----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:51.699 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node066 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 238 : : # atomic orbitals 237 : : # shells 137 : : # electrons 244 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -133.4101245 -0.133410E+03 0.583E-05 1.86 0.0 T 2 -133.4101245 0.809450E-10 0.924E-05 1.86 115.4 T 3 -133.4101245 -0.129262E-09 0.309E-05 1.86 344.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7284831 -19.8230 ... ... ... ... 116 2.0000 -0.4230843 -11.5127 117 2.0000 -0.4188389 -11.3972 118 2.0000 -0.4135199 -11.2524 119 2.0000 -0.4003640 -10.8945 120 2.0000 -0.3980555 -10.8316 121 2.0000 -0.3922069 -10.6725 122 2.0000 -0.3904748 -10.6254 (HOMO) 123 -0.3221918 -8.7673 (LUMO) 124 -0.3154841 -8.5848 125 -0.3146008 -8.5607 126 -0.3041930 -8.2775 127 -0.2984760 -8.1219 ... ... ... 237 1.4634129 39.8215 ------------------------------------------------------------- HL-Gap 0.0682830 Eh 1.8581 eV Fermi-level -0.3563333 Eh -9.6963 eV SCC (total) 0 d, 0 h, 0 min, 0.074 sec SCC setup ... 0 min, 0.002 sec ( 2.739%) Dispersion ... 0 min, 0.001 sec ( 1.951%) classical contributions ... 0 min, 0.000 sec ( 0.316%) integral evaluation ... 0 min, 0.010 sec ( 13.991%) iterations ... 0 min, 0.024 sec ( 32.909%) molecular gradient ... 0 min, 0.035 sec ( 46.776%) printout ... 0 min, 0.001 sec ( 1.290%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.576954940769 Eh :: :: total w/o Gsasa/hb -131.538812794268 Eh :: :: gradient norm 0.092142346513 Eh/a0 :: :: HOMO-LUMO gap 1.858074890245 eV :: ::.................................................:: :: SCC energy -133.410124451565 Eh :: :: -> isotropic ES 0.182567074862 Eh :: :: -> anisotropic ES 0.007229688173 Eh :: :: -> anisotropic XC 0.107627245364 Eh :: :: -> dispersion -0.136744160180 Eh :: :: -> Gsolv -0.091250631941 Eh :: :: -> Gelec -0.053108485439 Eh :: :: -> Gsasa -0.042666026373 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.824787410518 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000002145526 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 264 : : ANC micro-cycles 20 : : degrees of freedom 258 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9881473462091058E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010159 0.010256 0.010423 0.010516 0.010664 0.010814 0.010882 0.010948 0.011100 0.011149 0.011428 Highest eigenvalues 2.069986 2.070010 2.073626 2.129189 2.130703 2.139606 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -133.4101245 -0.133410E+03 0.256E-05 1.86 0.0 T 2 -133.4101245 0.255795E-11 0.424E-05 1.86 251.3 T 3 -133.4101245 -0.559908E-11 0.981E-06 1.86 1086.3 T SCC iter. ... 0 min, 0.023 sec gradient ... 0 min, 0.034 sec * total energy : -131.5769549 Eh change -0.5144329E-11 Eh gradient norm : 0.0921425 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3583605 α lambda -0.1987835E-01 maximum displ.: 0.1000847 α in ANC's #135, #146, #35, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -133.5112534 -0.133511E+03 0.153E-01 1.86 0.0 T 2 -133.5108633 0.390093E-03 0.174E-01 1.88 1.0 T 3 -133.5114796 -0.616216E-03 0.971E-02 1.88 1.0 T 4 -133.5114815 -0.191732E-05 0.977E-02 1.88 1.0 T 5 -133.5115527 -0.712091E-04 0.209E-02 1.89 1.0 T 6 -133.5115706 -0.179531E-04 0.112E-02 1.89 1.0 T 7 -133.5115711 -0.479422E-06 0.682E-03 1.89 1.6 T 8 -133.5115719 -0.756609E-06 0.225E-03 1.89 4.7 T 9 -133.5115720 -0.916646E-07 0.256E-03 1.88 4.2 T 10 -133.5115721 -0.108890E-06 0.727E-04 1.88 14.7 T 11 -133.5115721 -0.577944E-08 0.388E-04 1.88 27.5 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.035 sec * total energy : -131.5908258 Eh change -0.1387085E-01 Eh gradient norm : 0.0351311 Eh/α predicted -0.1121777E-01 ( -19.13%) displ. norm : 0.4151937 α lambda -0.7289669E-02 maximum displ.: 0.1378214 α in ANC's #35, #22, #8, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -133.5674759 -0.133567E+03 0.133E-01 1.89 0.0 T 2 -133.5671903 0.285626E-03 0.177E-01 1.91 1.0 T 3 -133.5676687 -0.478417E-03 0.633E-02 1.91 1.0 T 4 -133.5676626 0.605707E-05 0.753E-02 1.91 1.0 T 5 -133.5676872 -0.245842E-04 0.177E-02 1.91 1.0 T 6 -133.5676941 -0.686546E-05 0.920E-03 1.91 1.2 T 7 -133.5676938 0.261793E-06 0.715E-03 1.91 1.5 T 8 -133.5676947 -0.906057E-06 0.181E-03 1.91 5.9 T 9 -133.5676948 -0.215239E-07 0.181E-03 1.91 5.9 T 10 -133.5676948 -0.450231E-07 0.563E-04 1.91 18.9 T 11 -133.5676948 -0.603910E-08 0.294E-04 1.91 36.2 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.034 sec * total energy : -131.5952552 Eh change -0.4429414E-02 Eh gradient norm : 0.0153537 Eh/α predicted -0.4276582E-02 ( -3.45%) displ. norm : 0.4731402 α lambda -0.3802159E-02 maximum displ.: 0.1652533 α in ANC's #37, #13, #35, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -133.5847983 -0.133585E+03 0.190E-01 1.92 0.0 T 2 -133.5844920 0.306305E-03 0.236E-01 1.93 1.0 T 3 -133.5850478 -0.555740E-03 0.953E-02 1.93 1.0 T 4 -133.5850889 -0.411099E-04 0.707E-02 1.93 1.0 T 5 -133.5851007 -0.117895E-04 0.310E-02 1.93 1.0 T 6 -133.5851087 -0.809167E-05 0.823E-03 1.93 1.3 T 7 -133.5851096 -0.872121E-06 0.532E-03 1.93 2.0 T 8 -133.5851099 -0.263443E-06 0.255E-03 1.93 4.2 T 9 -133.5851100 -0.146124E-06 0.132E-03 1.93 8.1 T 10 -133.5851100 -0.147734E-07 0.976E-04 1.93 10.9 T 11 -133.5851101 -0.508530E-08 0.477E-04 1.93 22.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.035 sec * total energy : -131.5963504 Eh change -0.1095220E-02 Eh gradient norm : 0.0241569 Eh/α predicted -0.2326787E-02 ( 112.45%) displ. norm : 0.3440723 α lambda -0.3248943E-02 maximum displ.: 0.1262652 α in ANC's #8, #35, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -133.5804593 -0.133580E+03 0.126E-01 1.95 0.0 T 2 -133.5804386 0.207324E-04 0.161E-01 1.95 1.0 T 3 -133.5805252 -0.866203E-04 0.458E-02 1.95 1.0 T 4 -133.5805260 -0.766986E-06 0.347E-02 1.95 1.0 T 5 -133.5805304 -0.445753E-05 0.188E-02 1.95 1.0 T 6 -133.5805325 -0.207324E-05 0.291E-03 1.95 3.7 T 7 -133.5805325 -0.131533E-07 0.284E-03 1.95 3.8 T 8 -133.5805326 -0.624287E-07 0.106E-03 1.95 10.1 T 9 -133.5805326 -0.916975E-08 0.736E-04 1.95 14.5 T 10 -133.5805326 -0.473432E-08 0.288E-04 1.95 37.0 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.035 sec * total energy : -131.5985563 Eh change -0.2205829E-02 Eh gradient norm : 0.0126393 Eh/α predicted -0.1816793E-02 ( -17.64%) displ. norm : 0.4140436 α lambda -0.1645453E-02 maximum displ.: 0.1472879 α in ANC's #13, #8, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -133.5720498 -0.133572E+03 0.112E-01 1.97 0.0 T 2 -133.5719996 0.502141E-04 0.168E-01 1.97 1.0 T 3 -133.5720877 -0.881228E-04 0.366E-02 1.97 1.0 T 4 -133.5720833 0.442046E-05 0.312E-02 1.97 1.0 T 5 -133.5720900 -0.677439E-05 0.899E-03 1.97 1.2 T 6 -133.5720909 -0.822891E-06 0.216E-03 1.97 4.9 T 7 -133.5720908 0.509320E-08 0.253E-03 1.97 4.2 T 8 -133.5720909 -0.416839E-07 0.849E-04 1.97 12.6 T 9 -133.5720909 -0.789763E-08 0.561E-04 1.97 19.