T 4 -167.6389975 -0.199050E-04 0.773E-02 1.01 1.0 T 5 -167.6389993 -0.177314E-05 0.541E-02 1.01 1.0 T 6 -167.6390138 -0.145686E-04 0.200E-02 1.01 1.0 T 7 -167.6390174 -0.353687E-05 0.708E-03 1.02 1.5 T 8 -167.6390177 -0.311343E-06 0.323E-03 1.02 3.2 T 9 -167.6390177 -0.559465E-07 0.113E-03 1.02 9.2 T 10 -167.6390177 -0.160498E-07 0.610E-04 1.02 17.1 T 11 -167.6390178 -0.669877E-08 0.511E-04 1.02 20.4 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.042 sec * total energy : -165.5761461 Eh change -0.8787926E-03 Eh gradient norm : 0.0158254 Eh/α predicted -0.1011782E-02 ( 15.13%) displ. norm : 0.4026306 α lambda -0.9848459E-03 maximum displ.: 0.1628214 α in ANC's #13, #15, #10, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.6421712 -0.167642E+03 0.129E-01 0.97 0.0 T 2 -167.6419635 0.207715E-03 0.259E-01 1.01 1.0 T 3 -167.6422830 -0.319433E-03 0.610E-02 0.99 1.0 T 4 -167.6422651 0.178560E-04 0.823E-02 0.98 1.0 T 5 -167.6422878 -0.226734E-04 0.367E-02 0.98 1.0 T 6 -167.6422980 -0.101899E-04 0.137E-02 0.99 1.0 T 7 -167.6423000 -0.199948E-05 0.486E-03 0.99 2.1 T 8 -167.6423002 -0.178122E-06 0.208E-03 0.99 5.0 T 9 -167.6423002 -0.194974E-07 0.890E-04 0.99 11.7 T 10 -167.6423002 -0.143778E-07 0.583E-04 0.99 17.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.042 sec * total energy : -165.5768728 Eh change -0.7267135E-03 Eh gradient norm : 0.0172370 Eh/α predicted -0.5722544E-03 ( -21.25%) displ. norm : 0.4931969 α lambda -0.1158792E-02 maximum displ.: 0.1936736 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.6385064 -0.167639E+03 0.159E-01 0.95 0.0 T 2 -167.6377349 0.771511E-03 0.288E-01 1.00 1.0 T 3 -167.6389446 -0.120963E-02 0.800E-02 0.97 1.0 T 4 -167.6388885 0.560575E-04 0.905E-02 0.95 1.0 T 5 -167.6389490 -0.604816E-04 0.430E-02 0.95 1.0 T 6 -167.6389735 -0.245109E-04 0.891E-03 0.96 1.2 T 7 -167.6389751 -0.163922E-05 0.442E-03 0.96 2.4 T 8 -167.6389754 -0.278533E-06 0.326E-03 0.96 3.2 T 9 -167.6389755 -0.113449E-06 0.153E-03 0.96 6.8 T 10 -167.6389755 -0.184027E-07 0.100E-03 0.96 10.4 T 11 -167.6389755 -0.484059E-08 0.379E-04 0.96 27.5 T 12 -167.6389755 -0.124234E-08 0.214E-04 0.96 48.7 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.042 sec * total energy : -165.5776241 Eh change -0.7513132E-03 Eh gradient norm : 0.0133238 Eh/α predicted -0.7203319E-03 ( -4.12%) displ. norm : 0.4660327 α lambda -0.9295304E-03 maximum displ.: 0.1556263 α in ANC's #6, #13, #37, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.6428868 -0.167643E+03 0.136E-01 0.92 0.0 T 2 -167.6426670 0.219753E-03 0.172E-01 0.92 1.0 T 3 -167.6430976 -0.430528E-03 0.773E-02 0.93 1.0 T 4 -167.6430849 0.127264E-04 0.674E-02 0.93 1.0 T 5 -167.6431100 -0.251893E-04 0.498E-02 0.92 1.0 T 6 -167.6431226 -0.125957E-04 0.145E-02 0.93 1.0 T 7 -167.6431243 -0.169599E-05 0.420E-03 0.93 2.5 T 8 -167.6431245 -0.189697E-06 0.291E-03 0.93 3.6 T 9 -167.6431246 -0.501146E-07 0.919E-04 0.93 11.3 T 10 -167.6431246 -0.179438E-07 0.437E-04 0.93 23.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.041 sec * total energy : -165.5781252 Eh change -0.5010883E-03 Eh gradient norm : 0.0163480 Eh/α predicted -0.5657069E-03 ( 12.90%) displ. norm : 0.4143682 α lambda -0.7645015E-03 maximum displ.: 0.1721371 α in ANC's #13, #6, #15, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.6342428 -0.167634E+03 0.126E-01 0.90 0.0 T 2 -167.6339267 0.316124E-03 0.194E-01 0.93 1.0 T 3 -167.6344466 -0.519928E-03 0.627E-02 0.91 1.0 T 4 -167.6344210 0.256514E-04 0.832E-02 0.90 1.0 T 5 -167.6344483 -0.272730E-04 0.223E-02 0.90 1.0 T 6 -167.6344574 -0.908750E-05 0.110E-02 0.90 1.0 T 7 -167.6344592 -0.187400E-05 0.366E-03 0.90 2.8 T 8 -167.6344594 -0.168739E-06 0.255E-03 0.90 4.1 T 9 -167.6344594 -0.442800E-07 0.122E-03 0.90 8.6 T 10 -167.6344595 -0.206764E-07 0.627E-04 0.90 16.6 T 11 -167.6344595 -0.248946E-09 0.409E-04 0.90 25.5 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.042 sec * total energy : -165.5786051 Eh change -0.4798876E-03 Eh gradient norm : 0.0086671 Eh/α predicted -0.4478894E-03 ( -6.67%) displ. norm : 0.2935463 α lambda -0.5638289E-03 maximum displ.: 0.1164061 α in ANC's #6, #13, #18, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.6373556 -0.167637E+03 0.751E-02 0.91 0.0 T 2 -167.6372946 0.609610E-04 0.941E-02 0.92 1.0 T 3 -167.6373923 -0.977108E-04 0.587E-02 0.91 1.0 T 4 -167.6373530 0.393084E-04 0.549E-02 0.90 1.0 T 5 -167.6374009 -0.479100E-04 0.128E-02 0.90 1.0 T 6 -167.6374039 -0.298367E-05 0.643E-03 0.91 1.6 T 7 -167.6374047 -0.758581E-06 0.182E-03 0.91 5.7 T 8 -167.6374047 -0.248355E-07 0.151E-03 0.91 6.9 T 9 -167.6374047 -0.891006E-08 0.632E-04 0.91 16.5 T 10 -167.6374047 -0.306045E-08 0.275E-04 0.91 37.9 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.042 sec * total energy : -165.5789774 Eh change -0.3723690E-03 Eh gradient norm : 0.0097432 Eh/α predicted -0.3062103E-03 ( -17.77%) displ. norm : 0.3680129 α lambda -0.4244824E-03 maximum displ.: 0.1559028 α in ANC's #13, #6, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.6366930 -0.167637E+03 0.697E-02 0.89 0.0 T 2 -167.6366992 -0.620544E-05 0.561E-02 0.90 1.0 T 3 -167.6367075 -0.832419E-05 0.522E-02 0.89 1.0 T 4 -167.6367173 -0.982088E-05 0.186E-02 0.89 1.0 T 5 -167.6367241 -0.678585E-05 0.135E-02 0.90 1.0 T 6 -167.6367257 -0.161233E-05 0.595E-03 0.90 1.8 T 7 -167.6367259 -0.184850E-06 0.205E-03 0.89 5.1 T 8 -167.6367259 -0.219370E-07 0.107E-03 0.89 9.7 T 9 -167.6367259 -0.670568E-08 0.867E-04 0.89 12.0 T 10 -167.6367259 -0.348126E-08 0.346E-04 0.89 30.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.042 sec * total energy : -165.5792720 Eh change -0.2945580E-03 Eh gradient norm : 0.0088448 Eh/α predicted -0.2409874E-03 ( -18.19%) displ. norm : 0.3728264 α lambda -0.4193644E-03 maximum displ.: 0.1571310 α in ANC's #6, #12, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.6409677 -0.167641E+03 0.868E-02 0.90 0.0 T 2 -167.6409060 0.616617E-04 0.148E-01 0.91 1.0 T 3 -167.6409820 -0.759575E-04 0.516E-02 0.90 1.0 T 4 -167.6409800 0.192394E-05 0.467E-02 0.90 1.0 T 5 -167.6409869 -0.686356E-05 0.477E-03 0.90 2.2 T 6 -167.6409876 -0.673847E-06 0.365E-03 0.90 2.9 T 7 -167.6409877 -0.889042E-07 0.149E-03 0.90 7.0 T 8 -167.6409877 -0.188383E-07 0.589E-04 0.90 17.7 T 9 -167.6409877 -0.403423E-08 0.417E-04 0.90 25.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.041 sec * total energy : -165.5795663 Eh change -0.2942748E-03 Eh gradient norm : 0.0086253 Eh/α predicted -0.2388317E-03 ( -18.84%) displ. norm : 0.4190230 α lambda -0.4008929E-03 maximum displ.: 0.1983256 α in ANC's #6, #13, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.6395890 -0.167640E+03 0.725E-02 0.90 0.0 T 2 -167.6395766 0.124521E-04 0.673E-02 0.91 1.0 T 3 -167.6395903 -0.136887E-04 0.745E-02 0.90 1.0 T 4 -167.6395690 0.212501E-04 0.355E-02 0.89 1.0 T 5 -167.6396144 -0.453308E-04 0.990E-03 0.90 1.1 T 6 -167.6396158 -0.148204E-05 0.427E-03 0.90 2.4 T 7 -167.6396160 -0.135515E-06 0.158E-03 0.90 6.6 T 8 -167.6396160 -0.105017E-07 0.103E-03 0.90 10.1 T 9 -167.6396160 -0.105561E-07 0.610E-04 0.90 17.1 T 10 -167.6396160 -0.271626E-08 0.268E-04 0.90 38.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.042 sec * total energy : -165.5798737 Eh change -0.3074612E-03 Eh gradient norm : 0.0073941 Eh/α predicted -0.2356425E-03 ( -23.36%) displ. norm : 0.4519030 α lambda -0.3942035E-03 maximum displ.: 0.2170147 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.6385503 -0.167639E+03 0.780E-02 0.91 0.0 T 2 -167.6385237 0.265633E-04 0.775E-02 0.92 1.0 T 3 -167.6385504 -0.267216E-04 0.743E-02 0.91 1.0 T 4 -167.6385258 0.245888E-04 0.504E-02 0.91 1.0 T 5 -167.6385727 -0.468605E-04 0.978E-03 0.91 1.1 T 6 -167.6385741 -0.142506E-05 0.415E-03 0.91 2.5 T 7 -167.6385743 -0.234306E-06 0.176E-03 0.91 5.9 T 8 -167.6385744 -0.268643E-07 0.120E-03 0.91 8.7 T 9 -167.6385744 -0.435045E-08 0.625E-04 0.91 16.7 T 10 -167.6385744 -0.358935E-08 0.260E-04 0.91 40.1 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.042 sec * total energy : -165.5801698 Eh change -0.2960635E-03 Eh gradient norm : 0.0070720 Eh/α predicted -0.2373540E-03 ( -19.83%) displ. norm : 0.4579306 α lambda -0.3209604E-03 maximum displ.: 0.2252491 α in ANC's #6, #5, #3, ... * RMSD in coord.: 0.6806351 α energy gain -0.4479643E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2263076033006654E-002 Lowest eigenvalues of input Hessian 0.010000 0.012173 0.012255 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012361 0.012431 0.012529 0.012655 0.012684 0.012784 0.012872 0.013167 0.013360 Highest eigenvalues 2.180719 2.184078 2.292387 2.312493 2.354015 2.471489 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.6369004 -0.167637E+03 0.814E-02 0.91 0.0 T 2 -167.6368624 0.379426E-04 0.953E-02 0.92 1.0 T 3 -167.6369150 -0.525744E-04 0.685E-02 0.91 1.0 T 4 -167.6368780 0.370328E-04 0.545E-02 0.91 1.0 T 5 -167.6369278 -0.497821E-04 0.108E-02 0.91 1.0 T 6 -167.6369305 -0.270485E-05 0.475E-03 0.92 2.2 T 7 -167.6369308 -0.356089E-06 0.161E-03 0.91 6.5 T 8 -167.6369308 -0.104984E-07 0.127E-03 0.91 8.2 T 9 -167.6369308 -0.553726E-08 0.667E-04 0.91 15.6 T 10 -167.6369309 -0.680095E-08 0.253E-04 0.91 41.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.041 sec * total energy : -165.5804036 Eh change -0.2338559E-03 Eh gradient norm : 0.0075935 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0586130 α lambda -0.7488841E-04 maximum displ.: 0.0196070 α in ANC's #8, #14, #10, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.6395430 -0.167640E+03 0.279E-02 0.92 0.0 T 2 -167.6395388 0.414505E-05 0.418E-02 0.92 1.0 T 3 -167.6395476 -0.881971E-05 0.120E-02 0.92 1.0 T 4 -167.6395475 0.178621E-06 0.841E-03 0.92 1.2 T 5 -167.6395480 -0.543873E-06 0.377E-03 0.92 2.8 T 6 -167.6395481 -0.627386E-07 0.259E-03 0.92 4.0 T 7 -167.6395481 -0.289405E-07 0.715E-04 0.92 14.6 T 8 -167.6395481 -0.732439E-08 0.320E-04 0.92 32.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.042 sec * total energy : -165.5804876 Eh change -0.8392582E-04 Eh gradient norm : 0.0030201 Eh/α predicted -0.5968507E-04 ( -28.88%) displ. norm : 0.1308427 α lambda -0.1430577E-03 maximum displ.: 0.0432574 α in ANC's #8, #14, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.6426906 -0.167643E+03 0.476E-02 0.92 0.0 T 2 -167.6426871 0.348085E-05 0.609E-02 0.92 1.0 T 3 -167.6426990 -0.118938E-04 0.288E-02 0.92 1.0 T 4 -167.6426951 0.391077E-05 0.353E-02 0.92 1.0 T 5 -167.6427012 -0.616956E-05 0.644E-03 0.92 1.6 T 6 -167.6427016 -0.315835E-06 0.397E-03 0.92 2.6 T 7 -167.6427016 -0.845822E-07 0.105E-03 0.92 10.0 T 8 -167.6427016 -0.102984E-07 0.602E-04 0.92 17.3 T 9 -167.6427016 -0.301179E-08 0.435E-04 0.92 24.0 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.042 sec * total energy : -165.5805522 Eh change -0.6462561E-04 Eh gradient norm : 0.0048595 Eh/α predicted -0.7275994E-04 ( 12.59%) displ. norm : 0.1235634 α lambda -0.1051127E-03 maximum displ.: 0.0482062 α in ANC's #8, #10, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.6426396 -0.167643E+03 0.450E-02 0.92 0.0 T 2 -167.6426328 0.675025E-05 0.546E-02 0.92 1.0 T 3 -167.6426451 -0.122487E-04 0.250E-02 0.92 1.0 T 4 -167.6426425 0.259370E-05 0.312E-02 0.92 1.0 T 5 -167.6426471 -0.465087E-05 0.870E-03 0.92 1.2 T 6 -167.6426474 -0.303362E-06 0.236E-03 0.92 4.4 T 7 -167.6426475 -0.189930E-07 0.996E-04 0.92 10.5 T 8 -167.6426475 -0.709386E-08 0.964E-04 0.92 10.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5806179 Eh change -0.6572615E-04 Eh gradient norm : 0.0054801 Eh/α predicted -0.5336401E-04 ( -18.81%) displ. norm : 0.1456275 α lambda -0.8660973E-04 maximum displ.: 0.0603605 α in ANC's #8, #10, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.6408559 -0.167641E+03 0.325E-02 0.92 0.0 T 2 -167.6408556 0.391253E-06 0.240E-02 0.92 1.0 T 3 -167.6408504 0.517971E-05 0.391E-02 0.92 1.0 T 4 -167.6408552 -0.477730E-05 0.154E-02 0.92 1.0 T 5 -167.6408574 -0.220606E-05 0.310E-03 0.92 3.4 T 6 -167.6408575 -0.106304E-06 0.142E-03 0.92 7.3 T 7 -167.6408575 -0.842923E-08 0.521E-04 0.92 20.0 T 8 -167.6408575 -0.259331E-08 0.445E-04 0.92 23.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.042 sec * total energy : -165.5806884 Eh change -0.7043954E-04 Eh gradient norm : 0.0039721 Eh/α predicted -0.4422410E-04 ( -37.22%) displ. norm : 0.3181146 α lambda -0.1549211E-03 maximum displ.: 0.1374278 α in ANC's #8, #10, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.6377262 -0.167638E+03 0.678E-02 0.91 0.0 T 2 -167.6377257 0.426604E-06 0.431E-02 0.92 1.0 T 3 -167.6376773 0.484236E-04 0.589E-02 0.91 1.0 T 4 -167.6377313 -0.539945E-04 0.101E-02 0.91 1.0 T 5 -167.6377338 -0.250713E-05 0.341E-03 0.91 3.1 T 6 -167.6377340 -0.199813E-06 0.149E-03 0.91 7.0 T 7 -167.6377340 -0.121537E-07 0.158E-03 0.91 6.6 T 8 -167.6377340 -0.123523E-07 0.777E-04 0.91 13.4 T 9 -167.6377340 -0.231577E-08 0.517E-04 0.91 20.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.042 sec * total energy : -165.5807929 Eh change -0.1045136E-03 Eh gradient norm : 0.0048473 Eh/α predicted -0.8530005E-04 ( -18.38%) displ. norm : 0.2495166 α lambda -0.9382664E-04 maximum displ.: 0.1151169 α in ANC's #8, #10, #13, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.6370101 -0.167637E+03 0.495E-02 0.91 0.0 T 2 -167.6370094 0.737155E-06 0.332E-02 0.92 1.0 T 3 -167.6369907 0.187086E-04 0.521E-02 0.91 1.0 T 4 -167.6370084 -0.176915E-04 0.198E-02 0.91 1.0 T 5 -167.6370143 -0.588250E-05 0.461E-03 0.91 2.3 T 6 -167.6370145 -0.292255E-06 0.178E-03 0.91 5.8 T 7 -167.6370146 -0.213666E-07 0.729E-04 0.91 14.3 T 8 -167.6370146 -0.122893E-07 0.423E-04 0.91 24.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5808658 Eh change -0.7288964E-04 Eh gradient norm : 0.0053045 Eh/α predicted -0.4983482E-04 ( -31.63%) displ. norm : 0.3597613 α lambda -0.1434608E-03 maximum displ.: 0.1723100 α in ANC's #8, #10, #13, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.6378386 -0.167638E+03 0.669E-02 0.91 0.0 T 2 -167.6378303 0.822745E-05 0.427E-02 0.92 1.0 T 3 -167.6376938 0.136554E-03 0.702E-02 0.91 1.0 T 4 -167.6378293 -0.135551E-03 0.289E-02 0.91 1.0 T 5 -167.6378493 -0.199785E-04 0.930E-03 0.92 1.1 T 6 -167.6378498 -0.489270E-06 0.290E-03 0.92 3.6 T 7 -167.6378499 -0.124836E-06 0.123E-03 0.92 8.5 T 8 -167.6378499 -0.153200E-07 0.102E-03 0.92 10.3 T 9 -167.6378499 -0.469956E-08 0.291E-04 0.92 35.8 T 10 -167.6378499 -0.115207E-08 0.179E-04 0.92 58.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.041 sec * total energy : -165.5809744 Eh change -0.1086132E-03 Eh gradient norm : 0.0047644 Eh/α predicted -0.8101695E-04 ( -25.41%) displ. norm : 0.4086485 α lambda -0.1382884E-03 maximum displ.: 0.2017399 α in ANC's #8, #10, #13, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.6393704 -0.167639E+03 0.744E-02 0.92 0.0 T 2 -167.6393630 0.746407E-05 0.496E-02 0.92 1.0 T 3 -167.6392918 0.712188E-04 0.756E-02 0.91 1.0 T 4 -167.6393648 -0.730433E-04 0.332E-02 0.92 1.0 T 5 -167.6393785 -0.137328E-04 0.908E-03 0.92 1.1 T 6 -167.6393791 -0.539944E-06 0.251E-03 0.92 4.2 T 7 -167.6393791 -0.660724E-07 0.103E-03 0.92 10.1 T 8 -167.6393792 -0.129966E-07 0.891E-04 0.92 11.7 T 9 -167.6393792 -0.887744E-08 0.300E-04 0.92 34.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.042 sec * total energy : -165.5810760 Eh change -0.1016376E-03 Eh gradient norm : 0.0037232 Eh/α predicted -0.8069276E-04 ( -20.61%) displ. norm : 0.3538687 α lambda -0.1113533E-03 maximum displ.: 0.1783861 α in ANC's #8, #10, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.6415588 -0.167642E+03 0.627E-02 0.92 0.0 T 2 -167.6415457 0.131471E-04 0.580E-02 0.93 1.0 T 3 -167.6415497 -0.397691E-05 0.611E-02 0.92 1.0 T 4 -167.6415446 0.506858E-05 0.413E-02 0.92 1.0 T 5 -167.6415665 -0.218542E-04 0.917E-03 0.92 1.1 T 6 -167.6415673 -0.825594E-06 0.202E-03 0.93 5.2 T 7 -167.6415674 -0.890504E-07 0.882E-04 0.92 11.8 T 8 -167.6415674 -0.820057E-08 0.770E-04 0.92 13.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5811525 Eh change -0.7647591E-04 Eh gradient norm : 0.0044741 Eh/α predicted -0.6265015E-04 ( -18.08%) displ. norm : 0.4807428 α lambda -0.1027737E-03 maximum displ.: 0.2426004 α in ANC's #8, #10, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.6390214 -0.167639E+03 0.895E-02 0.93 0.0 T 2 -167.6389991 0.222698E-04 0.773E-02 0.93 1.0 T 3 -167.6389855 0.136305E-04 0.975E-02 0.93 1.0 T 4 -167.6389887 -0.317944E-05 0.544E-02 0.92 1.0 T 5 -167.6390344 -0.457193E-04 0.103E-02 0.93 1.0 T 6 -167.6390360 -0.165809E-05 0.293E-03 0.93 3.6 T 7 -167.6390363 -0.225004E-06 0.130E-03 0.93 8.0 T 8 -167.6390363 -0.286926E-07 0.106E-03 0.93 9.8 T 9 -167.6390363 -0.141078E-07 0.457E-04 0.93 22.8 T 10 -167.6390363 -0.341342E-08 0.201E-04 0.93 51.8 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.041 sec * total energy : -165.5811950 Eh change -0.4249530E-04 Eh gradient norm : 0.0054194 Eh/α predicted -0.6326337E-04 ( 48.87%) displ. norm : 0.1563307 α lambda -0.1033221E-03 maximum displ.: 0.0796294 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.6418208 -0.167642E+03 0.317E-02 0.93 0.0 T 2 -167.6418190 0.176684E-05 0.381E-02 0.93 1.0 T 3 -167.6418229 -0.380671E-05 0.261E-02 0.93 1.0 T 4 -167.6418232 -0.323012E-06 0.219E-02 0.93 1.0 T 5 -167.6418247 -0.156576E-05 0.289E-03 0.93 3.6 T 6 -167.6418251 -0.309640E-06 0.169E-03 0.93 6.2 T 7 -167.6418251 -0.236753E-07 0.803E-04 0.93 13.0 T 8 -167.6418251 -0.749040E-08 0.390E-04 0.93 26.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5812560 Eh change -0.6098112E-04 Eh gradient norm : 0.0033960 Eh/α predicted -0.5292872E-04 ( -13.20%) displ. norm : 0.1745341 α lambda -0.5148580E-04 maximum displ.: 0.0930447 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.6412783 -0.167641E+03 0.297E-02 0.92 0.0 T 2 -167.6412725 0.572383E-05 0.405E-02 0.93 1.0 T 3 -167.6412791 -0.653213E-05 0.233E-02 0.93 1.0 T 4 -167.6412781 0.935142E-06 0.180E-02 0.92 1.0 T 5 -167.6412805 -0.233994E-05 0.241E-03 0.92 4.3 T 6 -167.6412806 -0.157616E-06 0.165E-03 0.92 6.3 T 7 -167.6412806 -0.107191E-07 0.496E-04 0.92 21.0 T 8 -167.6412806 -0.373385E-08 0.288E-04 0.92 36.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -165.5812976 Eh change -0.4159354E-04 Eh gradient norm : 0.0038173 Eh/α predicted -0.2652724E-04 ( -36.22%) displ. norm : 0.2830023 α lambda -0.9616870E-04 maximum displ.: 0.1422156 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.6405303 -0.167641E+03 0.520E-02 0.92 0.0 T 2 -167.6405025 0.277816E-04 0.876E-02 0.92 1.0 T 3 -167.6405357 -0.331527E-04 0.356E-02 0.92 1.0 T 4 -167.6405366 -0.991214E-06 0.291E-02 0.92 1.0 T 5 -167.6405384 -0.176957E-05 0.260E-03 0.92 4.0 T 6 -167.6405388 -0.416411E-06 0.129E-03 0.92 8.1 T 7 -167.6405389 -0.237912E-07 0.124E-03 0.92 8.4 T 8 -167.6405389 -0.712868E-08 0.379E-04 0.92 27.5 T 9 -167.6405389 -0.105376E-08 0.260E-04 0.92 40.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.041 sec * total energy : -165.5813671 Eh change -0.6955723E-04 Eh gradient norm : 0.0037842 Eh/α predicted -0.5193741E-04 ( -25.33%) displ. norm : 0.3094166 α lambda -0.7436270E-04 maximum displ.: 0.1562659 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.6388778 -0.167639E+03 0.514E-02 0.92 0.0 T 2 -167.6388563 0.214737E-04 0.766E-02 0.92 1.0 T 3 -167.6388807 -0.243274E-04 0.384E-02 0.92 1.0 T 4 -167.6388823 -0.161568E-05 0.317E-02 0.92 1.0 T 5 -167.6388845 -0.220412E-05 0.347E-03 0.91 3.0 T 6 -167.6388847 -0.250638E-06 0.294E-03 0.92 3.5 T 7 -167.6388848 -0.328319E-07 0.641E-04 0.92 16.3 T 8 -167.6388848 -0.749176E-08 0.424E-04 0.92 24.6 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5814225 Eh change -0.5535666E-04 Eh gradient norm : 0.0036853 Eh/α predicted -0.4074527E-04 ( -26.39%) displ. norm : 0.3087003 α lambda -0.7982568E-04 maximum displ.: 0.1458233 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.6388871 -0.167639E+03 0.497E-02 0.91 0.0 T 2 -167.6388640 0.230611E-04 0.785E-02 0.92 1.0 T 3 -167.6388901 -0.260774E-04 0.360E-02 0.91 1.0 T 4 -167.6388918 -0.169090E-05 0.293E-02 0.91 1.0 T 5 -167.6388934 -0.159286E-05 0.383E-03 0.91 2.7 T 6 -167.6388936 -0.217162E-06 0.265E-03 0.91 3.9 T 7 -167.6388936 -0.312502E-07 0.598E-04 0.91 17.4 T 8 -167.6388936 -0.679501E-08 0.406E-04 0.91 25.7 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5814839 Eh change -0.6141996E-04 Eh gradient norm : 0.0034183 Eh/α predicted -0.4372133E-04 ( -28.82%) displ. norm : 0.3350948 α lambda -0.9417492E-04 maximum displ.: 0.1531206 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.6392132 -0.167639E+03 0.490E-02 0.92 0.0 T 2 -167.6392033 0.987595E-05 0.561E-02 0.92 1.0 T 3 -167.6392119 -0.863179E-05 0.394E-02 0.92 1.0 T 4 -167.6392135 -0.163331E-05 0.396E-02 0.91 1.0 T 5 -167.6392174 -0.386389E-05 0.607E-03 0.91 1.7 T 6 -167.6392176 -0.235071E-06 0.190E-03 0.92 5.5 T 7 -167.6392177 -0.215442E-07 0.564E-04 0.92 18.5 T 8 -167.6392177 -0.723455E-08 0.446E-04 0.92 23.