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.5997747 Eh change -0.1218407E-02 Eh gradient norm : 0.0135987 Eh/α predicted -0.9637685E-03 ( -20.90%) displ. norm : 0.4991265 α lambda -0.1458354E-02 maximum displ.: 0.1948096 α in ANC's #13, #12, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -133.5666535 -0.133567E+03 0.117E-01 1.99 0.0 T 2 -133.5665454 0.108101E-03 0.185E-01 1.99 1.0 T 3 -133.5667034 -0.157970E-03 0.425E-02 1.99 1.0 T 4 -133.5667002 0.317396E-05 0.437E-02 1.99 1.0 T 5 -133.5667064 -0.617851E-05 0.117E-02 1.99 1.0 T 6 -133.5667078 -0.139336E-05 0.414E-03 1.99 2.6 T 7 -133.5667079 -0.157988E-06 0.240E-03 1.99 4.4 T 8 -133.5667080 -0.163809E-07 0.769E-04 1.99 13.9 T 9 -133.5667080 -0.205034E-08 0.820E-04 1.99 13.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.6008610 Eh change -0.1086292E-02 Eh gradient norm : 0.0089457 Eh/α predicted -0.9108359E-03 ( -16.15%) displ. norm : 0.5354873 α lambda -0.1077309E-02 maximum displ.: 0.2035941 α in ANC's #13, #12, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -133.5681380 -0.133568E+03 0.113E-01 2.00 0.0 T 2 -133.5680674 0.705849E-04 0.173E-01 2.00 1.0 T 3 -133.5681758 -0.108304E-03 0.380E-02 2.01 1.0 T 4 -133.5681677 0.800936E-05 0.320E-02 2.01 1.0 T 5 -133.5681779 -0.101206E-04 0.590E-03 2.01 1.8 T 6 -133.5681787 -0.871366E-06 0.312E-03 2.01 3.4 T 7 -133.5681788 -0.278719E-07 0.217E-03 2.01 4.9 T 8 -133.5681788 -0.257178E-07 0.882E-04 2.01 12.1 T 9 -133.5681788 -0.121991E-07 0.624E-04 2.01 17.1 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.035 sec * total energy : -131.6016947 Eh change -0.8337755E-03 Eh gradient norm : 0.0085781 Eh/α predicted -0.6931139E-03 ( -16.87%) displ. norm : 0.5347957 α lambda -0.9751628E-03 maximum displ.: 0.2146426 α in ANC's #12, #6, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -133.5734941 -0.133573E+03 0.104E-01 2.01 0.0 T 2 -133.5734171 0.770111E-04 0.161E-01 2.01 1.0 T 3 -133.5735282 -0.111098E-03 0.385E-02 2.01 1.0 T 4 -133.5735138 0.144494E-04 0.471E-02 2.01 1.0 T 5 -133.5735304 -0.166429E-04 0.831E-03 2.01 1.3 T 6 -133.5735320 -0.159086E-05 0.294E-03 2.01 3.6 T 7 -133.5735320 -0.166241E-07 0.209E-03 2.01 5.1 T 8 -133.5735320 -0.363506E-07 0.697E-04 2.01 15.3 T 9 -133.5735320 -0.267471E-08 0.503E-04 2.01 21.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.035 sec * total energy : -131.6023964 Eh change -0.7016444E-03 Eh gradient norm : 0.0076853 Eh/α predicted -0.6270335E-03 ( -10.63%) displ. norm : 0.5504553 α lambda -0.6962796E-03 maximum displ.: 0.2194851 α in ANC's #12, #6, #8, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -133.5756501 -0.133576E+03 0.932E-02 2.01 0.0 T 2 -133.5756114 0.387116E-04 0.132E-01 2.01 1.0 T 3 -133.5756749 -0.634544E-04 0.372E-02 2.01 1.0 T 4 -133.5756681 0.680493E-05 0.314E-02 2.01 1.0 T 5 -133.5756767 -0.866890E-05 0.722E-03 2.01 1.5 T 6 -133.5756775 -0.784868E-06 0.228E-03 2.01 4.7 T 7 -133.5756775 0.331758E-08 0.209E-03 2.01 5.1 T 8 -133.5756775 -0.298289E-07 0.708E-04 2.01 15.0 T 9 -133.5756775 -0.110402E-07 0.397E-04 2.01 26.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.6028695 Eh change -0.4731334E-03 Eh gradient norm : 0.0064383 Eh/α predicted -0.4536355E-03 ( -4.12%) displ. norm : 0.4526950 α lambda -0.5582958E-03 maximum displ.: 0.1832746 α in ANC's #6, #8, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -133.5780005 -0.133578E+03 0.812E-02 2.01 0.0 T 2 -133.5779701 0.304629E-04 0.108E-01 2.01 1.0 T 3 -133.5780163 -0.462175E-04 0.388E-02 2.01 1.0 T 4 -133.5780102 0.604332E-05 0.305E-02 2.01 1.0 T 5 -133.5780198 -0.959663E-05 0.855E-03 2.01 1.2 T 6 -133.5780205 -0.657385E-06 0.221E-03 2.01 4.8 T 7 -133.5780205 -0.205057E-07 0.128E-03 2.01 8.3 T 8 -133.5780205 -0.100942E-07 0.692E-04 2.01 15.4 T 9 -133.5780205 -0.375019E-08 0.469E-04 2.01 22.8 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.6032716 Eh change -0.4020782E-03 Eh gradient norm : 0.0075581 Eh/α predicted -0.3363586E-03 ( -16.34%) displ. norm : 0.4487228 α lambda -0.4035449E-03 maximum displ.: 0.2078206 α in ANC's #8, #6, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -133.5768421 -0.133577E+03 0.719E-02 2.00 0.0 T 2 -133.5768200 0.220994E-04 0.871E-02 2.00 1.0 T 3 -133.5768514 -0.314551E-04 0.408E-02 2.00 1.0 T 4 -133.5768528 -0.142305E-05 0.183E-02 2.00 1.0 T 5 -133.5768557 -0.281865E-05 0.633E-03 2.00 1.7 T 6 -133.5768560 -0.295726E-06 0.193E-03 2.00 5.5 T 7 -133.5768560 -0.108499E-07 0.127E-03 2.00 8.4 T 8 -133.5768560 -0.898973E-08 0.386E-04 2.00 27.6 T 9 -133.5768560 -0.666773E-09 0.356E-04 2.00 29.9 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.6035882 Eh change -0.3165911E-03 Eh gradient norm : 0.0076270 Eh/α predicted -0.2424001E-03 ( -23.43%) displ. norm : 0.4215911 α lambda -0.4056620E-03 maximum displ.: 0.2279131 α in ANC's #8, #6, #19, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -133.5765701 -0.133577E+03 0.743E-02 2.00 0.0 T 2 -133.5765570 0.130619E-04 0.865E-02 2.00 1.0 T 3 -133.5765780 -0.209236E-04 0.413E-02 2.00 1.0 T 4 -133.5765773 0.675259E-06 0.185E-02 2.00 1.0 T 5 -133.5765811 -0.386310E-05 0.490E-03 2.00 2.2 T 6 -133.5765814 -0.303075E-06 0.182E-03 2.00 5.8 T 7 -133.5765815 -0.157919E-07 0.122E-03 2.00 8.7 T 8 -133.5765815 -0.645426E-08 0.526E-04 2.00 20.3 T 9 -133.5765815 -0.200222E-08 0.414E-04 2.00 25.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.035 sec * total energy : -131.6038958 Eh change -0.3076187E-03 Eh gradient norm : 0.0070796 Eh/α predicted -0.2388823E-03 ( -22.34%) displ. norm : 0.4033686 α lambda -0.3386068E-03 maximum displ.: 0.2376299 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -133.5749020 -0.133575E+03 0.736E-02 2.00 0.0 T 2 -133.5748894 0.126119E-04 0.900E-02 2.00 1.0 T 3 -133.5749098 -0.204189E-04 0.373E-02 2.00 1.0 T 4 -133.5749082 0.165454E-05 0.236E-02 2.00 1.0 T 5 -133.5749118 -0.365568E-05 0.380E-03 2.00 2.8 T 6 -133.5749120 -0.218352E-06 0.199E-03 2.00 5.4 T 7 -133.5749121 -0.262653E-07 0.123E-03 2.00 8.7 T 8 -133.5749121 -0.970752E-08 0.493E-04 2.00 21.6 T 9 -133.5749121 -0.239862E-08 0.348E-04 2.00 30.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.6041485 Eh change -0.2527411E-03 Eh gradient norm : 0.0050536 Eh/α predicted -0.1968515E-03 ( -22.11%) displ. norm : 0.3346184 α lambda -0.2680156E-03 maximum displ.: 0.2039340 α in ANC's #8, #6, #14, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -133.5757026 -0.133576E+03 0.672E-02 1.99 0.0 T 2 -133.5756944 0.813010E-05 0.835E-02 1.99 1.0 T 3 -133.5757096 -0.151673E-04 0.301E-02 1.99 1.0 T 4 -133.5757085 0.108316E-05 0.171E-02 1.99 1.0 T 5 -133.5757106 -0.208679E-05 0.445E-03 1.99 2.4 T 6 -133.5757108 -0.182437E-06 0.157E-03 1.99 6.8 T 7 -133.5757108 -0.101672E-07 0.114E-03 1.99 9.3 T 8 -133.5757108 -0.875312E-08 0.365E-04 1.99 29.2 T 9 -133.5757108 -0.259595E-08 0.231E-04 1.99 46.