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.041 sec * total energy : -165.5815554 Eh change -0.7153873E-04 Eh gradient norm : 0.0035786 Eh/α predicted -0.5237553E-04 ( -26.79%) displ. norm : 0.3336701 α lambda -0.9584863E-04 maximum displ.: 0.1451128 α in ANC's #8, #10, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.6401026 -0.167640E+03 0.480E-02 0.92 0.0 T 2 -167.6400990 0.359368E-05 0.429E-02 0.92 1.0 T 3 -167.6400993 -0.302280E-06 0.396E-02 0.92 1.0 T 4 -167.6401002 -0.880080E-06 0.425E-02 0.92 1.0 T 5 -167.6401061 -0.590036E-05 0.607E-03 0.92 1.7 T 6 -167.6401064 -0.311347E-06 0.225E-03 0.92 4.6 T 7 -167.6401065 -0.265343E-07 0.661E-04 0.92 15.8 T 8 -167.6401065 -0.102129E-07 0.342E-04 0.92 30.5 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5816275 Eh change -0.7202400E-04 Eh gradient norm : 0.0041027 Eh/α predicted -0.5326434E-04 ( -26.05%) displ. norm : 0.3549047 α lambda -0.9213349E-04 maximum displ.: 0.1569859 α in ANC's #8, #10, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.6402420 -0.167640E+03 0.519E-02 0.93 0.0 T 2 -167.6402382 0.381441E-05 0.493E-02 0.93 1.0 T 3 -167.6402400 -0.178728E-05 0.481E-02 0.92 1.0 T 4 -167.6402365 0.346053E-05 0.288E-02 0.92 1.0 T 5 -167.6402463 -0.975709E-05 0.705E-03 0.92 1.5 T 6 -167.6402469 -0.550261E-06 0.212E-03 0.92 4.9 T 7 -167.6402469 -0.532374E-07 0.774E-04 0.92 13.5 T 8 -167.6402469 -0.111441E-07 0.500E-04 0.92 20.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5816977 Eh change -0.7029323E-04 Eh gradient norm : 0.0042009 Eh/α predicted -0.5187251E-04 ( -26.21%) displ. norm : 0.3458856 α lambda -0.9176452E-04 maximum displ.: 0.1489875 α in ANC's #8, #10, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.6403902 -0.167640E+03 0.509E-02 0.93 0.0 T 2 -167.6403886 0.168451E-05 0.445E-02 0.93 1.0 T 3 -167.6403851 0.342572E-05 0.535E-02 0.93 1.0 T 4 -167.6403886 -0.345282E-05 0.288E-02 0.93 1.0 T 5 -167.6403944 -0.583303E-05 0.646E-03 0.93 1.6 T 6 -167.6403949 -0.500900E-06 0.265E-03 0.93 3.9 T 7 -167.6403950 -0.342361E-07 0.786E-04 0.93 13.3 T 8 -167.6403950 -0.664389E-08 0.536E-04 0.93 19.4 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -165.5817662 Eh change -0.6844479E-04 Eh gradient norm : 0.0035353 Eh/α predicted -0.5137440E-04 ( -24.94%) displ. norm : 0.4173101 α lambda -0.8676326E-04 maximum displ.: 0.1880775 α in ANC's #8, #10, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.6386424 -0.167639E+03 0.569E-02 0.94 0.0 T 2 -167.6386392 0.326827E-05 0.504E-02 0.93 1.0 T 3 -167.6386344 0.473449E-05 0.608E-02 0.93 1.0 T 4 -167.6386402 -0.571725E-05 0.346E-02 0.93 1.0 T 5 -167.6386473 -0.713958E-05 0.538E-03 0.93 1.9 T 6 -167.6386478 -0.494401E-06 0.278E-03 0.93 3.8 T 7 -167.6386478 -0.313593E-07 0.830E-04 0.93 12.6 T 8 -167.6386478 -0.575767E-08 0.749E-04 0.93 13.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5818309 Eh change -0.6469891E-04 Eh gradient norm : 0.0034257 Eh/α predicted -0.5094095E-04 ( -21.26%) displ. norm : 0.3175021 α lambda -0.1108260E-03 maximum displ.: 0.1339658 α in ANC's #9, #4, #8, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.6421347 -0.167642E+03 0.565E-02 0.94 0.0 T 2 -167.6421161 0.186126E-04 0.788E-02 0.93 1.0 T 3 -167.6421400 -0.238692E-04 0.451E-02 0.93 1.0 T 4 -167.6421425 -0.252720E-05 0.378E-02 0.94 1.0 T 5 -167.6421456 -0.303960E-05 0.644E-03 0.94 1.6 T 6 -167.6421466 -0.102083E-05 0.447E-03 0.93 2.3 T 7 -167.6421467 -0.879593E-07 0.102E-03 0.93 10.3 T 8 -167.6421467 -0.109296E-07 0.955E-04 0.93 10.9 T 9 -167.6421467 -0.383645E-08 0.390E-04 0.93 26.7 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.041 sec * total energy : -165.5818695 Eh change -0.3862086E-04 Eh gradient norm : 0.0048518 Eh/α predicted -0.6100036E-04 ( 57.95%) displ. norm : 0.4577802 α lambda -0.1101799E-03 maximum displ.: 0.2203371 α in ANC's #10, #8, #4, ... * RMSD in coord.: 0.5789672 α energy gain -0.1699727E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.1003445568115508E-002 Lowest eigenvalues of input Hessian 0.010000 0.010980 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011075 0.011186 0.011199 0.011342 0.011376 0.011469 0.011631 0.011861 0.011899 0.012364 Highest eigenvalues 2.181908 2.183990 2.297451 2.316579 2.356628 2.467516 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.6368062 -0.167637E+03 0.609E-02 0.94 0.0 T 2 -167.6367936 0.125643E-04 0.687E-02 0.93 1.0 T 3 -167.6368000 -0.642831E-05 0.582E-02 0.93 1.0 T 4 -167.6368073 -0.721554E-05 0.304E-02 0.93 1.0 T 5 -167.6368113 -0.404139E-05 0.427E-03 0.93 2.4 T 6 -167.6368116 -0.269668E-06 0.295E-03 0.93 3.5 T 7 -167.6368116 -0.309229E-07 0.944E-04 0.93 11.0 T 8 -167.6368116 -0.127478E-07 0.496E-04 0.93 21.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.042 sec * total energy : -165.5819312 Eh change -0.6173127E-04 Eh gradient norm : 0.0048765 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0396552 α lambda -0.5792370E-04 maximum displ.: 0.0144960 α in ANC's #1, #8, #28, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.6396224 -0.167640E+03 0.130E-02 0.94 0.0 T 2 -167.6396228 -0.388006E-06 0.115E-02 0.94 1.0 T 3 -167.6396228 -0.534333E-07 0.123E-02 0.94 1.0 T 4 -167.6396230 -0.196789E-06 0.872E-03 0.94 1.2 T 5 -167.6396233 -0.280620E-06 0.276E-03 0.94 3.8 T 6 -167.6396234 -0.764964E-07 0.133E-03 0.94 7.9 T 7 -167.6396234 -0.702434E-08 0.370E-04 0.94 28.2 T 8 -167.6396234 -0.142228E-08 0.222E-04 0.94 46.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5819727 Eh change -0.4147081E-04 Eh gradient norm : 0.0021688 Eh/α predicted -0.3066311E-04 ( -26.06%) displ. norm : 0.0663177 α lambda -0.4820391E-04 maximum displ.: 0.0292686 α in ANC's #8, #28, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -167.6421409 -0.167642E+03 0.274E-02 0.93 0.0 T 2 -167.6421339 0.706269E-05 0.463E-02 0.93 1.0 T 3 -167.6421445 -0.106778E-04 0.147E-02 0.93 1.0 T 4 -167.6421442 0.318542E-06 0.166E-02 0.93 1.0 T 5 -167.6421447 -0.512012E-06 0.798E-03 0.93 1.3 T 6 -167.6421451 -0.400577E-06 0.158E-03 0.93 6.6 T 7 -167.6421452 -0.282306E-07 0.643E-04 0.93 16.2 T 8 -167.6421452 -0.258331E-08 0.670E-04 0.93 15.6 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.041 sec * total energy : -165.5819955 Eh change -0.2278431E-04 Eh gradient norm : 0.0020927 Eh/α predicted -0.2423466E-04 ( 6.37%) displ. norm : 0.0581185 α lambda -0.2913537E-04 maximum displ.: 0.0278994 α in ANC's #8, #28, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -167.6422701 -0.167642E+03 0.285E-02 0.94 0.0 T 2 -167.6422644 0.572303E-05 0.451E-02 0.93 1.0 T 3 -167.6422729 -0.847862E-05 0.156E-02 0.94 1.0 T 4 -167.6422713 0.162718E-05 0.232E-02 0.94 1.0 T 5 -167.6422737 -0.248328E-05 0.553E-03 0.94 1.9 T 6 -167.6422739 -0.187138E-06 0.131E-03 0.94 8.0 T 7 -167.6422739 -0.128354E-07 0.551E-04 0.94 18.9 T 8 -167.6422739 -0.282867E-08 0.380E-04 0.94 27.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.041 sec * total energy : -165.5820071 Eh change -0.1156997E-04 Eh gradient norm : 0.0024338 Eh/α predicted -0.1461872E-04 ( 26.35%) displ. norm : 0.0410486 α lambda -0.2077886E-04 maximum displ.: 0.0212241 α in ANC's #8, #5, #23, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -167.6411874 -0.167641E+03 0.167E-02 0.93 0.0 T 2 -167.6411828 0.460579E-05 0.335E-02 0.93 1.0 T 3 -167.6411885 -0.573698E-05 0.900E-03 0.93 1.2 T 4 -167.6411882 0.326815E-06 0.114E-02 0.93 1.0 T 5 -167.6411888 -0.565714E-06 0.242E-03 0.93 4.3 T 6 -167.6411888 -0.514208E-07 0.938E-04 0.93 11.1 T 7 -167.6411888 -0.828933E-08 0.308E-04 0.93 33.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.041 sec * total energy : -165.5820214 Eh change -0.1429096E-04 Eh gradient norm : 0.0014603 Eh/α predicted -0.1040711E-04 ( -27.18%) displ. norm : 0.0907181 α lambda -0.1668610E-04 maximum displ.: 0.0505584 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -167.6395399 -0.167640E+03 0.223E-02 0.93 0.0 T 2 -167.6395374 0.246468E-05 0.265E-02 0.93 1.0 T 3 -167.6395411 -0.367439E-05 0.143E-02 0.93 1.0 T 4 -167.6395404 0.739942E-06 0.160E-02 0.93 1.0 T 5 -167.6395417 -0.135353E-05 0.658E-03 0.93 1.6 T 6 -167.6395419 -0.164511E-06 0.129E-03 0.93 8.1 T 7 -167.6395419 -0.126154E-07 0.464E-04 0.93 22.5 T 8 -167.6395419 -0.193205E-08 0.415E-04 0.93 25.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5820348 Eh change -0.1344058E-04 Eh gradient norm : 0.0015571 Eh/α predicted -0.8374069E-05 ( -37.70%) displ. norm : 0.0655389 α lambda -0.8525051E-05 maximum displ.: 0.0365768 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -167.6399605 -0.167640E+03 0.141E-02 0.93 0.0 T 2 -167.6399580 0.242362E-05 0.247E-02 0.93 1.0 T 3 -167.6399609 -0.285283E-05 0.869E-03 0.93 1.2 T 4 -167.6399599 0.960413E-06 0.630E-03 0.93 1.7 T 5 -167.6399611 -0.111623E-05 0.134E-03 0.93 7.8 T 6 -167.6399611 -0.161911E-07 0.796E-04 0.93 13.1 T 7 -167.6399611 -0.121160E-07 0.253E-04 0.93 41.3 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -165.5820451 Eh change -0.1031540E-04 Eh gradient norm : 0.0010892 Eh/α predicted -0.4271342E-05 ( -58.59%) displ. norm : 0.1454535 α lambda -0.1832125E-04 maximum displ.: 0.0781518 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -167.6409753 -0.167641E+03 0.281E-02 0.93 0.0 T 2 -167.6409717 0.358313E-05 0.347E-02 0.93 1.0 T 3 -167.6409749 -0.314570E-05 0.241E-02 0.93 1.0 T 4 -167.6409750 -0.726061E-07 0.154E-02 0.93 1.0 T 5 -167.6409766 -0.166513E-05 0.158E-03 0.93 6.6 T 6 -167.6409767 -0.231578E-07 0.152E-03 0.93 6.9 T 7 -167.6409767 -0.150709E-07 0.470E-04 0.93 22.2 T 8 -167.6409767 -0.220794E-08 0.373E-04 0.93 27.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5820628 Eh change -0.1770057E-04 Eh gradient norm : 0.0012962 Eh/α predicted -0.9247253E-05 ( -47.76%) displ. norm : 0.1537233 α lambda -0.1344748E-04 maximum displ.: 0.0809088 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -167.6409941 -0.167641E+03 0.312E-02 0.94 0.0 T 2 -167.6409836 0.105104E-04 0.534E-02 0.93 1.0 T 3 -167.6409954 -0.118736E-04 0.195E-02 0.93 1.0 T 4 -167.6409936 0.178606E-05 0.179E-02 0.94 1.0 T 5 -167.6409962 -0.255243E-05 0.209E-03 0.94 5.0 T 6 -167.6409963 -0.109899E-06 0.165E-03 0.93 6.3 T 7 -167.6409963 -0.236888E-07 0.460E-04 0.93 22.7 T 8 -167.6409963 0.374712E-09 0.369E-04 0.93 28.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.041 sec * total energy : -165.5820769 Eh change -0.1408323E-04 Eh gradient norm : 0.0015459 Eh/α predicted -0.6795657E-05 ( -51.75%) displ. norm : 0.2043684 α lambda -0.1651808E-04 maximum displ.: 0.1062836 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -167.6406795 -0.167641E+03 0.380E-02 0.94 0.0 T 2 -167.6406733 0.618230E-05 0.467E-02 0.94 1.0 T 3 -167.6406785 -0.516913E-05 0.323E-02 0.94 1.0 T 4 -167.6406799 -0.141823E-05 0.210E-02 0.94 1.0 T 5 -167.6406816 -0.168196E-05 0.275E-03 0.94 3.8 T 6 -167.6406818 -0.209123E-06 0.123E-03 0.94 8.5 T 7 -167.6406818 -0.403458E-08 0.614E-04 0.94 17.0 T 8 -167.6406818 -0.362544E-08 0.434E-04 0.94 24.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5820945 Eh change -0.1757953E-04 Eh gradient norm : 0.0014860 Eh/α predicted -0.8416827E-05 ( -52.12%) displ. norm : 0.2782385 α lambda -0.2270500E-04 maximum displ.: 0.1413139 α in ANC's #8, #5, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -167.6401076 -0.167640E+03 0.503E-02 0.94 0.0 T 2 -167.6401051 0.251244E-05 0.407E-02 0.94 1.0 T 3 -167.6400935 0.116228E-04 0.635E-02 0.94 1.0 T 4 -167.6401061 -0.126623E-04 0.168E-02 0.94 1.0 T 5 -167.6401097 -0.354896E-05 0.263E-03 0.94 4.0 T 6 -167.6401099 -0.195075E-06 0.123E-03 0.94 8.5 T 7 -167.6401099 -0.135491E-07 0.918E-04 0.94 11.4 T 8 -167.6401099 -0.524295E-08 0.404E-04 0.94 25.8 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.041 sec * total energy : -165.5821172 Eh change -0.2272125E-04 Eh gradient norm : 0.0014649 Eh/α predicted -0.1174455E-04 ( -48.31%) displ. norm : 0.1894887 α lambda -0.1524476E-04 maximum displ.: 0.0892210 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -167.6403350 -0.167640E+03 0.358E-02 0.94 0.0 T 2 -167.6403355 -0.542139E-06 0.216E-02 0.94 1.0 T 3 -167.6403278 0.778089E-05 0.341E-02 0.94 1.0 T 4 -167.6403352 -0.747535E-05 0.856E-03 0.94 1.2 T 5 -167.6403360 -0.758780E-06 0.310E-03 0.94 3.4 T 6 -167.6403361 -0.842762E-07 0.863E-04 0.94 12.1 T 7 -167.6403361 -0.573462E-08 0.609E-04 0.94 17.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.041 sec * total energy : -165.5821334 Eh change -0.1622190E-04 Eh gradient norm : 0.0012926 Eh/α predicted -0.7744643E-05 ( -52.26%) displ. norm : 0.1782019 α lambda -0.1361860E-04 maximum displ.: 0.0862478 α in ANC's #3, #8, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -167.6404285 -0.167640E+03 0.327E-02 0.94 0.0 T 2 -167.6404291 -0.527458E-06 0.196E-02 0.94 1.0 T 3 -167.6404250 0.403259E-05 0.253E-02 0.94 1.0 T 4 -167.6404288 -0.380693E-05 0.719E-03 0.94 1.5 T 5 -167.6404294 -0.554628E-06 0.316E-03 0.94 3.3 T 6 -167.6404295 -0.720762E-07 0.586E-04 0.94 17.8 T 7 -167.6404295 -0.288441E-08 0.619E-04 0.94 16.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.041 sec * total energy : -165.5821475 Eh change -0.1404148E-04 Eh gradient norm : 0.0010807 Eh/α predicted -0.6906290E-05 ( -50.82%) displ. norm : 0.1176486 α lambda -0.1039619E-04 maximum displ.: 0.0616455 α in ANC's #3, #8, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -167.6407760 -0.167641E+03 0.240E-02 0.94 0.0 T 2 -167.6407715 0.448240E-05 0.365E-02 0.94 1.0 T 3 -167.6407766 -0.504668E-05 0.165E-02 0.94 1.0 T 4 -167.6407759 0.644292E-06 0.147E-02 0.94 1.0 T 5 -167.6407772 -0.128778E-05 0.222E-03 0.94 4.7 T 6 -167.6407773 -0.567182E-07 0.790E-04 0.94 13.2 T 7 -167.6407773 -0.635274E-08 0.423E-04 0.94 24.6 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -165.5821579 Eh change -0.1039888E-04 Eh gradient norm : 0.0008849 Eh/α predicted -0.5231689E-05 ( -49.69%) displ. norm : 0.0958182 α lambda -0.7820964E-05 maximum displ.: 0.0534921 α in ANC's #3, #17, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -167.6408659 -0.167641E+03 0.169E-02 0.94 0.0 T 2 -167.6408655 0.396523E-06 0.156E-02 0.94 1.0 T 3 -167.6408654 0.955213E-07 0.160E-02 0.94 1.0 T 4 -167.6408658 -0.380902E-06 0.131E-02 0.94 1.0 T 5 -167.6408663 -0.568392E-06 0.159E-03 0.94 6.6 T 6 -167.6408664 -0.339418E-07 0.742E-04 0.94 14.0 T 7 -167.6408664 -0.206495E-08 0.273E-04 0.94 38.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.041 sec * total energy : -165.5821660 Eh change -0.8134352E-05 Eh gradient norm : 0.0009156 Eh/α predicted -0.3928687E-05 ( -51.70%) displ. norm : 0.0925576 α lambda -0.7325532E-05 maximum displ.: 0.0528857 α in ANC's #3, #17, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -167.6405915 -0.167641E+03 0.154E-02 0.94 0.0 T 2 -167.6405914 0.114728E-06 0.133E-02 0.94 1.0 T 3 -167.6405913 0.920464E-07 0.139E-02 0.94 1.0 T 4 -167.6405916 -0.224989E-06 0.120E-02 0.94 1.0 T 5 -167.6405921 -0.497453E-06 0.209E-03 0.94 5.0 T 6 -167.6405921 -0.441310E-07 0.984E-04 0.94 10.6 T 7 -167.6405921 -0.318386E-08 0.264E-04 0.94 39.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.041 sec * total energy : -165.5821736 Eh change -0.7581394E-05 Eh gradient norm : 0.0008904 Eh/α predicted -0.3680134E-05 ( -51.46%) displ. norm : 0.0782041 α lambda -0.5994369E-05 maximum displ.: 0.0455991 α in ANC's #3, #17, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -167.6406842 -0.167641E+03 0.129E-02 0.94 0.0 T 2 -167.6406840 0.247030E-06 0.128E-02 0.94 1.0 T 3 -167.6406842 -0.283728E-06 0.107E-02 0.94 1.0 T 4 -167.6406843 -0.349955E-07 0.105E-02 0.94 1.0 T 5 -167.6406846 -0.360920E-06 0.138E-03 0.94 7.5 T 6 -167.6406847 -0.341569E-07 0.852E-04 0.94 12.2 T 7 -167.6406847 -0.291155E-08 0.213E-04 0.94 48.8 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.042 sec * total energy : -165.5821800 Eh change -0.6373408E-05 Eh gradient norm : 0.0007204 Eh/α predicted -0.3006083E-05 ( -52.83%) displ. norm : 0.0760062 α lambda -0.5229646E-05 maximum displ.: 0.0462874 α in ANC's #3, #17, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -167.6405524 -0.167641E+03 0.123E-02 0.94 0.0 T 2 -167.6405524 -0.621904E-08 0.112E-02 0.94 1.0 T 3 -167.6405527 -0.276553E-06 0.831E-03 0.94 1.3 T 4 -167.6405524 0.252173E-06 0.797E-03 0.94 1.3 T 5 -167.6405528 -0.383762E-06 0.119E-03 0.94 8.8 T 6 -167.6405529 -0.307250E-07 0.460E-04 0.94 22.7 T 7 -167.6405529 -0.124132E-08 0.301E-04 0.94 34.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.041 sec * total energy : -165.5821857 Eh change -0.5784464E-05 Eh gradient norm : 0.0006626 Eh/α predicted -0.2624512E-05 ( -54.63%) displ. norm : 0.0915310 α lambda -0.5876508E-05 maximum displ.: 0.0563232 α in ANC's #3, #5, #17, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -167.6403475 -0.167640E+03 0.149E-02 0.94 0.0 T 2 -167.6403474 0.112455E-06 0.126E-02 0.94 1.0 T 3 -167.6403476 -0.195024E-06 0.111E-02 0.94 1.0 T 4 -167.6403477 -0.123009E-06 0.598E-03 0.94 1.7 T 5 -167.6403480 -0.263758E-06 0.193E-03 0.94 5.4 T 6 -167.6403480 -0.321869E-07 0.111E-03 0.94 9.4 T 7 -167.6403480 -0.502365E-08 0.287E-04 0.94 36.3 T 8 -167.6403480 -0.113278E-08 0.190E-04 0.94 55.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5821925 Eh change -0.6727581E-05 Eh gradient norm : 0.0007777 Eh/α predicted -0.2951716E-05 ( -56.13%) displ. norm : 0.1315830 α lambda -0.7909847E-05 maximum displ.: 0.0808832 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -167.6403304 -0.167640E+03 0.220E-02 0.94 0.0 T 2 -167.6403300 0.323774E-06 0.178E-02 0.94 1.0 T 3 -167.6403302 -0.143241E-06 0.170E-02 0.94 1.0 T 4 -167.6403305 -0.281257E-06 0.987E-03 0.94 1.1 T 5 -167.6403311 -0.688188E-06 0.252E-03 0.94 4.1 T 6 -167.6403312 -0.548099E-07 0.113E-03 0.94 9.3 T 7 -167.6403312 -0.549340E-08 0.416E-04 0.94 25.1 T 8 -167.6403312 -0.241056E-08 0.299E-04 0.94 34.9 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5822018 Eh change -0.9301530E-05 Eh gradient norm : 0.0010643 Eh/α predicted -0.3988517E-05 ( -57.12%) displ. norm : 0.1899479 α lambda -0.1068808E-04 maximum displ.: 0.1163184 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -167.6400384 -0.167640E+03 0.310E-02 0.94 0.0 T 2 -167.6400375 0.850050E-06 0.253E-02 0.94 1.0 T 3 -167.6400366 0.963119E-06 0.301E-02 0.94 1.0 T 4 -167.6400364 0.171220E-06 0.171E-02 0.94 1.0 T 5 -167.6400396 -0.321585E-05 0.245E-03 0.94 4.3 T 6 -167.6400397 -0.842353E-07 0.113E-03 0.94 9.2 T 7 -167.6400397 -0.527862E-08 0.520E-04 0.94 20.1 T 8 -167.6400397 -0.261585E-08 0.401E-04 0.94 26.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5822143 Eh change -0.1252665E-04 Eh gradient norm : 0.0012915 Eh/α predicted -0.5434530E-05 ( -56.62%) displ. norm : 0.2357692 α lambda -0.1247125E-04 maximum displ.: 0.1445103 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -167.6399649 -0.167640E+03 0.367E-02 0.94 0.0 T 2 -167.6399642 0.699421E-06 0.296E-02 0.94 1.0 T 3 -167.6399610 0.317789E-05 0.404E-02 0.94 1.0 T 4 -167.6399635 -0.249986E-05 0.148E-02 0.94 1.0 T 5 -167.6399662 -0.262643E-05 0.329E-03 0.94 3.2 T 6 -167.6399663 -0.134311E-06 0.127E-03 0.94 8.2 T 7 -167.6399663 -0.787398E-08 0.570E-04 0.94 18.3 T 8 -167.6399663 -0.385887E-08 0.347E-04 0.94 30.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.041 sec * total energy : -165.5822283 Eh change -0.1402791E-04 Eh gradient norm : 0.0011316 Eh/α predicted -0.6392573E-05 ( -54.43%) displ. norm : 0.2382310 α lambda -0.1152564E-04 maximum displ.: 0.1476183 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -167.6400462 -0.167640E+03 0.375E-02 0.94 0.0 T 2 -167.6400428 0.342798E-05 0.388E-02 0.93 1.0 T 3 -167.6400431 -0.249140E-06 0.368E-02 0.93 1.0 T 4 -167.6400465 -0.341305E-05 0.125E-02 0.93 1.0 T 5 -167.6400476 -0.116178E-05 0.239E-03 0.93 4.4 T 6 -167.6400478 -0.137740E-06 0.917E-04 0.93 11.4 T 7 -167.6400478 -0.608219E-08 0.703E-04 0.93 14.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.041 sec * total energy : -165.5822411 Eh change -0.1280380E-04 Eh gradient norm : 0.0008927 Eh/α predicted -0.5910879E-05 ( -53.83%) displ. norm : 0.2210377 α lambda -0.1025934E-04 maximum displ.: 0.1373972 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -167.6402914 -0.167640E+03 0.330E-02 0.93 0.0 T 2 -167.6402895 0.190224E-05 0.305E-02 0.93 1.0 T 3 -167.6402874 0.207069E-05 0.366E-02 0.93 1.0 T 4 -167.6402913 -0.389628E-05 0.149E-02 0.93 1.0 T 5 -167.6402926 -0.124060E-05 0.193E-03 0.93 5.4 T 6 -167.6402927 -0.110366E-06 0.117E-03 0.93 8.9 T 7 -167.6402927 -0.590921E-08 0.510E-04 0.93 20.4 T 8 -167.6402927 -0.160534E-08 0.281E-04 0.93 37.0 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.041 sec * total energy : -165.5822528 Eh change -0.1166323E-04 Eh gradient norm : 0.0008942 Eh/α predicted -0.5245084E-05 ( -55.03%) displ. norm : 0.2592885 α lambda -0.1055874E-04 maximum displ.: 0.1610819 α in ANC's #3, #5, #6, ... * RMSD in coord.: 0.2845880 α energy gain -0.3832745E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0737099693726548E-002 Lowest eigenvalues of input Hessian 0.010000 0.010721 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010806 0.010893 0.010943 0.011072 0.011094 0.011163 0.011366 0.011587 0.011638 0.012047 Highest eigenvalues 2.182289 2.183999 2.295258 2.319986 2.355624 2.468511 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -167.6402847 -0.167640E+03 0.402E-02 0.93 0.0 T 2 -167.6402762 0.854293E-05 0.510E-02 0.93 1.0 T 3 -167.6402838 -0.767634E-05 0.334E-02 0.93 1.0 T 4 -167.6402843 -0.459450E-06 0.200E-02 0.93 1.0 T 5 -167.6402871 -0.282256E-05 0.239E-03 0.93 4.4 T 6 -167.6402873 -0.159555E-06 0.150E-03 0.93 7.0 T 7 -167.6402873 -0.996658E-08 0.566E-04 0.93 18.4 T 8 -167.6402873 -0.210193E-08 0.358E-04 0.93 29.