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.6043385 Eh change -0.1899531E-03 Eh gradient norm : 0.0043642 Eh/α predicted -0.1490172E-03 ( -21.55%) displ. norm : 0.3088782 α lambda -0.1830229E-03 maximum displ.: 0.1809320 α in ANC's #8, #6, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -133.5747849 -0.133575E+03 0.538E-02 1.99 0.0 T 2 -133.5747816 0.329891E-05 0.590E-02 1.99 1.0 T 3 -133.5747889 -0.725387E-05 0.288E-02 1.99 1.0 T 4 -133.5747880 0.872559E-06 0.178E-02 1.99 1.0 T 5 -133.5747903 -0.227204E-05 0.471E-03 1.99 2.3 T 6 -133.5747904 -0.171679E-06 0.147E-03 1.99 7.3 T 7 -133.5747904 -0.739357E-08 0.988E-04 1.99 10.8 T 8 -133.5747904 -0.828419E-08 0.377E-04 1.99 28.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.035 sec * total energy : -131.6044668 Eh change -0.1283448E-03 Eh gradient norm : 0.0043242 Eh/α predicted -0.1002470E-03 ( -21.89%) displ. norm : 0.2276092 α lambda -0.1362678E-03 maximum displ.: 0.1102288 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -133.5778582 -0.133578E+03 0.399E-02 1.99 0.0 T 2 -133.5778576 0.642389E-06 0.374E-02 1.99 1.0 T 3 -133.5778598 -0.220913E-05 0.250E-02 1.99 1.0 T 4 -133.5778602 -0.394155E-06 0.107E-02 1.99 1.0 T 5 -133.5778612 -0.964673E-06 0.367E-03 1.99 2.9 T 6 -133.5778613 -0.104597E-06 0.919E-04 1.99 11.6 T 7 -133.5778613 -0.423239E-08 0.909E-04 1.99 11.7 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6045550 Eh change -0.8820757E-04 Eh gradient norm : 0.0035341 Eh/α predicted -0.7167425E-04 ( -18.74%) displ. norm : 0.2002235 α lambda -0.7964914E-04 maximum displ.: 0.0922686 α in ANC's #8, #6, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -133.5773976 -0.133577E+03 0.294E-02 1.99 0.0 T 2 -133.5773966 0.101473E-05 0.276E-02 1.99 1.0 T 3 -133.5773982 -0.157037E-05 0.191E-02 1.99 1.0 T 4 -133.5773983 -0.903368E-07 0.981E-03 1.99 1.1 T 5 -133.5773992 -0.934458E-06 0.145E-03 1.99 7.4 T 6 -133.5773992 -0.308384E-07 0.883E-04 1.99 12.1 T 7 -133.5773992 -0.373697E-08 0.522E-04 1.99 20.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6046087 Eh change -0.5363496E-04 Eh gradient norm : 0.0025539 Eh/α predicted -0.4142219E-04 ( -22.77%) displ. norm : 0.1435730 α lambda -0.5719137E-04 maximum displ.: 0.0658829 α in ANC's #2, #16, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -133.5785349 -0.133579E+03 0.235E-02 1.99 0.0 T 2 -133.5785345 0.359142E-06 0.229E-02 1.99 1.0 T 3 -133.5785355 -0.102815E-05 0.136E-02 1.99 1.0 T 4 -133.5785355 0.476304E-07 0.774E-03 1.99 1.4 T 5 -133.5785359 -0.425801E-06 0.197E-03 1.99 5.4 T 6 -133.5785359 -0.347648E-07 0.486E-04 1.99 21.9 T 7 -133.5785359 -0.432067E-09 0.511E-04 1.99 20.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6046496 Eh change -0.4095139E-04 Eh gradient norm : 0.0021398 Eh/α predicted -0.2918917E-04 ( -28.72%) displ. norm : 0.1565589 α lambda -0.4909842E-04 maximum displ.: 0.0747540 α in ANC's #2, #4, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -133.5779617 -0.133578E+03 0.235E-02 1.98 0.0 T 2 -133.5779618 -0.115136E-06 0.212E-02 1.98 1.0 T 3 -133.5779627 -0.899459E-06 0.131E-02 1.98 1.0 T 4 -133.5779626 0.136995E-06 0.781E-03 1.98 1.4 T 5 -133.5779631 -0.473747E-06 0.241E-03 1.98 4.4 T 6 -133.5779631 -0.545512E-07 0.528E-04 1.98 20.2 T 7 -133.5779631 -0.572896E-09 0.473E-04 1.98 22.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6046845 Eh change -0.3488511E-04 Eh gradient norm : 0.0019587 Eh/α predicted -0.2515417E-04 ( -27.89%) displ. norm : 0.2332204 α lambda -0.4307686E-04 maximum displ.: 0.1203329 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.5911401 α energy gain -0.2772958E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0009244457770365E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010195 0.010311 0.010428 0.010608 0.010874 0.011036 0.011128 0.011200 0.011253 0.011607 0.011753 Highest eigenvalues 2.154973 2.164058 2.164189 2.247055 2.251236 2.252712 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -133.5776528 -0.133578E+03 0.342E-02 1.99 0.0 T 2 -133.5776535 -0.700633E-06 0.267E-02 1.99 1.0 T 3 -133.5776539 -0.387470E-06 0.231E-02 1.99 1.0 T 4 -133.5776543 -0.322534E-06 0.107E-02 1.99 1.0 T 5 -133.5776551 -0.841334E-06 0.307E-03 1.99 3.5 T 6 -133.5776552 -0.785009E-07 0.677E-04 1.99 15.7 T 7 -133.5776552 -0.104595E-08 0.606E-04 1.99 17.6 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6047205 Eh change -0.3596668E-04 Eh gradient norm : 0.0026089 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0361142 α lambda -0.6723542E-05 maximum displ.: 0.0160013 α in ANC's #2, #25, #21, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -133.5779639 -0.133578E+03 0.113E-02 1.98 0.0 T 2 -133.5779638 0.690862E-07 0.117E-02 1.98 1.0 T 3 -133.5779643 -0.440273E-06 0.592E-03 1.98 1.8 T 4 -133.5779642 0.750019E-07 0.427E-03 1.98 2.5 T 5 -133.5779644 -0.183524E-06 0.174E-03 1.98 6.1 T 6 -133.5779644 -0.167244E-07 0.311E-04 1.98 34.2 T 7 -133.5779644 -0.132832E-08 0.219E-04 1.98 48.7 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6047433 Eh change -0.2281936E-04 Eh gradient norm : 0.0011918 Eh/α predicted -0.1635663E-04 ( -28.32%) displ. norm : 0.0991872 α lambda -0.2892002E-04 maximum displ.: 0.0507045 α in ANC's #2, #25, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -133.5781684 -0.133578E+03 0.189E-02 1.98 0.0 T 2 -133.5781680 0.411950E-06 0.214E-02 1.98 1.0 T 3 -133.5781697 -0.173117E-05 0.915E-03 1.98 1.2 T 4 -133.5781696 0.124188E-06 0.481E-03 1.98 2.2 T 5 -133.5781700 -0.340745E-06 0.320E-03 1.98 3.3 T 6 -133.5781700 -0.472234E-07 0.531E-04 1.98 20.1 T 7 -133.5781700 -0.197960E-08 0.423E-04 1.98 25.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6047559 Eh change -0.1260936E-04 Eh gradient norm : 0.0020696 Eh/α predicted -0.1452849E-04 ( 15.22%) displ. norm : 0.0386984 α lambda -0.2096441E-04 maximum displ.: 0.0227168 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -133.5779875 -0.133578E+03 0.107E-02 1.98 0.0 T 2 -133.5779877 -0.163566E-06 0.102E-02 1.98 1.0 T 3 -133.5779883 -0.586926E-06 0.609E-03 1.98 1.8 T 4 -133.5779884 -0.750802E-07 0.354E-03 1.98 3.0 T 5 -133.5779884 -0.520433E-07 0.172E-03 1.98 6.2 T 6 -133.5779884 -0.206879E-07 0.277E-04 1.98 38.4 T 7 -133.5779884 -0.176317E-08 0.257E-04 1.98 41.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6047655 Eh change -0.9563860E-05 Eh gradient norm : 0.0018283 Eh/α predicted -0.1051088E-04 ( 9.90%) displ. norm : 0.0403811 α lambda -0.1479530E-04 maximum displ.: 0.0244276 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -133.5776047 -0.133578E+03 0.104E-02 1.98 0.0 T 2 -133.5776044 0.351437E-06 0.134E-02 1.98 1.0 T 3 -133.5776052 -0.827663E-06 0.430E-03 1.98 2.5 T 4 -133.5776051 0.544568E-07 0.413E-03 1.98 2.6 T 5 -133.5776053 -0.120518E-06 0.170E-03 1.98 6.3 T 6 -133.5776053 -0.180288E-07 0.350E-04 1.98 30.5 T 7 -133.5776053 -0.104592E-08 0.191E-04 1.98 56.