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.042 sec * total energy : -165.5822643 Eh change -0.1146600E-04 Eh gradient norm : 0.0010541 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0202470 α lambda -0.4198878E-05 maximum displ.: 0.0075021 α in ANC's #5, #12, #29, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -167.6406837 -0.167641E+03 0.764E-03 0.93 0.0 T 2 -167.6406833 0.439919E-06 0.139E-02 0.93 1.0 T 3 -167.6406840 -0.705186E-06 0.426E-03 0.93 2.4 T 4 -167.6406839 0.105603E-06 0.518E-03 0.93 2.0 T 5 -167.6406840 -0.131574E-06 0.100E-03 0.93 10.4 T 6 -167.6406840 -0.292211E-07 0.310E-04 0.93 33.6 T 7 -167.6406840 -0.782222E-09 0.213E-04 0.93 49.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.042 sec * total energy : -165.5822688 Eh change -0.4510420E-05 Eh gradient norm : 0.0005635 Eh/α predicted -0.2365211E-05 ( -47.56%) displ. norm : 0.0474515 α lambda -0.6643640E-05 maximum displ.: 0.0186180 α in ANC's #5, #12, #39, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0468954 Eh -29.4273 kcal/mol total RMSD : 1.2196616 a0 0.6454 Å total power (kW/mol): -1.8106452 (step) -10.4867 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.741 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.502 sec ( 4.276%) ANC generation ... 0 min, 0.034 sec ( 0.289%) coordinate transformation ... 0 min, 0.004 sec ( 0.038%) single point calculation ... 0 min, 11.059 sec ( 94.192%) optimization log ... 0 min, 0.033 sec ( 0.282%) hessian update ... 0 min, 0.005 sec ( 0.047%) rational function ... 0 min, 0.029 sec ( 0.251%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -5.12547868566663 0.69226051643077 5.05096743383027 Mo -5.48340146112757 2.75669472506239 5.36502357075929 N -5.87923505850713 3.21196673740616 7.37385331701058 C -4.86379258328428 3.58803274457302 8.31919245777489 C -3.69035933177913 2.62153424264599 8.02748060001442 N -3.53250291652092 2.36717842208731 6.57468334819648 C -3.12110635634246 0.97039329174205 6.33694629299662 C -4.35330373926575 0.08582512909044 6.10910614394514 C -2.56084490623683 3.30646708600852 5.98989434640749 C -3.17932450836748 4.69115436416661 5.80916419348146 N -4.51224491175603 4.53563575470652 5.24791426663338 H -4.03978886777802 -0.93326017096115 5.84702027228565 H -4.95959827937362 0.02426351225431 7.02578036546792 H -2.51449014700459 0.92774625167433 5.42704240743175 H -2.51695590870436 0.57981212557894 7.16340066850525 H -3.22168291046924 5.23806914092422 6.75751104246754 H -2.57215336322588 5.29056285711090 5.11948654232619 H -1.65136406115388 3.37277471369474 6.60064882025325 H -2.28524649874203 2.93671318818478 4.99721814100445 H -5.20029044330531 3.45097818975144 9.35447029859877 H -4.59272519220553 4.63609574675383 8.17458812771358 H -3.93185109666135 1.67137900226324 8.51314001027750 H -2.75822606715934 3.00584459164282 8.45612935958890 C -7.16892880012440 5.56140580380605 -0.52924924528330 C -6.68087362139725 4.47462283969156 0.36708134226826 O -5.92172926760395 4.67564987541792 1.31137171508697 C -7.10378667167627 3.08206902413924 0.07557743317728 C -7.44763704783649 2.60421382578020 -1.19120083788220 C -7.69334521193441 1.25425699231541 -1.36540337812045 C -7.56033877003282 0.37764566684106 -0.29636261042801 F -7.74638313315086 -0.93099950292883 -0.52892855759009 C -7.22176138836919 0.82653487443053 0.97971633952745 C -6.93447181415991 -0.07769434470195 2.13833246121876 O -7.25790104213547 -1.25731861507559 2.17552219989897 N -6.25183481638063 0.59883801193914 3.10253508637104 C -5.68508006867175 -0.02092297470639 4.12227548718892 C -7.04328300651209 2.19231684340463 1.14065825948552 C -3.12927024377508 10.68003020330346 -1.98893971244488 C -3.88097943863793 9.59784818929332 -1.27629046770862 O -4.93362641571913 9.14801939618810 -1.68203820683641 C -3.27528461436449 9.07165519378403 -0.01571839514670 C -1.91564745373600 9.16659305306996 0.28036490849425 C -1.41989614689808 8.60849480437618 1.44428213951770 C -2.27820579757561 7.96083092913521 2.31730696481002 F -1.74147220503486 7.42510206270779 3.43409479224126 C -3.64639768131159 7.87359199474074 2.06888966903107 C -4.62641473848473 7.21702850209351 2.97655469586251 O -5.82242909965150 7.49902383113556 2.94170659603810 N -4.07583722820728 6.32900851410271 3.84796038535582 C -4.86889868930865 5.41506984869321 4.33797873747163 C -4.11826742377618 8.43664411452058 0.88929714061520 C -9.74877118306823 -4.04606704900353 2.79061818350031 C -8.85868780666640 -3.41617576136642 3.81539215498499 O -7.94426679958561 -4.01099107370744 4.34775777065071 C -9.11726499619783 -1.98355005623322 4.15888788843627 C -9.95557109192704 -1.15295332909032 3.41724488249212 C -10.06988281151416 0.18802135291144 3.73852946373208 C -9.34099813078297 0.69729462508275 4.79794463439470 F -9.47945345309946 2.00582182591832 5.11428139556605 C -8.51436841115505 -0.10723061181642 5.57462684591215 C -7.79238955655121 0.40657801883941 6.77229741728448 O -7.74584752486495 -0.24232583868946 7.80903351795223 N -7.13663110670158 1.59380019854928 6.60671302750598 C -6.68523665111701 2.23653787426009 7.66797056121716 C -8.42872178914708 -1.45235670362933 5.24493960387394 H -8.21964362079041 5.41928717195249 -0.76529986580363 H -7.01374566061778 6.52627946481482 -0.05372664487762 H -6.60097954871648 5.54372057341534 -1.45907084418123 H -7.50374382682485 3.26870764403155 -2.03783186866550 H -7.96270916019257 0.85751507958949 -2.33153239023300 H -5.62994670996021 -1.11963976749640 4.14671018239629 H -6.88093655945815 2.57810392842630 2.12957436201663 H -2.82121566002146 11.45202047365450 -1.28933603494685 H -2.23958293397809 10.25482393925005 -2.44955137057145 H -3.75640577430480 11.10507511585687 -2.76801358330764 H -1.23730283475055 9.65895882379326 -0.39659445798040 H -0.37106856663353 8.66510459317179 1.68966943051240 H -5.87008004907920 5.33317273055253 3.92263103246503 H -5.17700150351741 8.37704350639017 0.68298842334723 H -9.54168197012627 -5.11134824656746 2.73639815814253 H -9.53334185925150 -3.59336811878961 1.82404350889559 H -10.79414551139259 -3.87739787806993 3.03312739846174 H -10.50797601612227 -1.53851373887859 2.57666523861476 H -10.71219176407486 0.84927971546757 3.17787503018693 H -6.95308208857937 1.94595082076488 8.69148342990845 H -7.80362320312962 -2.10499737096432 5.83819110788708 N -4.67242833686228 2.80970234641211 3.19994973849727 H -3.75801536771482 2.69706906078206 2.77457565990148 H -5.12900274508610 3.62840268761242 2.80548573083302 H -5.27203597477910 1.99320979911774 3.00052482745927 N -6.90746060562947 3.38133833183634 4.42461337049635 N -7.67702870498383 3.82092172153874 3.71632511381754 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.1186 N1-C8=1.4435 N1-C36=1.2978 Mo2-N1=2.1186 Mo2-N3=2.0975 Mo2-N6=2.3283 Mo2-N11=2.0301 Mo2-N63=2.3722 Mo2-C64=2.6493 Mo2-N87=2.3126 Mo2-N91=1.8173 N3-Mo2=2.0975 N3-C4=1.4374 N3-C64=1.2991 C4-N3=1.4374 C4-C5=1.5480 C4-H20=1.0972 C4-H21=1.0922 C5-C4=1.5480 C5-N6=1.4833 C5-H22=1.0941 C5-H23=1.0956 N6-Mo2=2.3283 N6-C5=1.4833 N6-C7=1.4754 N6-C9=1.4725 C7-N6=1.4754 C7-C8=1.5338 C7-H14=1.0944 C7-H15=1.0957 C8-N1=1.4435 C8-C7=1.5338 C8-H12=1.0980 C8-H13=1.1008 C9-N6=1.4725 C9-C10=1.5273 C9-H18=1.0975 C9-H19=1.0946 C10-C9=1.5273 C10-N11=1.4546 C10-H16=1.0956 C10-H17=1.0971 N11-Mo2=2.0301 N11-C10=1.4546 N11-C50=1.3148 H12-C8=1.0980 H13-C8=1.1008 H14-C7=1.0944 H15-C7=1.0957 H16-C10=1.0956 H17-C10=1.0971 H18-C9=1.0975 H19-C9=1.0946 H20-C4=1.0972 H21-C4=1.0922 H22-C5=1.0941 H23-C5=1.0956 C24-C25=1.4909 C24-H66=1.0862 C24-H67=1.0868 C24-H68=1.0897 C25-C24=1.4909 C25-O26=1.2282 C25-C27=1.4843 O26-C25=1.2282 C27-C25=1.4843 C27-C28=1.3969 C27-C37=1.3891 C28-C27=1.3969 C28-C29=1.3831 C28-H69=1.0777 C29-C28=1.3831 C29-C30=1.3889 C29-H70=1.0786 C30-C29=1.3889 C30-F31=1.3421 C30-C32=1.3945 F31-C30=1.3421 C32-C30=1.3945 C32-C33=1.4975 C32-C37=1.3868 C33-C32=1.4975 C33-O34=1.2237 C33-N35=1.3614 O34-C33=1.2237 N35-C33=1.3614 N35-C36=1.3211 C36-N1=1.2978 C36-N35=1.3211 C36-H71=1.1004 C37-C27=1.3891 C37-C32=1.3868 C37-H72=1.0738 C38-C39=1.4980 C38-H73=1.0864 C38-H74=1.0884 C38-H75=1.0867 C39-C38=1.4980 C39-O40=1.2145 C39-C41=1.4943 O40-C39=1.2145 C41-C39=1.4943 C41-C42=1.3947 C41-C51=1.3903 C42-C41=1.3947 C42-C43=1.3827 C42-H76=1.0774 C43-C42=1.3827 C43-C44=1.3850 C43-H77=1.0786 C44-C43=1.3850 C44-F45=1.3499 C44-C46=1.3933 F45-C44=1.3499 C46-C44=1.3933 C46-C47=1.4884 C46-C51=1.3897 C47-C46=1.4884 C47-O48=1.2293 C47-N49=1.3605 O48-C47=1.2293 N49-C47=1.3605 N49-C50=1.3055 C50-N11=1.3148 C50-N49=1.3055 C50-H78=1.0870 C51-C41=1.3903 C51-C46=1.3897 C51-H79=1.0803 C52-C53=1.4964 C52-H80=1.0866 C52-H81=1.0889 C52-H82=1.0863 C53-C52=1.4964 C53-O54=1.2138 C53-C55=1.4958 O54-C53=1.2138 C55-C53=1.4958 C55-C56=1.3938 C55-C65=1.3913 C56-C55=1.3938 C56-C57=1.3837 C56-H83=1.0772 C57-C56=1.3837 C57-C58=1.3831 C57-H84=1.0790 C58-C57=1.3831 C58-F59=1.3533 C58-C60=1.3906 F59-C58=1.3533 C60-C58=1.3906 C60-C61=1.4899 C60-C65=1.3876 C61-C60=1.4899 C61-O62=1.2240 C61-N63=1.3664 O62-C61=1.2240 N63-Mo2=2.3722 N63-C61=1.3664 N63-C64=1.3203 C64-Mo2=2.6493 C64-N3=1.2991 C64-N63=1.3203 C64-H85=1.0972 C65-C55=1.3913 C65-C60=1.3876 C65-H86=1.0810 H66-C24=1.0862 H67-C24=1.0868 H68-C24=1.0897 H69-C28=1.0777 H70-C29=1.0786 H71-C36=1.1004 H72-C37=1.0738 H73-C38=1.0864 H74-C38=1.0884 H75-C38=1.0867 H76-C42=1.0774 H77-C43=1.0786 H78-C50=1.0870 H79-C51=1.0803 H80-C52=1.0866 H81-C52=1.0889 H82-C52=1.0863 H83-C56=1.0772 H84-C57=1.0790 H85-C64=1.0972 H86-C65=1.0810 N87-Mo2=2.3126 N87-H88=1.0148 N87-H89=1.0170 N87-H90=1.0325 H88-N87=1.0148 H89-N87=1.0170 H90-N87=1.0325 N91-Mo2=1.8173 N91-N92=1.1345 N92-N91=1.1345 C H Rav=1.0887 sigma=0.0077 Rmin=1.0738 Rmax=1.1008 33 C C Rav=1.4350 sigma=0.0576 Rmin=1.3827 Rmax=1.5480 30 N H Rav=1.0214 sigma=0.0079 Rmin=1.0148 Rmax=1.0325 3 N C Rav=1.3809 sigma=0.0694 Rmin=1.2978 Rmax=1.4833 15 N N Rav=1.1345 sigma=0.0000 Rmin=1.1345 Rmax=1.1345 1 O C Rav=1.2222 sigma=0.0061 Rmin=1.2138 Rmax=1.2293 6 F C Rav=1.3485 sigma=0.0047 Rmin=1.3421 Rmax=1.3533 3 Mo C Rav=2.6493 sigma=0.0000 Rmin=2.6493 Rmax=2.6493 1 Mo N Rav=2.1538 sigma=0.1837 Rmin=1.8173 Rmax=2.3722 