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6047798 Eh change -0.1436692E-04 Eh gradient norm : 0.0006747 Eh/α predicted -0.7403190E-05 ( -48.47%) displ. norm : 0.0749800 α lambda -0.1057872E-04 maximum displ.: 0.0502844 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -133.5776281 -0.133578E+03 0.883E-03 1.98 0.0 T 2 -133.5776278 0.345717E-06 0.114E-02 1.98 1.0 T 3 -133.5776284 -0.605477E-06 0.395E-03 1.98 2.7 T 4 -133.5776284 0.146166E-07 0.385E-03 1.98 2.8 T 5 -133.5776284 -0.438348E-07 0.126E-03 1.98 8.5 T 6 -133.5776284 -0.136772E-07 0.264E-04 1.98 40.4 T 7 -133.5776284 -0.413451E-09 0.152E-04 1.98 70.2 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6047936 Eh change -0.1373200E-04 Eh gradient norm : 0.0008791 Eh/α predicted -0.5304182E-05 ( -61.37%) displ. norm : 0.1454208 α lambda -0.1718165E-04 maximum displ.: 0.0932864 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -133.5776811 -0.133578E+03 0.146E-02 1.98 0.0 T 2 -133.5776804 0.770535E-06 0.175E-02 1.98 1.0 T 3 -133.5776817 -0.132644E-05 0.719E-03 1.98 1.5 T 4 -133.5776817 0.972867E-08 0.661E-03 1.98 1.6 T 5 -133.5776818 -0.103807E-06 0.208E-03 1.98 5.1 T 6 -133.5776818 -0.427917E-07 0.444E-04 1.98 24.0 T 7 -133.5776818 -0.129742E-08 0.254E-04 1.98 42.0 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6048164 Eh change -0.2279930E-04 Eh gradient norm : 0.0009276 Eh/α predicted -0.8673974E-05 ( -61.96%) displ. norm : 0.2286025 α lambda -0.2396863E-04 maximum displ.: 0.1442818 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -133.5776137 -0.133578E+03 0.217E-02 1.98 0.0 T 2 -133.5776121 0.166509E-05 0.257E-02 1.98 1.0 T 3 -133.5776148 -0.273938E-05 0.109E-02 1.98 1.0 T 4 -133.5776148 0.215265E-07 0.100E-02 1.98 1.1 T 5 -133.5776150 -0.249907E-06 0.279E-03 1.98 3.8 T 6 -133.5776151 -0.792412E-07 0.643E-04 1.98 16.6 T 7 -133.5776151 -0.333770E-08 0.374E-04 1.98 28.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6048477 Eh change -0.3131974E-04 Eh gradient norm : 0.0008715 Eh/α predicted -0.1226342E-04 ( -60.84%) displ. norm : 0.2989620 α lambda -0.2772642E-04 maximum displ.: 0.1881329 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -133.5775513 -0.133578E+03 0.281E-02 1.98 0.0 T 2 -133.5775487 0.265602E-05 0.339E-02 1.98 1.0 T 3 -133.5775530 -0.434446E-05 0.139E-02 1.98 1.0 T 4 -133.5775529 0.142969E-06 0.128E-02 1.98 1.0 T 5 -133.5775534 -0.472107E-06 0.302E-03 1.98 3.5 T 6 -133.5775535 -0.100560E-06 0.778E-04 1.98 13.7 T 7 -133.5775535 -0.510440E-08 0.476E-04 1.98 22.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6048838 Eh change -0.3609355E-04 Eh gradient norm : 0.0007504 Eh/α predicted -0.1441440E-04 ( -60.06%) displ. norm : 0.3620895 α lambda -0.3002522E-04 maximum displ.: 0.2277651 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -133.5774640 -0.133577E+03 0.345E-02 1.98 0.0 T 2 -133.5774598 0.424543E-05 0.431E-02 1.98 1.0 T 3 -133.5774666 -0.683724E-05 0.162E-02 1.98 1.0 T 4 -133.5774663 0.312613E-06 0.154E-02 1.98 1.0 T 5 -133.5774670 -0.714136E-06 0.338E-03 1.98 3.1 T 6 -133.5774671 -0.132848E-06 0.936E-04 1.98 11.4 T 7 -133.5774671 -0.798528E-08 0.562E-04 1.98 19.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6049217 Eh change -0.3786839E-04 Eh gradient norm : 0.0007435 Eh/α predicted -0.1588793E-04 ( -58.04%) displ. norm : 0.3933190 α lambda -0.2885077E-04 maximum displ.: 0.2483469 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -133.5775392 -0.133578E+03 0.378E-02 1.98 0.0 T 2 -133.5775349 0.426643E-05 0.473E-02 1.98 1.0 T 3 -133.5775421 -0.720928E-05 0.175E-02 1.98 1.0 T 4 -133.5775416 0.488974E-06 0.157E-02 1.98 1.0 T 5 -133.5775425 -0.893749E-06 0.316E-03 1.98 3.4 T 6 -133.5775426 -0.126405E-06 0.101E-03 1.98 10.6 T 7 -133.5775426 -0.912496E-08 0.620E-04 1.98 17.2 T 8 -133.5775426 -0.100218E-08 0.230E-04 1.98 46.3 T SCC iter. ... 0 min, 0.058 sec gradient ... 0 min, 0.035 sec * total energy : -131.6049579 Eh change -0.3622768E-04 Eh gradient norm : 0.0008951 Eh/α predicted -0.1541812E-04 ( -57.44%) displ. norm : 0.4772585 α lambda -0.3244889E-04 maximum displ.: 0.3027216 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -133.5773949 -0.133577E+03 0.463E-02 1.98 0.0 T 2 -133.5773893 0.563015E-05 0.567E-02 1.98 1.0 T 3 -133.5773991 -0.979502E-05 0.218E-02 1.98 1.0 T 4 -133.5773984 0.715023E-06 0.188E-02 1.98 1.0 T 5 -133.5773997 -0.132740E-05 0.377E-03 1.98 2.8 T 6 -133.5773999 -0.185009E-06 0.124E-03 1.98 8.6 T 7 -133.5773999 -0.145729E-07 0.756E-04 1.98 14.1 T 8 -133.5773999 -0.152073E-08 0.287E-04 1.98 37.1 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.035 sec * total energy : -131.6049985 Eh change -0.4057518E-04 Eh gradient norm : 0.0013596 Eh/α predicted -0.1786925E-04 ( -55.96%) displ. norm : 0.6296001 α lambda -0.4242513E-04 maximum displ.: 0.4026544 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -133.5767778 -0.133577E+03 0.605E-02 1.98 0.0 T 2 -133.5767701 0.765587E-05 0.716E-02 1.98 1.0 T 3 -133.5767845 -0.143302E-04 0.293E-02 1.98 1.0 T 4 -133.5767834 0.111186E-05 0.231E-02 1.98 1.0 T 5 -133.5767856 -0.222202E-05 0.478E-03 1.98 2.2 T 6 -133.5767859 -0.294546E-06 0.162E-03 1.98 6.6 T 7 -133.5767859 -0.245558E-07 0.100E-03 1.98 10.6 T 8 -133.5767859 -0.247903E-08 0.387E-04 1.98 27.5 T 9 -133.5767859 -0.113138E-08 0.256E-04 1.98 41.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.035 sec * total energy : -131.6050469 Eh change -0.4847018E-04 Eh gradient norm : 0.0023449 Eh/α predicted -0.2495551E-04 ( -48.51%) displ. norm : 0.3245538 α lambda -0.3960892E-04 maximum displ.: 0.2123723 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -133.5776954 -0.133578E+03 0.319E-02 1.98 0.0 T 2 -133.5776941 0.130782E-05 0.352E-02 1.98 1.0 T 3 -133.5776970 -0.290658E-05 0.162E-02 1.98 1.0 T 4 -133.5776968 0.193203E-06 0.941E-03 1.98 1.1 T 5 -133.5776973 -0.513098E-06 0.217E-03 1.98 4.9 T 6 -133.5776974 -0.577948E-07 0.806E-04 1.98 13.2 T 7 -133.5776974 -0.535744E-08 0.537E-04 1.98 19.8 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6050789 Eh change -0.3193259E-04 Eh gradient norm : 0.0017505 Eh/α predicted -0.2189539E-04 ( -31.43%) displ. norm : 0.4711169 α lambda -0.4339102E-04 maximum displ.: 0.3114426 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -133.5793644 -0.133579E+03 0.486E-02 1.97 0.0 T 2 -133.5793624 0.204454E-05 0.487E-02 1.97 1.0 T 3 -133.5793675 -0.509568E-05 0.266E-02 1.97 1.0 T 4 -133.5793675 -0.594449E-08 0.108E-02 1.98 1.0 T 5 -133.5793684 -0.965340E-06 0.309E-03 1.97 3.4 T 6 -133.5793685 -0.965986E-07 0.118E-03 1.97 9.0 T 7 -133.5793686 -0.907946E-08 0.807E-04 1.97 13.2 T 8 -133.5793686 -0.177334E-08 0.320E-04 1.97 33.3 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.034 sec * total energy : -131.6051285 Eh change -0.4967918E-04 Eh gradient norm : 0.0010294 Eh/α predicted -0.2383657E-04 ( -52.02%) displ. norm : 0.5881017 α lambda -0.4403914E-04 maximum displ.: 0.3870746 α in ANC's #2, #1, #16, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -133.5768514 -0.133577E+03 0.593E-02 1.97 0.0 T 2 -133.5768484 0.301830E-05 0.565E-02 1.97 1.0 T 3 -133.5768556 -0.722917E-05 0.335E-02 1.97 1.0 T 4 -133.5768562 -0.605313E-06 0.103E-02 1.97 1.0 T 5 -133.5768575 -0.130973E-05 0.329E-03 1.97 3.2 T 6 -133.5768576 -0.854935E-07 0.129E-03 1.97 8.2 T 7 -133.5768576 -0.520862E-08 0.118E-03 1.97 9.0 T 8 -133.5768576 -0.506765E-08 0.295E-04 1.97 36.1 T 9 -133.5768576 -0.184218E-08 0.125E-04 1.97 85.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.034 sec * total energy : -131.6051637 Eh change -0.3513671E-04 Eh gradient norm : 0.0032404 Eh/α predicted -0.2540837E-04 ( -27.69%) displ. norm : 0.1487251 α lambda -0.5675539E-04 maximum displ.: 0.0682798 α in ANC's #2, #12, #13, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -133.5785599 -0.133579E+03 0.237E-02 1.97 0.0 T 2 -133.5785581 0.183160E-05 0.281E-02 1.97 1.0 T 3 -133.5785612 -0.311142E-05 0.116E-02 1.97 1.0 T 4 -133.5785612 0.250317E-07 0.678E-03 1.97 1.6 T 5 -133.5785614 -0.258467E-06 0.175E-03 1.97 6.1 T 6 -133.5785615 -0.239354E-07 0.739E-04 1.97 14.4 T 7 -133.5785615 -0.352054E-08 0.355E-04 1.97 30.0 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6051992 Eh change -0.3551850E-04 Eh gradient norm : 0.0009463 Eh/α predicted -0.2900589E-04 ( -18.34%) displ. norm : 0.2121070 α lambda -0.1919566E-04 maximum displ.: 0.1183231 α in ANC's #2, #12, #13, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -133.5791617 -0.133579E+03 0.279E-02 1.97 0.0 T 2 -133.5791593 0.237249E-05 0.326E-02 1.97 1.0 T 3 -133.5791632 -0.383807E-05 0.136E-02 1.97 1.0 T 4 -133.5791631 0.974101E-07 0.687E-03 1.97 1.6 T 5 -133.5791635 -0.399050E-06 0.182E-03 1.97 5.8 T 6 -133.5791635 -0.362647E-07 0.704E-04 1.97 15.1 T 7 -133.5791635 -0.258913E-08 0.396E-04 1.97 26.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6052187 Eh change -0.1953153E-04 Eh gradient norm : 0.0008273 Eh/α predicted -0.9790437E-05 ( -49.87%) displ. norm : 0.1794953 α lambda -0.1535759E-04 maximum displ.: 0.0943734 α in ANC's #2, #17, #16, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -133.5785481 -0.133579E+03 0.226E-02 1.97 0.0 T 2 -133.5785458 0.234291E-05 0.307E-02 1.97 1.0 T 3 -133.5785495 -0.372163E-05 0.959E-03 1.97 1.1 T 4 -133.5785493 0.260285E-06 0.805E-03 1.97 1.3 T 5 -133.5785496 -0.380394E-06 0.154E-03 1.97 6.9 T 6 -133.5785497 -0.317483E-07 0.575E-04 1.97 18.6 T 7 -133.5785497 -0.213922E-08 0.350E-04 1.97 30.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6052352 Eh change -0.1644427E-04 Eh gradient norm : 0.0006012 Eh/α predicted -0.7790930E-05 ( -52.62%) displ. norm : 0.1485092 α lambda -0.1759202E-04 maximum displ.: 0.0651032 α in ANC's #1, #15, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -133.5789576 -0.133579E+03 0.254E-02 1.97 0.0 T 2 -133.5789550 0.262338E-05 0.365E-02 1.97 1.0 T 3 -133.5789593 -0.427635E-05 0.984E-03 1.97 1.1 T 4 -133.5789589 0.309157E-06 0.902E-03 1.97 1.2 T 5 -133.5789594 -0.413823E-06 0.162E-03 1.97 6.6 T 6 -133.5789594 -0.379871E-07 0.524E-04 1.97 20.3 T 7 -133.5789594 -0.302308E-08 0.345E-04 1.97 30.9 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6052516 Eh change -0.1639161E-04 Eh gradient norm : 0.0010959 Eh/α predicted -0.8884773E-05 ( -45.80%) displ. norm : 0.1003571 α lambda -0.1024455E-04 maximum displ.: 0.0456719 α in ANC's #3, #1, #15, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -133.5787741 -0.133579E+03 0.159E-02 1.97 0.0 T 2 -133.5787735 0.528898E-06 0.169E-02 1.97 1.0 T 3 -133.5787743 -0.749830E-06 0.933E-03 1.97 1.1 T 4 -133.5787743 -0.522168E-07 0.598E-03 1.97 1.8 T 5 -133.5787745 -0.144027E-06 0.839E-04 1.97 12.7 T 6 -133.5787745 -0.962640E-08 0.312E-04 1.97 34.1 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.035 sec * total energy : -131.6052625 Eh change -0.1089279E-04 Eh gradient norm : 0.0007999 Eh/α predicted -0.5146911E-05 ( -52.75%) displ. norm : 0.1507431 α lambda -0.1205794E-04 maximum displ.: 0.0730181 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -133.5785830 -0.133579E+03 0.225E-02 1.97 0.0 T 2 -133.5785828 0.202730E-06 0.161E-02 1.97 1.0 T 3 -133.5785813 0.152467E-05 0.204E-02 1.97 1.0 T 4 -133.5785834 -0.204763E-05 0.690E-03 1.97 1.5 T 5 -133.5785835 -0.182688E-06 0.111E-03 1.97 9.6 T 6 -133.5785836 -0.141084E-07 0.509E-04 1.97 20.9 T 7 -133.5785836 -0.422247E-08 0.307E-04 1.97 34.7 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6052748 Eh change -0.1235412E-04 Eh gradient norm : 0.0005851 Eh/α predicted -0.6094580E-05 ( -50.67%) displ. norm : 0.1104313 α lambda -0.9235486E-05 maximum displ.: 0.0577496 α in ANC's #3, #1, #4, ... * RMSD in coord.: 0.4531133 α energy gain -0.5902935E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0011381085790633E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010159 0.010301 0.010436 0.010618 0.010945 0.011089 0.011166 0.011293 0.011330 0.011606 0.011779 Highest eigenvalues 2.154266 2.162777 2.165776 2.248525 2.253265 2.253687 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -133.5783674 -0.133578E+03 0.168E-02 1.97 0.0 T 2 -133.5783675 -0.102665E-07 0.113E-02 1.97 1.0 T 3 -133.5783665 0.915292E-06 0.161E-02 1.97 1.0 T 4 -133.5783676 -0.106298E-05 0.266E-03 1.97 4.0 T 5 -133.5783677 -0.635755E-07 0.708E-04 1.97 15.1 T 6 -133.5783677 -0.301574E-08 0.271E-04 1.97 39.4 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.035 sec * total energy : -131.6052849 Eh change -0.1013871E-04 Eh gradient norm : 0.0010011 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0241948 α lambda -0.5104103E-05 maximum displ.: 0.0128773 α in ANC's #3, #15, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -133.5787476 -0.133579E+03 0.442E-03 1.97 0.0 T 2 -133.5787476 -0.624900E-08 0.353E-03 1.97 3.0 T 3 -133.5787477 -0.552268E-08 0.317E-03 1.97 3.4 T 4 -133.5787477 -0.226628E-07 0.122E-03 1.97 8.8 T 5 -133.5787477 -0.139093E-07 0.279E-04 1.97 38.2 T 6 -133.5787477 -0.896165E-09 0.126E-04 1.97 84.3 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.034 sec * total energy : -131.6052906 Eh change -0.5681185E-05 Eh gradient norm : 0.0003205 Eh/α predicted -0.2563197E-05 ( -54.88%) displ. norm : 0.0613013 α lambda -0.7330311E-05 maximum displ.: 0.0320747 α in ANC's #3, #15, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -133.5789200 -0.133579E+03 0.927E-03 1.97 0.0 T 2 -133.5789200 -0.751240E-08 0.692E-03 1.97 1.5 T 3 -133.5789199 0.121827E-06 0.798E-03 1.97 1.3 T 4 -133.5789201 -0.208728E-06 0.227E-03 1.97 4.7 T 5 -133.5789202 -0.714155E-07 0.705E-04 1.97 15.1 T 6 -133.5789202 -0.439206E-08 0.242E-04 1.97 44.1 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.035 sec * total energy : -131.6052987 Eh change -0.8103009E-05 Eh gradient norm : 0.0009425 Eh/α predicted -0.3672118E-05 ( -54.68%) displ. norm : 0.0993072 α lambda -0.8719762E-05 maximum displ.: 0.0519726 α in ANC's #3, #5, #15, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -133.5788130 -0.133579E+03 0.155E-02 1.97 0.0 T 2 -133.5788130 0.588386E-07 0.123E-02 1.97 1.0 T 3 -133.5788128 0.142716E-06 0.128E-02 1.97 1.0 T 4 -133.5788133 -0.495772E-06 0.315E-03 1.97 3.4 T 5 -133.5788135 -0.141689E-06 0.975E-04 1.97 10.9 T 6 -133.5788135 -0.657417E-08 0.422E-04 1.97 25.2 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.035 sec * total energy : -131.6053059 Eh change -0.7136630E-05 Eh gradient norm : 