7 selected bond angles (degree) -------------------- C8-N1-Mo2=113.02 C36-N1-Mo2=124.66 C36-N1-C8=121.62 N3-Mo2-N1=112.67 N6-Mo2-N1= 76.85 N6-Mo2-N3= 72.35 N11-Mo2-N1=139.86 N11-Mo2-N3= 87.44 N11-Mo2-N6= 77.04 N63-Mo2-N1= 73.60 N63-Mo2-N3= 58.24 N63-Mo2-N6=103.30 N63-Mo2-N11=142.48 C64-Mo2-N1= 90.81 C64-Mo2-N3= 28.89 C64-Mo2-N6= 84.01 C64-Mo2-N11=116.05 C64-Mo2-N63= 29.84 N87-Mo2-N1= 79.88 N87-Mo2-N3=163.31 N87-Mo2-N6=101.33 N87-Mo2-N11= 76.00 N87-Mo2-N63=138.22 N87-Mo2-C64=167.80 N91-Mo2-N1=112.99 N91-Mo2-N3=105.85 N91-Mo2-N6=169.41 N91-Mo2-N11= 92.51 N91-Mo2-N63= 83.87 N91-Mo2-C64= 99.31 N91-Mo2-N87= 77.43 C4-N3-Mo2=123.60 C64-N3-Mo2= 99.84 C64-N3-C4=119.07 C5-C4-N3=104.37 H20-C4-N3=111.79 H20-C4-C5=109.41 H21-C4-N3=109.84 H21-C4-C5=112.71 H21-C4-H20=108.72 N6-C5-C4=111.86 H22-C5-C4=106.93 H22-C5-N6=108.02 H23-C5-C4=110.62 H23-C5-N6=110.66 H23-C5-H22=108.59 C5-N6-Mo2=113.02 C7-N6-Mo2=107.96 C7-N6-C5=110.48 C9-N6-Mo2=103.88 C9-N6-C5=110.48 C9-N6-C7=110.85 C8-C7-N6=110.24 H14-C7-N6=108.99 H14-C7-C8=107.42 H15-C7-N6=111.70 H15-C7-C8=110.45 H15-C7-H14=107.91 C7-C8-N1=107.24 H12-C8-N1=111.57 H12-C8-C7=109.96 H13-C8-N1=109.83 H13-C8-C7=110.55 H13-C8-H12=107.71 C10-C9-N6=110.98 H18-C9-N6=111.37 H18-C9-C10=110.28 H19-C9-N6=108.11 H19-C9-C10=107.51 H19-C9-H18=108.45 N11-C10-C9=108.65 H16-C10-C9=111.46 H16-C10-N11=110.61 H17-C10-C9=110.22 H17-C10-N11=108.84 H17-C10-H16=107.03 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=321.07 N3-Mo2-N1-C36=131.62 N6-Mo2-N1-C8= 25.28 N6-Mo2-N1-C36=195.84 N11-Mo2-N1-C8= 75.91 N11-Mo2-N1-C36=246.46 N63-Mo2-N1-C8=276.92 N63-Mo2-N1-C36= 87.48 C64-Mo2-N1-C8=301.63 C64-Mo2-N1-C36=112.18 N87-Mo2-N1-C8=129.56 N87-Mo2-N1-C36=300.11 N91-Mo2-N1-C8=201.15 N91-Mo2-N1-C36= 11.70 C4-N3-Mo2-N1= 91.48 C4-N3-Mo2-N6= 24.54 C4-N3-Mo2-N11=307.32 C4-N3-Mo2-N63=143.28 C4-N3-Mo2-C64=135.01 C4-N3-Mo2-N87=314.61 C4-N3-Mo2-N91=215.44 C64-N3-Mo2-N1=316.47 C64-N3-Mo2-N6=249.52 C64-N3-Mo2-N11=172.31 C64-N3-Mo2-N63= 8.26 C64-N3-Mo2-N87=179.60 C64-N3-Mo2-N91= 80.43 C5-C4-N3-Mo2=317.66 C5-C4-N3-C64= 84.82 H20-C4-N3-Mo2=199.50 H20-C4-N3-C64=326.66 H21-C4-N3-Mo2= 78.73 H21-C4-N3-C64=205.89 N6-C5-C4-N3= 38.23 N6-C5-C4-H20=158.01 N6-C5-C4-H21=279.09 H22-C5-C4-N3=280.16 H22-C5-C4-H20= 39.94 H22-C5-C4-H21=161.02 H23-C5-C4-N3=162.09 H23-C5-C4-H20=281.86 H23-C5-C4-H21= 42.95 C5-N6-Mo2-N1=242.11 C5-N6-Mo2-N3= 1.43 C5-N6-Mo2-N11= 92.87 C5-N6-Mo2-N63=311.43 C5-N6-Mo2-C64=334.36 C5-N6-Mo2-N87=165.46 C5-N6-Mo2-N91= 83.27 C7-N6-Mo2-N1= 4.61 C7-N6-Mo2-N3=123.92 C7-N6-Mo2-N11=215.36 C7-N6-Mo2-N63= 73.93 C7-N6-Mo2-C64= 96.85 C7-N6-Mo2-N87=287.95 C7-N6-Mo2-N91=205.76 C9-N6-Mo2-N1=122.35 C9-N6-Mo2-N3=241.66 C9-N6-Mo2-N11=333.10 C9-N6-Mo2-N63=191.66 C9-N6-Mo2-C64=214.59 C9-N6-Mo2-N87= 45.69 C9-N6-Mo2-N91=323.50 Mo2-N6-C5-C4=337.17 Mo2-N6-C5-H22= 94.59 Mo2-N6-C5-H23=213.33 C7-N6-C5-C4=216.09 C7-N6-C5-H22=333.51 C7-N6-C5-H23= 92.25 C9-N6-C5-C4= 93.07 C9-N6-C5-H22=210.49 C9-N6-C5-H23=329.23 C8-C7-N6-Mo2=328.43 C8-C7-N6-C5= 92.47 C8-C7-N6-C9=215.27 H14-C7-N6-Mo2= 86.09 H14-C7-N6-C5=210.13 H14-C7-N6-C9=332.94 H15-C7-N6-Mo2=205.24 H15-C7-N6-C5=329.28 H15-C7-N6-C9= 92.08 C7-C8-N1-Mo2=309.93 C7-C8-N1-C36=139.05 H12-C8-N1-Mo2=189.46 H12-C8-N1-C36= 18.58 H13-C8-N1-Mo2= 70.10 H13-C8-N1-C36=259.22 N1-C8-C7-N6= 53.64 N1-C8-C7-H14=295.01 N1-C8-C7-H15=177.56 H12-C8-C7-N6=175.12 H12-C8-C7-H14= 56.50 H12-C8-C7-H15=299.04 H13-C8-C7-N6=293.92 H13-C8-C7-H14=175.29 H13-C8-C7-H15= 57.84 C10-C9-N6-Mo2= 45.23 C10-C9-N6-C5=283.75 C10-C9-N6-C7=160.95 H18-C9-N6-Mo2=168.51 H18-C9-N6-C5= 47.03 H18-C9-N6-C7=284.23 H19-C9-N6-Mo2=287.55 H19-C9-N6-C5=166.07 H19-C9-N6-C7= 43.27 N11-C10-C9-N6=315.79 N11-C10-C9-H18=191.89 N11-C10-C9-H19= 73.84 H16-C10-C9-N6= 77.92 H16-C10-C9-H18=314.02 H16-C10-C9-H19=195.96 H17-C10-C9-N6=196.61 H17-C10-C9-H18= 72.71 H17-C10-C9-H19=314.65 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 149 : : # electrons 293 : : 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 -167.6406840 -0.167641E+03 0.734E-05 0.93 0.0 T 2 -167.6406840 -0.411262E-10 0.102E-04 0.93 102.2 T 3 -167.6406840 -0.891873E-10 0.311E-05 0.93 335.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8793471 -23.9283 ... ... ... ... 141 2.0000 -0.4444626 -12.0944 142 2.0000 -0.4405752 -11.9887 143 2.0000 -0.4358066 -11.8589 144 2.0000 -0.4294080 -11.6848 145 2.0000 -0.4287189 -11.6660 146 1.9464 -0.3897802 -10.6065 147 1.0536 -0.3843265 -10.4581 (HOMO) 148 -0.3501050 -9.5268 (LUMO) 149 -0.3402565 -9.2589 150 -0.3354717 -9.1286 151 -0.3307478 -9.0001 152 -0.3247673 -8.8374 ... ... ... 265 1.9482918 53.0157 ------------------------------------------------------------- HL-Gap 0.0342216 Eh 0.9312 eV Fermi-level -0.3771338 Eh -10.2623 eV SCC (total) 0 d, 0 h, 0 min, 0.096 sec SCC setup ... 0 min, 0.002 sec ( 2.370%) Dispersion ... 0 min, 0.002 sec ( 2.294%) classical contributions ... 0 min, 0.000 sec ( 0.202%) integral evaluation ... 0 min, 0.011 sec ( 11.210%) iterations ... 0 min, 0.038 sec ( 39.152%) molecular gradient ... 0 min, 0.042 sec ( 43.323%) printout ... 0 min, 0.001 sec ( 1.399%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.582268763510 Eh :: :: total w/o Gsasa/hb -165.540242790723 Eh :: :: gradient norm 0.000563878535 Eh/a0 :: :: HOMO-LUMO gap 0.931216055078 eV :: ::.................................................:: :: SCC energy -167.640684038283 Eh :: :: -> isotropic ES 0.394051581933 Eh :: :: -> anisotropic ES -0.019944768123 Eh :: :: -> anisotropic XC 0.063335645931 Eh :: :: -> dispersion -0.142284947695 Eh :: :: -> Gsolv -0.139800504501 Eh :: :: -> Gelec -0.097774531715 Eh :: :: -> Gsasa -0.046549852658 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.053312078012 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000048 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00056 estimated CPU time 52.59 min estimated wall time 4.39 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.31 10.11 13.29 15.55 22.01 25.00 eigval : 34.27 36.12 41.14 42.92 44.36 51.87 eigval : 57.12 66.77 72.55 81.57 84.12 89.78 eigval : 96.92 100.42 103.16 107.20 109.15 116.73 eigval : 120.18 127.95 134.33 140.82 145.53 150.08 eigval : 153.80 160.27 162.15 172.91 175.52 180.17 eigval : 186.81 191.63 196.27 202.36 213.22 214.81 eigval : 225.28 227.03 236.98 247.81 257.70 275.30 eigval : 277.62 282.15 286.26 292.83 302.41 303.97 eigval : 311.68 313.21 316.17 319.23 319.55 323.79 eigval : 329.31 334.34 340.21 363.45 365.40 367.94 eigval : 386.27 394.99 403.42 410.65 415.64 420.59 eigval : 428.51 436.49 447.86 450.33 457.45 462.43 eigval : 474.21 477.28 480.81 483.90 488.39 507.42 eigval : 508.50 523.67 546.25 552.67 555.66 557.35 eigval : 559.13 564.64 570.88 581.25 589.46 590.96 eigval : 601.22 613.91 622.09 633.84 642.24 644.57 eigval : 667.28 670.78 675.09 680.12 701.52 706.68 eigval : 725.47 728.34 730.47 735.77 739.33 795.84 eigval : 817.31 819.32 827.37 827.51 831.37 832.34 eigval : 860.54 868.50 873.69 890.36 895.06 896.44 eigval : 898.59 905.08 905.78 910.36 911.13 913.54 eigval : 922.70 926.38 939.22 957.02 970.29 972.57 eigval : 979.86 980.82 998.60 998.65 1004.50 1023.94 eigval : 1035.34 1043.58 1062.01 1070.06 1074.55 1081.35 eigval : 1090.98 1095.86 1097.00 1099.30 1101.39 1113.54 eigval : 1119.11 1129.10 1148.38 1148.54 1151.83 1158.83 eigval : 1172.25 1178.19 1191.62 1194.35 1196.11 1201.56 eigval : 1210.88 1211.88 1215.68 1218.79 1220.80 1221.92 eigval : 1230.44 1231.77 1236.89 1260.98 1267.32 1271.42 eigval : 1274.14 1281.49 1285.75 1297.97 1301.77 1311.11 eigval : 1316.10 1325.75 1326.61 1327.59 1345.42 1348.18 eigval : 1352.20 1353.48 1368.88 1390.99 1396.96 1400.97 eigval : 1406.67 1409.07 1418.15 1419.66 1432.06 1436.69 eigval : 1438.01 1438.04 1438.99 1439.07 1452.60 1454.42 eigval : 1456.78 1459.62 1460.38 1462.20 1468.76 1474.23 eigval : 1486.46 1514.35 1550.05 1557.53 1567.44 1570.02 eigval : 1571.79 1574.87 1577.04 1587.29 1593.93 1634.14 eigval : 1637.70 1649.26 1659.68 1701.40 1705.21 2102.22 eigval : 2839.96 2868.18 2875.58 2911.57 2916.17 2916.90 eigval : 2919.85 2933.93 2936.85 2941.91 2942.84 2958.24 eigval : 2962.10 2975.96 2995.92 3005.97 3019.22 3020.45 eigval : 3042.65 3043.03 3046.36 3056.29 3060.25 3060.51 eigval : 3061.71 3085.37 3094.12 3104.18 3106.82 3107.65 eigval : 3117.39 3120.72 3122.83 3174.90 3372.29 3417.75 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8793471 -23.9283 ... ... ... ... 135 2.0000 -0.4611832 -12.5494 136 2.0000 -0.4609189 -12.5422 137 2.0000 -0.4591015 -12.4928 138 2.0000 -0.4579103 -12.4604 139 2.0000 -0.4537754 -12.3479 140 2.0000 -0.4476837 -12.1821 141 2.0000 -0.4444625 -12.0944 142 2.0000 -0.4405752 -11.9887 143 2.0000 -0.4358067 -11.8589 144 2.0000 -0.4294080 -11.6848 145 2.0000 -0.4287189 -11.6660 146 1.9464 -0.3897802 -10.6065 147 1.0536 -0.3843265 -10.4581 (HOMO) 148 -0.3501050 -9.5268 (LUMO) 149 -0.3402565 -9.2589 150 -0.3354716 -9.1286 151 -0.3307477 -9.0001 152 -0.3247674 -8.8374 153 -0.3178086 -8.6480 154 -0.3050417 -8.3006 155 -0.3000495 -8.1648 156 -0.2945622 -8.0154 157 -0.2787789 -7.5860 158 -0.2716673 -7.3924 ... ... ... 