0.0012052 Eh/α predicted -0.4379089E-05 ( -38.64%) displ. norm : 0.1234159 α lambda -0.1102548E-04 maximum displ.: 0.0654106 α in ANC's #3, #15, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -133.5785693 -0.133579E+03 0.188E-02 1.97 0.0 T 2 -133.5785699 -0.592059E-06 0.117E-02 1.97 1.0 T 3 -133.5785687 0.119449E-05 0.171E-02 1.97 1.0 T 4 -133.5785701 -0.141292E-05 0.367E-03 1.97 2.9 T 5 -133.5785704 -0.295892E-06 0.266E-03 1.97 4.0 T 6 -133.5785704 -0.333910E-07 0.422E-04 1.97 25.2 T 7 -133.5785704 0.841283E-10 0.354E-04 1.97 30.1 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6053104 Eh change -0.4545793E-05 Eh gradient norm : 0.0010248 Eh/α predicted -0.5551651E-05 ( 22.13%) displ. norm : 0.0362825 α lambda -0.7877061E-05 maximum displ.: 0.0193849 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -133.5787017 -0.133579E+03 0.706E-03 1.97 0.0 T 2 -133.5787016 0.205802E-07 0.515E-03 1.97 2.1 T 3 -133.5787015 0.144969E-06 0.652E-03 1.97 1.6 T 4 -133.5787017 -0.251392E-06 0.208E-03 1.97 5.1 T 5 -133.5787018 -0.598702E-07 0.717E-04 1.97 14.9 T 6 -133.5787018 -0.549906E-08 0.222E-04 1.97 47.9 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.035 sec * total energy : -131.6053183 Eh change -0.7929719E-05 Eh gradient norm : 0.0005348 Eh/α predicted -0.3941218E-05 ( -50.30%) displ. norm : 0.0627696 α lambda -0.7838456E-05 maximum displ.: 0.0331723 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -133.5787557 -0.133579E+03 0.961E-03 1.97 0.0 T 2 -133.5787557 0.603730E-07 0.686E-03 1.97 1.6 T 3 -133.5787553 0.415796E-06 0.927E-03 1.97 1.1 T 4 -133.5787558 -0.572737E-06 0.292E-03 1.97 3.7 T 5 -133.5787560 -0.122146E-06 0.730E-04 1.97 14.6 T 6 -133.5787560 -0.555588E-08 0.339E-04 1.97 31.4 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.035 sec * total energy : -131.6053269 Eh change -0.8582149E-05 Eh gradient norm : 0.0005524 Eh/α predicted -0.3926874E-05 ( -54.24%) displ. norm : 0.1200383 α lambda -0.8929702E-05 maximum displ.: 0.0681175 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -133.5786590 -0.133579E+03 0.174E-02 1.97 0.0 T 2 -133.5786589 0.137037E-06 0.118E-02 1.97 1.0 T 3 -133.5786570 0.187542E-05 0.175E-02 1.97 1.0 T 4 -133.5786592 -0.221072E-05 0.437E-03 1.97 2.4 T 5 -133.5786595 -0.262877E-06 0.101E-03 1.97 10.5 T 6 -133.5786595 -0.130683E-07 0.505E-04 1.97 21.1 T 7 -133.5786595 -0.636334E-09 0.263E-04 1.97 40.5 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6053379 Eh change -0.1094446E-04 Eh gradient norm : 0.0008897 Eh/α predicted -0.4493851E-05 ( -58.94%) displ. norm : 0.2101965 α lambda -0.1329881E-04 maximum displ.: 0.1214457 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -133.5784337 -0.133578E+03 0.299E-02 1.97 0.0 T 2 -133.5784340 -0.260729E-06 0.191E-02 1.97 1.0 T 3 -133.5784306 0.340698E-05 0.272E-02 1.97 1.0 T 4 -133.5784344 -0.378314E-05 0.511E-03 1.97 2.1 T 5 -133.5784347 -0.358465E-06 0.165E-03 1.97 6.5 T 6 -133.5784348 -0.164099E-07 0.636E-04 1.97 16.8 T 7 -133.5784348 -0.711736E-09 0.492E-04 1.97 21.7 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6053545 Eh change -0.1660514E-04 Eh gradient norm : 0.0010390 Eh/α predicted -0.6780823E-05 ( -59.16%) displ. norm : 0.2831470 α lambda -0.1668186E-04 maximum displ.: 0.1659438 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -133.5781317 -0.133578E+03 0.402E-02 1.97 0.0 T 2 -133.5781322 -0.449222E-06 0.259E-02 1.97 1.0 T 3 -133.5781269 0.526122E-05 0.368E-02 1.97 1.0 T 4 -133.5781328 -0.587342E-05 0.586E-03 1.97 1.8 T 5 -133.5781334 -0.602833E-06 0.225E-03 1.97 4.7 T 6 -133.5781334 -0.280030E-07 0.776E-04 1.97 13.7 T 7 -133.5781334 -0.216659E-09 0.676E-04 1.97 15.8 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6053755 Eh change -0.2103434E-04 Eh gradient norm : 0.0010678 Eh/α predicted -0.8638611E-05 ( -58.93%) displ. norm : 0.3058373 α lambda -0.1828412E-04 maximum displ.: 0.1814440 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -133.5780621 -0.133578E+03 0.435E-02 1.97 0.0 T 2 -133.5780625 -0.379409E-06 0.287E-02 1.97 1.0 T 3 -133.5780580 0.452047E-05 0.378E-02 1.97 1.0 T 4 -133.5780633 -0.532960E-05 0.644E-03 1.97 1.7 T 5 -133.5780638 -0.509089E-06 0.209E-03 1.97 5.1 T 6 -133.5780639 -0.395052E-07 0.724E-04 1.97 14.7 T 7 -133.5780639 -0.468398E-08 0.534E-04 1.97 20.0 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.034 sec * total energy : -131.6053993 Eh change -0.2382140E-04 Eh gradient norm : 0.0009097 Eh/α predicted -0.9525479E-05 ( -60.01%) displ. norm : 0.3553181 α lambda -0.2167044E-04 maximum displ.: 0.2127252 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -133.5781517 -0.133578E+03 0.507E-02 1.97 0.0 T 2 -133.5781519 -0.204140E-06 0.352E-02 1.97 1.0 T 3 -133.5781486 0.330613E-05 0.407E-02 1.97 1.0 T 4 -133.5781534 -0.477842E-05 0.806E-03 1.97 1.3 T 5 -133.5781540 -0.618697E-06 0.202E-03 1.97 5.3 T 6 -133.5781541 -0.495453E-07 0.889E-04 1.97 12.0 T 7 -133.5781541 -0.101955E-07 0.647E-04 1.97 16.5 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.034 sec * total energy : -131.6054250 Eh change -0.2570283E-04 Eh gradient norm : 0.0007847 Eh/α predicted -0.1144550E-04 ( -55.47%) displ. norm : 0.2890352 α lambda -0.1532165E-04 maximum displ.: 0.1753175 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -133.5785000 -0.133579E+03 0.410E-02 1.97 0.0 T 2 -133.5784999 0.137109E-06 0.299E-02 1.97 1.0 T 3 -133.5784987 0.118468E-05 0.306E-02 1.97 1.0 T 4 -133.5785012 -0.247949E-05 0.726E-03 1.97 1.5 T 5 -133.5785015 -0.384035E-06 0.141E-03 1.97 7.6 T 6 -133.5785016 -0.211010E-07 0.779E-04 1.97 13.7 T 7 -133.5785016 -0.119555E-07 0.579E-04 1.97 18.4 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6054436 Eh change -0.1859467E-04 Eh gradient norm : 0.0006141 Eh/α predicted -0.7946348E-05 ( -57.27%) displ. norm : 0.3267008 α lambda -0.1515966E-04 maximum displ.: 0.1986988 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -133.5785797 -0.133579E+03 0.453E-02 1.97 0.0 T 2 -133.5785796 0.124221E-06 0.331E-02 1.97 1.0 T 3 -133.5785783 0.128213E-05 0.333E-02 1.97 1.0 T 4 -133.5785813 -0.294466E-05 0.702E-03 1.97 1.5 T 5 -133.5785817 -0.404278E-06 0.182E-03 1.97 5.8 T 6 -133.5785817 -0.210638E-07 0.846E-04 1.97 12.6 T 7 -133.5785817 -0.156999E-07 0.653E-04 1.97 16.3 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6054617 Eh change -0.1809035E-04 Eh gradient norm : 0.0005259 Eh/α predicted -0.7940279E-05 ( -56.11%) displ. norm : 0.2537833 α lambda -0.1009752E-04 maximum displ.: 0.1549464 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -133.5787083 -0.133579E+03 0.336E-02 1.97 0.0 T 2 -133.5787082 0.135359E-06 0.249E-02 1.97 1.0 T 3 -133.5787075 0.664718E-06 0.254E-02 1.97 1.0 T 4 -133.5787092 -0.162663E-05 0.554E-03 1.97 1.9 T 5 -133.5787094 -0.279446E-06 0.141E-03 1.97 7.6 T 6 -133.5787095 -0.153666E-07 0.737E-04 1.97 14.5 T 7 -133.5787095 -0.723188E-08 0.579E-04 1.97 18.4 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6054732 Eh change -0.1147392E-04 Eh gradient norm : 0.0004699 Eh/α