265 1.9482919 53.0157 ------------------------------------------------------------- HL-Gap 0.0342215 Eh 0.9312 eV Fermi-level -0.3771338 Eh -10.2623 eV # Z covCN q C6AA α(0) 1 7 N 2.682 -0.184 24.991 7.425 2 42 Mo 6.591 0.526 362.360 39.152 3 7 N 2.718 -0.196 25.263 7.465 4 6 C 3.783 -0.009 20.763 6.491 5 6 C 3.771 -0.027 21.094 6.545 6 7 N 3.464 -0.123 23.671 7.226 7 6 C 3.786 -0.022 20.981 6.524 8 6 C 3.829 -0.003 20.618 6.461 9 6 C 3.813 -0.022 20.951 6.515 10 6 C 3.817 -0.020 20.924 6.510 11 7 N 2.679 -0.175 24.796 7.396 12 1 H 0.923 0.067 2.115 2.274 13 1 H 0.923 0.063 2.159 2.298 14 1 H 0.924 0.074 2.041 2.234 15 1 H 0.924 0.093 1.849 2.126 16 1 H 0.924 0.069 2.092 2.262 17 1 H 0.924 0.091 1.871 2.139 18 1 H 0.924 0.088 1.898 2.155 19 1 H 0.924 0.065 2.141 2.288 20 1 H 0.924 0.087 1.905 2.158 21 1 H 0.924 0.082 1.963 2.191 22 1 H 0.924 0.080 1.976 2.198 23 1 H 0.924 0.098 1.807 2.102 24 6 C 3.754 -0.153 23.510 6.914 25 6 C 2.822 0.239 23.005 7.859 26 8 O 0.858 -0.462 22.964 6.425 27 6 C 2.969 -0.028 28.692 8.786 28 6 C 2.920 -0.026 28.641 8.776 29 6 C 2.916 -0.048 29.184 8.859 30 6 C 2.786 0.176 24.220 8.061 31 9 F 0.787 -0.205 11.285 3.968 32 6 C 2.975 -0.048 29.180 8.861 33 6 C 2.782 0.288 22.125 7.704 34 8 O 0.857 -0.480 23.345 6.478 35 7 N 1.866 -0.383 30.880 8.237 36 6 C 2.847 0.171 24.328 8.084 37 6 C 2.942 -0.080 29.990 8.982 38 6 C 3.754 -0.157 23.600 6.927 39 6 C 2.818 0.241 22.983 7.855 40 8 O 0.858 -0.397 21.621 6.234 41 6 C 2.967 -0.015 28.390 8.740 42 6 C 2.923 -0.025 28.633 8.775 43 6 C 2.916 -0.049 29.208 8.862 44 6 C 2.786 0.169 24.354 8.083 45 9 F 0.787 -0.225 11.494 4.005 46 6 C 2.969 -0.040 28.981 8.830 47 6 C 2.824 0.300 21.924 7.672 48 8 O 0.858 -0.509 23.982 6.566 49 7 N 1.837 -0.379 30.750 8.218 50 6 C 2.985 0.158 24.581 8.133 51 6 C 2.938 -0.016 28.411 8.742 52 6 C 3.754 -0.155 23.557 6.921 53 6 C 2.818 0.247 22.865 7.835 54 8 O 0.858 -0.390 21.478 6.214 55 6 C 2.967 -0.003 28.106 8.696 56 6 C 2.924 -0.021 28.530 8.759 57 6 C 2.915 -0.053 29.316 8.879 58 6 C 2.788 0.165 24.425 8.095 59 9 F 0.786 -0.231 11.560 4.016 60 6 C 2.968 -0.037 28.906 8.819 61 6 C 2.795 0.292 22.051 7.692 62 8 O 0.858 -0.448 22.661 6.382 63 7 N 2.580 -0.255 26.652 7.667 64 6 C 3.285 0.150 23.404 7.776 65 6 C 2.936 -0.016 28.413 8.742 66 1 H 0.925 0.100 1.781 2.087 67 1 H 0.925 0.082 1.959 2.189 68 1 H 0.925 0.117 1.641 2.003 69 1 H 0.926 0.100 1.781 2.087 70 1 H 0.926 0.106 1.732 2.058 71 1 H 0.923 0.017 2.781 2.608 72 1 H 0.926 0.157 1.343 1.812 73 1 H 0.925 0.094 1.840 2.121 74 1 H 0.925 0.104 1.753 2.070 75 1 H 0.925 0.088 1.895 2.153 76 1 H 0.926 0.105 1.742 2.064 77 1 H 0.926 0.096 1.818 2.108 78 1 H 0.925 0.130 1.533 1.937 79 1 H 0.926 0.064 2.151 2.293 80 1 H 0.925 0.091 1.865 2.136 81 1 H 0.925 0.097 1.811 2.104 82 1 H 0.925 0.096 1.822 2.111 83 1 H 0.926 0.098 1.806 2.101 84 1 H 0.926 0.080 1.976 2.198 85 1 H 0.924 0.055 2.257 2.350 86 1 H 0.926 0.074 2.038 2.232 87 7 N 3.332 -0.511 33.636 8.614 88 1 H 0.860 0.171 1.266 1.763 89 1 H 0.860 0.306 0.695 1.306 90 1 H 0.880 0.344 0.596 1.208 91 7 N 1.837 0.050 21.026 6.795 92 7 N 1.050 -0.277 26.355 7.349 Mol. C6AA /au·bohr⁶ : 113515.610042 Mol. C8AA /au·bohr⁸ : 3055515.962279 Mol. α(0) /au : 528.124305 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 3.441 -- 36 C 1.498 8 C 0.996 2 Mo 0.641 35 N 0.123 2 42 Mo 5.878 -- 91 N 1.160 11 N 0.771 3 N 0.662 1 N 0.641 87 N 0.493 92 N 0.425 63 N 0.421 6 N 0.357 3 7 N 3.443 -- 64 C 1.480 4 C 0.992 2 Mo 0.662 63 N 0.129 4 6 C 3.967 -- 3 N 0.992 5 C 0.971 20 H 0.956 21 H 0.949 5 6 C 3.962 -- 6 N 0.971 4 C 0.971 22 H 0.962 23 H 0.958 6 7 N 3.424 -- 7 C 0.977 9 C 0.974 5 C 0.971 2 Mo 0.357 7 6 C 3.966 -- 8 C 0.988 6 N 0.977 15 H 0.961 14 H 0.957 8 6 C 3.978 -- 1 N 0.996 7 C 0.988 12 H 0.959 13 H 0.938 9 6 C 3.967 -- 10 C 0.991 6 N 0.974 18 H 0.959 19 H 0.951 10 6 C 3.975 -- 9 C 0.991 11 N 0.985 17 H 0.950 16 H 0.946 11 7 N 3.460 -- 50 C 1.406 10 C 0.985 2 Mo 0.771 49 N 0.111 12 1 H 0.994 -- 8 C 0.959 13 1 H 0.993 -- 8 C 0.938 14 1 H 0.994 -- 7 C 0.957 15 1 H 0.990 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.946 17 1 H 0.990 -- 10 C 0.950 18 1 H 0.991 -- 9 C 0.959 19 1 H 0.996 -- 9 C 0.951 20 1 H 0.991 -- 4 C 0.956 21 1 H 0.991 -- 4 C 0.949 22 1 H 0.993 -- 5 C 0.962 23 1 H 0.989 -- 5 C 0.958 24 6 C 3.986 -- 25 C 1.038 67 H 0.975 66 H 0.959 68 H 0.929 25 6 C 3.898 -- 26 O 1.732 24 C 1.038 27 C 1.030 26 8 O 1.999 -- 25 C 1.732 27 6 C 3.987 -- 37 C 1.394 28 C 1.364 25 C 1.030 28 6 C 3.976 -- 29 C 1.461 27 C 1.364 69 H 0.959 29 6 C 3.980 -- 28 C 1.461 30 C 1.384 70 H 0.958 30 6 C 3.883 -- 29 C 1.384 32 C 1.345 31 F 0.979 31 9 F 1.117 -- 30 C 0.979 32 6 C 3.984 -- 37 C 1.400 30 C 1.345 33 C 0.991 33 6 C 3.945 -- 34 O 1.649 35 N 1.199 32 C 0.991 34 8 O 1.964 -- 33 C 1.649 35 N 0.133 35 7 N 3.091 -- 36 C 1.366 33 C 1.199 34 O 0.133 1 N 0.123 36 6 C 3.966 -- 1 N 1.498 35 N 1.366 71 H 0.924 37 6 C 3.962 -- 32 C 1.400 27 C 1.394 72 H 0.914 38 6 C 3.986 -- 39 C 1.021 75 H 0.978 73 H 0.959 74 H 0.940 39 6 C 3.913 -- 40 O 1.807 38 C 1.021 41 C 1.006 40 8 O 2.040 -- 39 C 1.807 41 6 C 3.985 -- 51 C 1.402 42 C 1.379 39 C 1.006 42 6 C 3.977 -- 43 C 1.450 41 C 1.379 76 H 0.958 43 6 C 3.982 -- 42 C 1.450 44 C 1.396 77 H 0.960 51 C 0.101 44 6 C 3.882 -- 43 C 1.396 46 C 1.347 45 F 0.960 45 9 F 1.093 -- 44 C 0.960 46 6 C 3.985 -- 51 C 1.398 44 C 1.347 47 C 1.001 47 6 C 3.937 -- 48 O 1.635 49 N 1.200 46 C 1.001 48 8 O 1.943 -- 47 C 1.635 49 N 0.126 49 7 N 3.043 -- 50 C 1.469 47 C 1.200 48 O 0.126 11 N 0.111 50 6 C 3.944 -- 49 N 1.469 11 N 1.406 78 H 0.881 51 6 C 3.981 -- 41 C 1.402 46 C 1.398 79 H 0.962 43 C 0.101 52 6 C 3.986 -- 53 C 1.023 80 H 0.978 82 H 0.957 81 H 0.942 53 6 C 3.913 -- 54 O 1.810 52 C 1.023 55 C 1.003 54 8 O 2.044 -- 53 C 1.810 55 6 C 3.984 -- 65 C 1.397 56 C 1.383 53 C 1.003 56 6 C 3.979 -- 57 C 1.448 55 C 1.383 83 H 0.959 57 6 C 3.984 -- 56 C 1.448 58 C 1.398 84 H 0.963 65 C 0.101 58 6 C 3.877 -- 57 C 1.398 60 C 1.346 59 F 0.949 59 9 F 1.091 -- 58 C 0.949 60 6 C 3.985 -- 65 C 1.403 58 C 1.346 61 C 0.986 61 6 C 3.941 -- 62 O 1.664 63 N 1.173 60 C 0.986 62 8 O 1.986 -- 61 C 1.664 63 N 0.121 63 7 N 3.338 -- 64 C 1.355 61 C 1.173 2 Mo 0.421 3 N 0.129 62 O 0.121 64 6 C 3.958 -- 3 N 1.480 63 N 1.355 85 H 0.920 65 6 C 3.981 -- 60 C 1.403 55 C 1.397 86 H 0.961 57 C 0.101 66 1 H 0.990 -- 24 C 0.959 67 1 H 0.993 -- 24 C 0.975 68 1 H 0.985 -- 24 C 0.929 69 1 H 0.989 -- 28 C 0.959 70 1 H 0.988 -- 29 C 0.958 71 1 H 0.997 -- 36 C 0.924 72 1 H 0.975 -- 37 C 0.914 73 1 H 0.991 -- 38 C 0.959 74 1 H 0.989 -- 38 C 0.940 75 1 H 0.992 -- 38 C 0.978 76 1 H 0.989 -- 42 C 0.958 77 1 H 0.990 -- 43 C 0.960 78 1 H 0.981 -- 50 C 0.881 79 1 H 0.996 -- 51 C 0.962 80 1 H 0.991 -- 52 C 0.978 81 1 H 0.990 -- 52 C 0.942 82 1 H 0.991 -- 52 C 0.957 83 1 H 0.990 -- 56 C 0.959 84 1 H 0.992 -- 57 C 0.963 85 1 H 0.993 -- 64 C 0.920 86 1 H 0.994 -- 65 C 0.961 87 7 N 3.249 -- 88 H 0.945 89 H 0.856 90 H 0.777 2 Mo 0.493 88 1 H 0.970 -- 87 N 0.945 89 1 H 0.906 -- 87 N 0.856 90 1 H 0.882 -- 87 N 0.777 91 7 N 3.517 -- 92 N 2.247 2 Mo 1.160 92 7 N 2.752 -- 91 N 2.247 2 Mo 0.425 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.019 1.587 -0.439 full: 5.093 1.012 -0.004 13.199 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -87.680 51.838 10.513 89.901 -3.637 77.167 q+dip: -89.379 58.330 -3.491 83.014 -4.956 92.870 full: -86.935 56.912 -3.411 77.603 -1.902 90.346 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 857.6908190 center of mass at/Å : -5.9051217 2.9571552 3.5065539 moments of inertia/u·Å² : 0.6969997E+04 0.1520316E+05 0.1971709E+05 rotational constants/cm⁻¹ : 0.2418599E-02 0.1108824E-02 0.8549758E-03 * 82 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.1186386 (max) 2 42 Mo 3 7 N 2.0974639 3 7 N 4 6 C 1.4374337 5 6 C 6 7 N 1.4833192 6 7 N 7 6 C 1.4753898 1 7 N 8 6 C 1.4434944 7 6 C 8 6 C 1.5338458 6 7 N 9 6 C 1.4725356 9 6 C 10 6 C 1.5272654 2 42 Mo 11 7 N 2.0301457 10 6 C 11 7 N 1.4546012 8 6 C 12 1 H 1.0979598 8 6 C 13 1 H 1.1007610 7 6 C 14 1 H 1.0944073 7 6 C 15 1 H 1.0957091 10 6 C 16 1 H 1.0955692 10 6 C 17 1 H 1.0970883 9 6 C 18 1 H 1.0975306 9 6 C 19 1 H 1.0945678 4 6 C 20 1 H 1.0971851 4 6 C 21 1 H 1.0921649 5 6 C 22 1 H 1.0940651 5 6 C 23 1 H 1.0955852 25 6 C 26 8 O 1.2281680 27 6 C 28 6 C 1.3968916 28 6 C 29 6 C 1.3831496 29 6 C 30 6 C 1.3888796 30 6 C 32 6 C 1.3944583 33 6 C 34 8 O 1.2237251 33 6 C 35 7 N 1.3613877 1 7 N 36 6 C 1.2977879 35 7 N 36 6 C 1.3210547 27 6 C 37 6 C 1.3891426 32 6 C 37 6 C 1.3867651 39 6 C 40 8 O 1.2145135 41 6 C 42 6 C 1.3947373 42 6 C 43 6 C 1.3827316 43 6 C 44 6 C 1.3850403 44 6 C 46 6 C 1.3932951 47 6 C 48 8 O 1.2293032 47 6 C 49 7 N 1.3605379 11 7 N 50 6 C 1.3147582 49 7 N 50 6 C 1.3055071 41 6 C 51 6 C 1.3902923 46 6 C 51 6 C 1.3896502 53 6 C 54 8 O 1.2138305 55 6 C 56 6 C 1.3938015 56 6 C 57 6 C 1.3836562 57 6 C 58 6 C 1.3831099 58 6 C 60 6 C 1.3906161 61 6 C 62 8 O 1.2239544 61 6 C 63 7 N 1.3663580 3 7 N 64 6 C 1.2990786 63 7 N 64 6 C 1.3202790 55 6 C 65 6 C 1.3913184 60 6 C 65 6 C 1.3875855 24 6 C 66 1 H 1.0862410 24 6 C 67 1 H 1.0868233 24 6 C 68 1 H 1.0897007 28 6 C 69 1 H 1.0777218 29 6 C 70 1 H 1.0785947 36 6 C 71 1 H 1.1003706 37 6 C 72 1 H 1.0738451 38 6 C 73 1 H 1.0864217 38 6 C 74 1 H 1.0883507 38 6 C 75 1 H 1.0867007 42 6 C 76 1 H 1.0774273 43 6 C 77 1 H 1.0786376 50 6 C 78 1 H 1.0870074 51 6 C 79 1 H 1.0802933 52 6 C 80 1 H 1.0865772 52 6 C 81 1 H 1.0888585 52 6 C 82 1 H 1.0863092 56 6 C 83 1 H 1.0772105 57 6 C 84 1 H 1.0789611 64 6 C 85 1 H 1.0971603 65 6 C 86 1 H 1.0810345 87 7 N 88 1 H 1.0147811 (min) 87 7 N 89 1 H 1.0170214 87 7 N 90 1 H 1.0324533 2 42 Mo 91 7 N 1.8172771 91 7 N 92 7 N 1.1345224 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0886921 1.1007610 1.0738451 6 C 6 C 20 1.4033116 1.5338458 1.3827316 1 H 7 N 3 1.0214186 1.0324533 1.0147811 6 C 7 N 15 1.3809015 1.4833192 1.2977879 7 N 7 N 1 1.1345224 1.1345224 1.1345224 6 C 8 O 6 1.2222491 1.2293032 1.2138305 7 N 42 Mo 4 2.0158813 2.1186386 1.8172771 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.31 10.11 13.29 15.55 22.01 25.00 eigval : 34.27 36.12 41.14 42.92 44.36 51.87 eigval : 57.12 66.77 72.55 81.57 84.12 89.78 eigval : 96.92 100.42 103.16 107.20 109.15 116.73 eigval : 120.18 127.95 134.33 140.82 145.53 150.08 eigval : 153.80 160.27 162.15 172.91 175.52 180.17 eigval : 186.81 191.63 196.27 202.36 213.22 214.81 eigval : 225.28 227.03 236.98 247.81 257.70 275.30 eigval : 277.62 282.15 286.26 292.83 302.41 303.97 eigval : 311.68 313.21 316.17 319.23 319.55 323.79 eigval : 329.31 334.34 340.21 363.45 365.40 367.94 eigval : 386.27 394.99 403.42 410.65 415.64 420.59 eigval : 428.51 436.49 447.86 450.33 457.45 462.43 eigval : 474.21 477.28 480.81 483.90 488.39 507.42 eigval : 508.50 523.67 546.25 552.67 555.66 557.35 eigval : 559.13 564.64 570.88 581.25 589.46 590.96 eigval : 601.22 613.91 622.09 633.84 642.24 644.57 eigval : 667.28 670.78 675.09 680.12 701.52 706.68 eigval : 725.47 728.34 730.47 735.77 739.33 795.84 eigval : 817.31 819.32 827.37 827.51 831.37 832.34 eigval : 860.54 868.50 873.69 890.36 895.06 896.44 eigval : 898.59 905.08 905.78 910.36 911.13 913.54 eigval : 922.70 926.38 939.22 957.02 970.29 972.57 eigval : 979.86 980.82 998.60 998.65 1004.50 1023.94 eigval : 1035.34 1043.58 1062.01 1070.06 1074.55 1081.35 eigval : 1090.98 1095.86 1097.00 1099.30 1101.39 1113.54 eigval : 1119.11 1129.10 1148.38 1148.54 1151.83 1158.83 eigval : 1172.25 1178.19 1191.62 1194.35 1196.11 1201.56 eigval : 1210.88 1211.88 1215.68 1218.79 1220.80 1221.92 eigval : 1230.44 1231.77 1236.89 1260.98 1267.32 1271.42 eigval : 1274.14 1281.49 1285.75 1297.97 1301.77 1311.11 eigval : 1316.10 1325.75 1326.61 1327.59 1345.42 1348.18 eigval : 1352.20 1353.48 1368.88 1390.99 1396.96 1400.97 eigval : 1406.67 1409.07 1418.15 1419.66 1432.06 1436.69 eigval : 1438.01 1438.04 1438.99 1439.07 1452.60 1454.42 eigval : 1456.78 1459.62 1460.38 1462.20 1468.76 1474.23 eigval : 1486.46 1514.35 1550.05 1557.53 1567.44 1570.02 eigval : 1571.79 1574.87 1577.04 1587.29 1593.93 1634.14 eigval : 1637.70 1649.26 1659.68 1701.40 1705.21 2102.22 eigval : 2839.96 2868.18 2875.58 2911.57 2916.17 2916.90 eigval : 2919.85 2933.93 2936.85 2941.91 2942.84 2958.24 eigval : 2962.10 2975.96 2995.92 3005.97 3019.22 3020.45 eigval : 3042.65 3043.03 3046.36 3056.29 3060.25 3060.51 eigval : 3061.71 3085.37 3094.12 3104.18 3106.82 3107.65 eigval : 3117.39 3120.72 3122.83 3174.90 3372.29 3417.75 reduced masses (amu) 1: 14.79 2: 14.93 3: 24.32 4: 13.27 5: 22.78 6: 19.69 7: 14.23 8: 14.48 9: 14.14 10: 13.64 11: 12.39 12: 14.81 13: 13.79 14: 12.15 15: 12.37 16: 14.02 17: 13.15 18: 16.71 19: 18.24 20: 14.13 21: 15.20 22: 14.96 23: 13.68 24: 14.62 25: 15.19 26: 17.04 27: 15.92 28: 16.73 29: 20.69 30: 16.77 31: 15.60 32: 14.11 33: 18.29 34: 18.65 35: 3.36 36: 15.00 37: 6.58 38: 20.72 39: 14.45 40: 14.88 41: 16.92 42: 12.97 43: 20.32 44: 17.50 45: 13.81 46: 3.03 47: 12.82 48: 15.15 49: 26.58 50: 16.42 51: 13.60 52: 17.18 53: 18.14 54: 13.27 55: 13.72 56: 12.37 57: 13.93 58: 11.56 59: 11.76 60: 11.37 61: 13.51 62: 13.70 63: 14.52 64: 13.94 65: 13.16 66: 14.54 67: 11.77 68: 17.65 69: 15.41 70: 21.47 71: 14.57 72: 14.17 73: 13.67 74: 13.45 75: 11.57 76: 12.08 77: 10.53 78: 10.81 79: 11.60 80: 12.15 81: 11.46 82: 11.26 83: 11.28 84: 4.87 85: 10.72 86: 9.52 87: 11.70 88: 19.39 89: 10.60 90: 10.78 91: 11.52 92: 11.74 93: 10.74 94: 10.07 95: 12.09 96: 12.53 97: 12.20 98: 10.42 99: 10.52 100: 25.65 101: 10.94 102: 10.72 103: 9.98 104: 11.24 105: 11.30 106: 11.71 107: 11.41 108: 11.48 109: 11.10 110: 11.28 111: 10.99 112: 11.31 113: 12.10 114: 11.94 115: 5.58 116: 11.90 117: 10.33 118: 12.25 119: 11.19 120: 6.84 121: 11.55 122: 12.24 123: 5.00 124: 7.76 125: 4.12 126: 7.65 127: 6.65 128: 6.95 129: 6.10 130: 7.41 131: 6.67 132: 3.31 133: 4.99 134: 8.97 135: 3.43 136: 4.73 137: 4.08 138: 8.71 139: 4.13 140: 8.33 141: 8.91 142: 8.47 143: 6.60 144: 8.42 145: 6.32 146: 6.30 147: 6.46 148: 6.46 149: 6.20 150: 8.38 151: 6.74 152: 7.19 153: 9.47 154: 9.28 155: 10.65 156: 9.45 157: 8.48 158: 6.78 159: 7.44 160: 6.92 161: 7.86 162: 9.98 163: 7.26 164: 7.36 165: 5.18 166: 5.86 167: 5.82 168: 4.41 169: 6.78 170: 4.79 171: 5.34 172: 7.71 173: 7.40 174: 4.26 175: 8.78 176: 7.64 177: 6.43 178: 7.11 179: 4.11 180: 4.76 181: 7.68 182: 5.25 183: 7.10 184: 4.75 185: 10.63 186: 10.99 187: 10.91 188: 3.33 189: 3.99 190: 4.07 191: 3.61 192: 4.35 193: 3.85 194: 11.94 195: 11.95 196: 11.72 197: 3.16 198: 3.28 199: 3.13 200: 3.22 201: 3.17 202: 10.86 203: 10.85 204: 11.03 205: 12.62 206: 12.40 207: 12.44 208: 1.88 209: 2.06 210: 2.08 211: 1.76 212: 2.29 213: 1.91 214: 1.67 215: 10.24 216: 2.17 217: 2.24 218: 9.60 219: 8.91 220: 3.00 221: 1.91 222: 1.88 223: 1.89 224: 1.89 225: 12.43 226: 11.83 227: 11.78 228: 11.71 229: 11.79 230: 11.89 231: 11.86 232: 12.23 233: 12.40 234: 13.39 235: 13.15 236: 13.15 237: 13.30 238: 13.33 239: 13.33 240: 13.98 241: 1.71 242: 1.81 243: 1.74 244: 1.80 245: 1.68 246: 1.83 247: 1.76 248: 1.75 249: 1.84 250: 1.58 251: 1.62 252: 1.65 253: 1.68 254: 1.76 255: 1.78 256: 1.77 257: 1.74 258: 1.78 259: 1.59 260: 1.56 261: 1.55 262: 1.88 263: 1.84 264: 1.84 265: 1.86 266: 1.83 267: 1.82 268: 1.82 269: 1.82 270: 1.81 271: 1.89 272: 1.88 273: 1.87 274: 1.84 275: 1.71 276: 1.86 IR intensities (km·mol⁻¹) 1: 0.28 2: 0.99 3: 0.10 4: 0.23 5: 0.17 6: 0.50 7: 0.26 8: 0.12 9: 2.84 10: 2.04 11: 2.65 12: 0.42 13: 5.51 14: 9.76 15: 7.35 16: 12.60 17: 2.71 18: 6.80 19: 0.21 20: 3.82 21: 0.72 22: 2.15 23: 1.55 24: 5.95 25: 0.38 26: 6.38 27: 7.99 28: 7.94 29: 2.64 30: 15.44 31: 5.24 32: 2.72 33: 15.26 34: 5.33 35: 5.05 36: 1.66 37: 1.24 38: 2.61 39: 4.12 40: 4.06 41: 12.49 42: 0.81 43: 1.78 44: 1.12 45: 3.19 46: 0.80 47: 10.15 48: 1.63 49: 5.27 50: 39.20 51: 8.01 52: 9.32 53: 29.21 54: 26.45 55: 16.89 56: 7.31 57: 17.78 58: 8.64 59: 14.16 60: 5.30 61: 23.17 62: 1.60 63: 0.76 64: 9.50 65: 0.55 66: 11.77 67: 8.18 68: 20.75 69: 9.16 70: 7.94 71: 17.04 72: 29.47 73: 12.26 74: 16.32 75: 18.32 76: 1.43 77: 5.70 78: 3.45 79: 21.85 80: 22.90 81: 8.38 82: 18.56 83: 71.41 84: 11.24 85: 4.38 86: 11.51 87: 3.44 88: 20.87 89: 13.00 90: 16.38 91: 8.72 92: 15.32 93: 13.00 94: 3.51 95: 49.67 96: 89.71 97: 28.47 98: 2.48 99: 7.85 100: 11.01 101: 10.28 102: 4.39 103: 13.70 104: 68.24 105: 7.01 106: 27.18 107: 10.07 108: 15.05 109: 3.97 110: 3.19 111: 1.87 112: 29.85 113: 5.42 114: 30.97 115:112.26 116: 45.55 117: 78.23 118: 8.72 119: 19.74 120: 54.42 121: 49.27 122: 14.22 123: 25.21 124: 83.68 125: 42.00 126: 18.78 127: 45.36 128: 9.23 129: 13.66 130: 14.21 131: 7.79 132: 1.51 133: 2.96 134: 11.97 135: 1.76 136: 3.48 137: 8.20 138: 8.46 139: 62.50 140: 72.49 141: 84.85 142: 3.61 143: 11.23 144: 39.88 145: 26.69 146: 23.06 147: 17.03 148: 32.47 149: 19.91 150: 22.90 151: 56.72 152: 9.70 153:129.88 154: 22.32 155: 47.98 156: 42.09 157:102.99 158: 57.13 159: 3.53 160: 69.58 161:156.69 162: 99.38 163: 4.08 164:111.58 165: 31.03 166: 22.24 167: 5.55 168: 56.75 169:178.68 170:139.15 171:122.14 172:435.46 173: 40.44 174: 10.55 175: 32.94 176:290.83 177: 50.20 178: 23.28 179: 1.82 180: 76.90 181:****** 182:119.40 183:324.93 184: 66.05 185: 76.76 186: 98.69 187:523.67 188: 46.68 189: 12.72 190: 23.15 191: 5.20 192:105.29 193: 7.06 194: 0.32 195: 1.97 196: 26.12 197: 11.85 198:107.88 199:149.96 200: 81.69 201: 6.08 202: 6.58 203: 50.72 204:128.71 205:469.97 206:588.58 207:547.82 208: 59.37 209: 25.07 210: 18.15 211: 25.24 212: 11.44 213: 20.71 214: 13.13 215: 6.91 216: 13.27 217: 4.17 218: 60.49 219: 8.48 220: 6.30 221: 46.44 222: 23.96 223: 17.59 224: 92.31 225:****** 226:232.02 227:194.25 228: 45.48 229:185.09 230:259.09 231: 37.09 232:194.17 233:868.17 234:617.52 235:425.36 236:413.56 237:914.93 238:477.54 239:416.07 240:****** 241:125.78 242: 23.68 243: 27.31 244: 23.25 245: 42.52 246: 26.47 247: 18.29 248: 8.61 249: 16.94 250: 38.56 251: 6.92 252: 24.86 253: 14.24 254: 22.75 255: 21.33 256: 3.01 257: 1.52 258: 2.05 259: 5.08 260: 1.83 261: 1.46 262:443.16 263: 4.50 264: 14.99 265: 14.09 266: 1.28 267: 2.22 268: 1.59 269: 0.66 270: 3.09 271: 4.49 272: 5.03 273: 3.47 274: 86.06 275:178.97 276: 11.12 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 270 : : # 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 3.31 -3.04267 ( 0.00%) -1.86034 (100.00%) -1.86037 2 10.11 -2.38179 ( 0.17%) -1.52995 ( 99.83%) -1.53137 3 13.29 -2.22010 ( 0.50%) -1.44909 ( 99.50%) -1.45292 4 15.55 -2.12715 ( 0.93%) -1.40260 ( 99.07%) -1.40931 5 22.01 -1.92124 ( 3.62%) -1.29958 ( 96.38%) -1.32209 6 25.00 -1.84585 ( 5.88%) -1.26185 ( 94.12%) -1.29621 7 34.27 -1.65943 ( 18.07%) -1.16848 ( 81.93%) -1.25720 8 36.12 -1.62825 ( 21.41%) -1.15286 ( 78.59%) -1.25463 9 41.14 -1.55139 ( 31.43%) -1.11432 ( 68.57%) -1.25169 10 42.92 -1.52633 ( 35.20%) -1.10175 ( 64.80%) -1.25119 11 44.36 -1.50684 ( 38.27%) -1.09197 ( 61.73%) -1.25072 12 51.87 -1.41464 ( 53.67%) -1.04566 ( 46.33%) -1.24368 13 57.12 -1.35781 ( 63.01%) -1.01708 ( 36.99%) -1.23179 14 66.77 -1.26605 ( 76.08%) -0.97086 ( 23.92%) -1.19544 15 72.55 -1.21730 ( 81.60%) -0.94626 ( 18.40%) -1.16742 16 81.57 -1.14871 ( 87.63%) -0.91156 ( 12.37%) -1.11937 17 84.12 -1.13067 ( 88.90%) -0.90242 ( 11.10%) -1.10535 18 89.78 -1.09270 ( 91.22%) -0.88316 ( 8.78%) -1.07431 19 96.92 -1.04812 ( 93.38%) -0.86049 ( 6.62%) -1.03571 20 100.42 -1.02744 ( 94.21%) -0.84995 ( 5.79%) -1.01716 21 103.16 -1.01183 ( 94.77%) -0.84199 ( 5.23%) -1.00295 22 107.20 -0.98954 ( 95.48%) -0.83060 ( 4.52%) -0.98236 23 109.15 -0.97913 ( 95.78%) -0.82528 ( 4.22%) -0.97264 24 116.73 -0.94029 ( 96.74%) -0.80537 ( 3.26%) -0.93589 25 120.18 -0.92350 ( 97.09%) -0.79674 ( 2.91%) -0.91981 26 127.95 -0.88749 ( 97.72%) -0.77820 ( 2.28%) -0.88500 27 134.33 -0.85958 ( 98.12%) -0.76377 ( 1.88%) -0.85778 28 140.82 -0.83264 ( 98.44%) -0.74980 ( 1.56%) -0.83135 29 145.53 -0.81392 ( 98.63%) -0.74006 ( 1.37%) -0.81291 30 150.08 -0.79643 ( 98.78%) -0.73094 ( 1.22%) -0.79563 31 153.80 -0.78253 ( 98.90%) -0.72367 ( 1.10%) -0.78188 32 160.27 -0.75927 ( 99.06%) -0.71148 ( 0.94%) -0.75882 33 162.15 -0.75270 ( 99.10%) -0.70802 ( 0.90%) -0.75230 34 172.91 -0.71664 ( 99.31%) -0.68899 ( 0.69%) -0.71644 35 175.52 -0.70825 ( 99.35%) -0.68454 ( 0.65%) -0.70810 36 180.17 -0.69368 ( 99.41%) -0.67680 ( 0.59%) -0.69358 37 186.81 -0.67359 ( 99.49%) -0.66608 ( 0.51%) -0.67355 38 191.63 -0.65950 ( 99.54%) -0.65853 ( 0.46%) -0.65950 39 196.27 -0.64632 ( 99.58%) -0.65144 ( 0.42%) -0.64634 40 202.36 -0.62954 ( 99.63%) -0.64239 ( 0.37%) -0.62959 41 213.22 -0.60105 ( 99.70%) -0.62691 ( 0.30%) -0.60112 42 214.81 -0.59701 ( 99.71%) -0.62470 ( 0.29%) -0.59709 43 225.28 -0.57134 ( 99.76%) -0.61062 ( 0.24%) -0.57143 44 227.03 -0.56718 ( 99.77%) -0.60832 ( 0.23%) -0.56728 45 236.98 -0.54425 ( 99.80%) -0.59561 ( 0.20%) -0.54435 46 247.81 -0.52061 ( 99.83%) -0.58238 ( 0.17%) -0.52071 47 257.70 -0.50009 ( 99.86%) -0.57078 ( 0.14%) -0.50019 48 275.30 -0.46592 ( 99.89%) -0.55121 ( 0.11%) -0.46601 49 277.62 -0.46162 ( 99.89%) -0.54872 ( 0.11%) -0.46171 50 282.15 -0.45336 ( 99.90%) -0.54392 ( 0.10%) -0.45345 51 286.26 -0.44602 ( 99.91%) -0.53964 ( 0.09%) -0.44611 52 292.83 -0.43458 ( 99.92%) -0.53292 ( 0.08%) -0.43466 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.713E+27 33059.643 191.609 210.871 ROT 0.110E+09 888.752 2.981 39.785 INT 0.787E+35 33948.396 194.590 250.655 TR 0.243E+29 1481.254 4.968 46.103 TOT 35429.6496 199.5578 296.7583 1241.6369 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.564607E-01 0.731198E+00 0.140999E+00 0.590199E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.992069936628 Eh :: ::.................................................:: :: total energy -165.582268768007 Eh :: :: zero point energy 0.674737552814 Eh :: :: G(RRHO) w/o ZPVE -0.084538721434 Eh :: :: G(RRHO) contrib. 0.590198831380 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.582268768007 Eh | | TOTAL ENTHALPY -164.851070474611 Eh | | TOTAL FREE ENERGY -164.992069936628 Eh | | GRADIENT NORM 0.000563865907 Eh/α | | HOMO-LUMO GAP 0.931213273326 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:07.476 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 33.923 sec * cpu-time: 0 d, 0 h, 6 min, 42.552 sec * ratio c/w: 11.867 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.304 sec * cpu-time: 0 d, 0 h, 0 min, 3.608 sec * ratio c/w: 11.883 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.856 sec * cpu-time: 0 d, 0 h, 2 min, 22.158 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.560 sec * cpu-time: 0 d, 0 h, 4 min, 14.580 sec * ratio c/w: 11.808 speedup