predicted -0.5195002E-05 ( -54.72%) displ. norm : 0.1737605 α lambda -0.7366399E-05 maximum displ.: 0.1062017 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -133.5791868 -0.133579E+03 0.219E-02 1.97 0.0 T 2 -133.5791867 0.240173E-07 0.160E-02 1.97 1.0 T 3 -133.5791864 0.343384E-06 0.167E-02 1.97 1.0 T 4 -133.5791871 -0.745771E-06 0.237E-03 1.97 4.5 T 5 -133.5791872 -0.851034E-07 0.101E-03 1.97 10.6 T 6 -133.5791872 -0.421500E-08 0.422E-04 1.97 25.3 T 7 -133.5791872 -0.319935E-08 0.378E-04 1.97 28.2 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6054821 Eh change -0.8904678E-05 Eh gradient norm : 0.0004513 Eh/α predicted -0.3735760E-05 ( -58.05%) displ. norm : 0.2271781 α lambda -0.8790546E-05 maximum displ.: 0.1372004 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -133.5789237 -0.133579E+03 0.285E-02 1.97 0.0 T 2 -133.5789237 0.342191E-07 0.209E-02 1.97 1.0 T 3 -133.5789229 0.769443E-06 0.230E-02 1.97 1.0 T 4 -133.5789244 -0.141554E-05 0.542E-03 1.97 2.0 T 5 -133.5789246 -0.273438E-06 0.149E-03 1.97 7.2 T 6 -133.5789246 -0.209625E-07 0.673E-04 1.97 15.8 T 7 -133.5789247 -0.545256E-08 0.489E-04 1.97 21.8 T SCC iter. ... 0 min, 0.050 sec gradient ... 0 min, 0.035 sec * total energy : -131.6054918 Eh change -0.9693594E-05 Eh gradient norm : 0.0003936 Eh/α predicted -0.4498493E-05 ( -53.59%) displ. norm : 0.1943225 α lambda -0.5892675E-05 maximum displ.: 0.1161942 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -133.5789231 -0.133579E+03 0.237E-02 1.97 0.0 T 2 -133.5789232 -0.861554E-07 0.170E-02 1.97 1.0 T 3 -133.5789227 0.522173E-06 0.191E-02 1.97 1.0 T 4 -133.5789236 -0.887336E-06 0.379E-03 1.97 2.8 T 5 -133.5789237 -0.160163E-06 0.128E-03 1.97 8.3 T 6 -133.5789238 -0.135227E-07 0.528E-04 1.97 20.2 T 7 -133.5789238 -0.306622E-08 0.356E-04 1.97 30.0 T SCC iter. ... 0 min, 0.051 sec gradient ... 0 min, 0.035 sec * total energy : -131.6054977 Eh change -0.5891641E-05 Eh gradient norm : 0.0004088 Eh/α predicted -0.2996704E-05 ( -49.14%) displ. norm : 0.1419938 α lambda -0.4032631E-05 maximum displ.: 0.0825801 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -133.5790996 -0.133579E+03 0.176E-02 1.97 0.0 T 2 -133.5790996 -0.148641E-07 0.131E-02 1.97 1.0 T 3 -133.5790995 0.859482E-07 0.125E-02 1.97 1.0 T 4 -133.5790999 -0.360809E-06 0.199E-03 1.97 5.4 T 5 -133.5790999 -0.540793E-07 0.974E-04 1.97 10.9 T 6 -133.5790999 -0.452559E-08 0.332E-04 1.97 32.1 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.035 sec * total energy : -131.6055019 Eh change -0.4256371E-05 Eh gradient norm : 0.0003679 Eh/α predicted -0.2039179E-05 ( -52.09%) displ. norm : 0.1121582 α lambda -0.3910786E-05 maximum displ.: 0.0601879 α in ANC's #3, #1, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 61 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0285470 Eh -17.9135 kcal/mol total RMSD : 0.9193872 a0 0.4865 Å total power (kW/mol): -1.2286908 (step) -11.5529 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.488 sec optimizer setup ... 0 min, 0.001 sec ( 0.016%) model hessian ... 0 min, 0.255 sec ( 3.938%) ANC generation ... 0 min, 0.016 sec ( 0.251%) coordinate transformation ... 0 min, 0.003 sec ( 0.048%) single point calculation ... 0 min, 6.159 sec ( 94.941%) optimization log ... 0 min, 0.017 sec ( 0.270%) hessian update ... 0 min, 0.002 sec ( 0.036%) rational function ... 0 min, 0.013 sec ( 0.196%) ================ final structure: ================ 88 xtb: 6.5.1 (b24c23e) N -2.46053758611591 1.76776697633705 4.28139014625545 Mo -3.90679728022244 2.78912184074038 4.96654297652993 N -5.09199621701306 1.75710380390705 6.05701140441730 C -4.68844654899109 1.07038507000576 7.27217800195578 C -3.16323033417207 1.05515321987616 7.32668472939210 N -2.67376357823069 2.32390306467954 6.76454715934885 C -1.27694947771548 2.18818531082542 6.32902341595643 C -1.26698243071089 1.39686704085282 5.02332186144221 C -2.80031607256885 3.40099942698052 7.75951159922108 C -2.95867425384423 4.72050044683823 7.00944515562405 N -3.83935921306726 4.46511462436011 5.87879784310848 H -0.36282960852050 1.63613208473781 4.44690835172894 H -1.25193863849118 0.31100542658650 5.20926598811648 H -0.87557673745831 3.18950264862570 6.14407460002862 H -0.66552297362450 1.70012610925394 7.09924774107945 H -3.39222000706437 5.47195221654911 7.68202805381030 H -1.98001718795410 5.10612179139558 6.68476290287338 H -3.70526660603536 3.23021652712661 8.34943608221867 H -1.93907108381457 3.41910284727323 8.43823481456021 H -5.06820411085054 0.04047873188171 7.28941673107439 H -5.11676050243551 1.58490887794861 8.14805339154906 H -2.79228747570959 0.23003199227932 6.71158825804043 H -2.80076727610861 0.91172728233525 8.35217559903468 C -2.52668372202845 1.09648450758567 2.99273536050486 C -3.42467895684016 -0.15733760382063 3.05363211778308 C -4.54565745488219 -0.14372551317627 2.04739078351030 N -4.60023053804984 0.85092557590379 1.19424152782012 C -5.57454329039070 0.84789163677806 0.27715586812442 N -6.48234634768682 -0.06397546558904 0.10505983155464 C -6.46674821173676 -1.11104277820659 0.95986861109037 C -7.42238005665278 -2.13522996375993 0.80552755684785 C -7.42200723789332 -3.20279339895175 1.65930190849594 C -6.47945038916903 -3.28671938483380 2.69679095704850 C -5.53698705969017 -2.31007291934621 2.86770595143921 C -5.49986818168179 -1.19859440925662 2.00066060228736 C -4.61092085042008 5.62599644201363 5.48871299789342 C -3.86207647935423 6.55992619071162 4.50550536127567 C -3.73551055662764 5.90475287859584 3.16592123142899 N -4.72910946848486 6.12149124453346 2.33173496458949 C -4.67853150682327 5.55236439655476 1.12323011371866 N -3.71870572137402 4.81794999124713 0.64427485240630 C -2.66708245464777 4.57858724691070 1.45781044803357 C -1.57550972916923 3.83644401459172 0.96145300393030 C -0.48010333992711 3.61934024905696 1.75064597471721 C -0.43221394777462 4.12391919201319 3.06071893400874 C -1.48569216823159 4.83071691715833 3.58013080316555 C -2.63051519979616 5.08671774113914 2.79021836239448 C -6.51461424477622 1.61309244748274 5.81827197922869 C -6.90441986113921 0.22386473264468 5.25914617939668 C -7.75941596592053 0.31226181445417 4.02348992567383 N -7.57297489232901 1.35447852576821 3.24314753408299 C -8.34092043999100 1.47730762717840 2.15527136938269 N -9.29784765815913 0.68361869091514 1.78268723230741 C -9.50681741333946 -0.41758684352793 2.53722214719116 C -10.52330219427357 -1.31851383863587 2.16135789481833 C -10.74078660700772 -2.44862916367482 2.89867372901125 C -9.95422694690076 -2.72453197349504 4.02917777926866 C -8.96680074522970 -1.86460445192650 4.42344638971173 C -8.72273218507996 -0.67983289781856 3.69794057471951 H -2.95865132610268 1.77750300973411 2.25161468262010 H -1.52163560616789 0.81743709600758 2.65647371814057 H -3.86908295565667 -0.21321643629883 4.05619191476292 H -2.83911666738915 -1.06558476594533 2.88981419354248 H -5.58658184387042 1.69448026341306 -0.39889659333039 H -8.13498660527012 -2.04156954869758 0.00188171921650 H -8.14910560261635 -3.99098316935454 1.53948110425659 H -6.50076586155881 -4.13982454083327 3.35744845576559 H -4.80962614696634 -2.39560100335066 3.65979901414003 H -5.53627951144010 5.29513210514585 5.00233947254779 H -4.88097352206016 6.21567337200896 6.37559226467691 H -4.46552404081819 7.45934321353938 4.37945053861501 H -2.89104023706702 6.83651062038192 4.91407345156321 H -5.52649861209150 5.74420201847206 0.47572939919523 H -1.63416011727003 3.47209772391329 -0.05190812839544 H 0.36592904037158 3.07295009112507 1.36168331021850 H 0.46301440377600 3.97576905281934 3.64689611117743 H -1.40081777064296 5.28178736583530 4.55843647793744 H -7.06614684260679 1.79497037674658 6.75101489952687 H -6.81230270813284 2.36992117375240 5.08688413391102 H -5.99063743166524 -0.30615357852230 4.97084040676096 H -7.41866465710861 -0.36690707941405 6.01513854709495 H -8.15091199440601 2.34785144990791 1.53807257775358 H -11.10350852789772 -1.08468122942346 1.28293105832931 H -11.51893915968431 -3.14046373038112 2.61326794839651 H -10.13816620478084 -3.62813391534632 4.59030347741296 H -8.36868254329404 -2.09763825689911 5.28966895740205 N -4.90033274428700 3.04758801453695 3.58944440865607 H -5.51933297910944 3.10490848843212 2.79069581173943 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.8985 N1-C8=1.4535 N1-C24=1.4545 Mo2-N1=1.8985 Mo2-N3=1.9128 Mo2-N6=2.2293 Mo2-N11=1.9094 Mo2-N87=1.7176 N3-Mo2=1.9128 N3-C4=1.4530 N3-C48=1.4497 C4-N3=1.4530 C4-C5=1.5263 C4-H20=1.0978 C4-H21=1.1024 C5-C4=1.5263 C5-N6=1.4715 C5-H22=1.0940 C5-H23=1.0971 N6-Mo2=2.2293 N6-C5=1.4715 N6-C7=1.4694 N6-C9=1.4718 C7-N6=1.4694 C7-C8=1.5268 C7-H14=1.0945 C7-H15=1.0979 C8-N1=1.4535 C8-C7=1.5268 C8-H12=1.0986 C8-H13=1.1018 C9-N6=1.4718 C9-C10=1.5260 C9-H18=1.0937 C9-H19=1.0967 C10-C9=1.5260 C10-N11=1.4557 C10-H16=1.0977 C10-H17=1.1009 N11-Mo2=1.9094 N11-C10=1.4557 N11-C36=1.4475 H12-C8=1.0986 H13-C8=1.1018 H14-C7=1.0945 H15-C7=1.0979 H16-C10=1.0977 H17-C10=1.1009 H18-C9=1.0937 H19-C9=1.0967 H20-C4=1.0978 H21-C4=1.1024 H22-C5=1.0940 H23-C5=1.0971 C24-N1=1.4545 C24-C25=1.5434 C24-H60=1.0953 C24-H61=1.0959 C25-C24=1.5434 C25-C26=1.5064 C25-H62=1.0981 C25-H63=1.0930 C26-C25=1.5064 C26-N27=1.3116 C26-C35=1.4232 N27-C26=1.3116 N27-C28=1.3380 C28-N27=1.3380 C28-N29=1.2982 C28-H64=1.0835 N29-C28=1.2982 N29-C30=1.3518 C30-N29=1.3518 C30-C31=1.4093 C30-C35=1.4233 C31-C30=1.4093 C31-C32=1.3670 C31-H65=1.0782 C32-C31=1.3670 C32-C33=1.4042 C32-H66=1.0790 C33-C32=1.4042 C33-C34=1.3680 C33-H67=1.0792 C34-C33=1.3680 C34-C35=1.4102 C34-H68=1.0788 C35-C26=1.4232 C35-C30=1.4233 C35-C34=1.4102 C36-N11=1.4475 C36-C37=1.5491 C36-H69=1.0965 C36-H70=1.0987 C37-C36=1.5491 C37-C38=1.4966 C37-H71=1.0904 C37-H72=1.0892 C38-C37=1.4966 C38-N39=1.3153 C38-C47=1.4253 N39-C38=1.3153 N39-C40=1.3368 C40-N39=1.3368 C40-N41=1.3000 C40-H73=1.0840 N41-C40=1.3000 N41-C42=1.3509 C42-N41=1.3509 C42-C43=1.4102 C42-C47=1.4265 C43-C42=1.4102 C43-C44=1.3674 C43-H74=1.0785 C44-C43=1.3674 C44-C45=1.4047 C44-H75=1.0796 C45-C44=1.4047 C45-C46=1.3708 C45-H76=1.0803 C46-C45=1.3708 C46-C47=1.4143 C46-H77=1.0806 C47-C38=1.4253 C47-C42=1.4265 C47-C46=1.4143 C48-N3=1.4497 C48-C49=1.5474 C48-H78=1.0988 C48-H79=1.0938 C49-C48=1.5474 C49-C50=1.5052 C49-H80=1.0950 C49-H81=1.0886 C50-C49=1.5052 C50-N51=1.3153 C50-C59=1.4206 N51-C50=1.3153 N51-C52=1.3373 C52-N51=1.3373 C52-N53=1.2979 C52-H82=1.0839 N53-C52=1.2979 N53-C54=1.3512 C54-N53=1.3512 C54-C55=1.4093 C54-C59=1.4251 C55-C54=1.4093 C55-C56=1.3668 C55-H83=1.0784 C56-C55=1.3668 C56-C57=1.4046 C56-H84=1.0796 C57-C56=1.4046 C57-C58=1.3675 C57-H85=1.0794 C58-C57=1.3675 C58-C59=1.4105 C58-H86=1.0781 C59-C50=1.4206 C59-C54=1.4251 C59-C58=1.4105 H60-C24=1.0953 H61-C24=1.0959 H62-C25=1.0981 H63-C25=1.0930 H64-C28=1.0835 H65-C31=1.0782 H66-C32=1.0790 H67-C33=1.0792 H68-C34=1.0788 H69-C36=1.0965 H70-C36=1.0987 H71-C37=1.0904 H72-C37=1.0892 H73-C40=1.0840 H74-C43=1.0785 H75-C44=1.0796 H76-C45=1.0803 H77-C46=1.0806 H78-C48=1.0988 H79-C48=1.0938 H80-C49=1.0950 H81-C49=1.0886 H82-C52=1.0839 H83-C55=1.0784 H84-C56=1.0796 H85-C57=1.0794 H86-C58=1.0781 N87-Mo2=1.7176 N87-H88=1.0121 H88-N87=1.0121 C H Rav=1.0899 sigma=0.0084 Rmin=1.0781 Rmax=1.1024 39 C C Rav=1.4385 sigma=0.0606 Rmin=1.3668 Rmax=1.5491 30 N H Rav=1.0121 sigma=0.0000 Rmin=1.0121 Rmax=1.0121 1 N C Rav=1.3824 sigma=0.0679 Rmin=1.2979 Rmax=1.4718 21 Mo N Rav=1.9335 sigma=0.1651 Rmin=1.7176 Rmax=2.2293 5 selected bond angles (degree) -------------------- C8-N1-Mo2=125.35 C24-N1-Mo2=122.23 C24-N1-C8=111.83 N3-Mo2-N1=112.80 N6-Mo2-N1= 75.96 N6-Mo2-N3= 76.72 N11-Mo2-N1=128.15 N11-Mo2-N3=102.89 N11-Mo2-N6= 77.19 N87-Mo2-N1=103.43 N87-Mo2-N3=100.36 N87-Mo2-N6=176.35 N87-Mo2-N11=105.75 C4-N3-Mo2=124.03 C48-N3-Mo2=124.59 C48-N3-C4=111.31 C5-C4-N3=108.19 H20-C4-N3=111.13 H20-C4-C5=109.62 H21-C4-N3=109.63 H21-C4-C5=111.38 H21-C4-H20=106.92 N6-C5-C4=108.07 H22-C5-C4=109.04 H22-C5-N6=108.83 H23-C5-C4=111.40 H23-C5-N6=111.09 H23-C5-H22=108.36 C5-N6-Mo2=107.70 C7-N6-Mo2=107.82 C7-N6-C5=110.47 C9-N6-Mo2=110.18 C9-N6-C5=110.13 C9-N6-C7=110.47 C8-C7-N6=107.91 H14-C7-N6=108.31 H14-C7-C8=109.10 H15-C7-N6=111.26 H15-C7-C8=111.46 H15-C7-H14=108.72 C7-C8-N1=107.39 H12-C8-N1=110.64 H12-C8-C7=109.95 H13-C8-N1=110.42 H13-C8-C7=111.50 H13-C8-H12=106.97 C10-C9-N6=108.03 H18-C9-N6=108.75 H18-C9-C10=108.32 H19-C9-N6=111.28 H19-C9-C10=111.80 H19-C9-H18=108.58 N11-C10-C9=107.03 H16-C10-C9=109.37 H16-C10-N11=110.92 H17-C10-C9=110.83 H17-C10-N11=111.73 H17-C10-H16=106.98 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=281.05 N3-Mo2-N1-C24= 91.56 N6-Mo2-N1-C8=349.83 N6-Mo2-N1-C24=160.34 N11-Mo2-N1-C8= 50.69 N11-Mo2-N1-C24=221.20 N87-Mo2-N1-C8=173.53 N87-Mo2-N1-C24=344.04 C4-N3-Mo2-N1= 60.09 C4-N3-Mo2-N6=351.78 C4-N3-Mo2-N11=278.50 C4-N3-Mo2-N87=169.54 C48-N3-Mo2-N1=236.88 C48-N3-Mo2-N6=168.56 C48-N3-Mo2-N11= 95.28 C48-N3-Mo2-N87=346.32 C5-C4-N3-Mo2=347.34 C5-C4-N3-C48=170.18 H20-C4-N3-Mo2=226.95 H20-C4-N3-C48= 49.79 H21-C4-N3-Mo2=108.98 H21-C4-N3-C48=291.82 N6-C5-C4-N3= 35.92 N6-C5-C4-H20=157.25 N6-C5-C4-H21=275.36 H22-C5-C4-N3=277.77 H22-C5-C4-H20= 39.10 H22-C5-C4-H21=157.21 H23-C5-C4-N3=158.23 H23-C5-C4-H20=279.55 H23-C5-C4-H21= 37.67 C5-N6-Mo2-N1=269.93 C5-N6-Mo2-N3= 27.92 C5-N6-Mo2-N11=134.70 C5-N6-Mo2-N87=350.79 C7-N6-Mo2-N1= 29.15 C7-N6-Mo2-N3=147.15 C7-N6-Mo2-N11=253.93 C7-N6-Mo2-N87=110.02 C9-N6-Mo2-N1=149.78 C9-N6-Mo2-N3=267.78 C9-N6-Mo2-N11= 14.56 C9-N6-Mo2-N87=230.65 Mo2-N6-C5-C4=318.46 Mo2-N6-C5-H22= 76.75 Mo2-N6-C5-H23=195.97 C7-N6-C5-C4=200.94 C7-N6-C5-H22=319.23 C7-N6-C5-H23= 78.45 C9-N6-C5-C4= 78.64 C9-N6-C5-H22=196.93 C9-N6-C5-H23=316.15 C8-C7-N6-Mo2=317.89 C8-C7-N6-C5= 75.34 C8-C7-N6-C9=197.45 H14-C7-N6-Mo2= 75.88 H14-C7-N6-C5=193.33 H14-C7-N6-C9=315.43 H15-C7-N6-Mo2=195.32 H15-C7-N6-C5=312.77 H15-C7-N6-C9= 74.87 C7-C8-N1-Mo2=349.55 C7-C8-N1-C24=178.19 H12-C8-N1-Mo2=229.55 H12-C8-N1-C24= 58.19 H13-C8-N1-Mo2=111.32 H13-C8-N1-C24=299.96 N1-C8-C7-N6= 34.89 N1-C8-C7-H14=277.42 N1-C8-C7-H15=157.34 H12-C8-C7-N6=155.33 H12-C8-C7-H14= 37.85 H12-C8-C7-H15=277.77 H13-C8-C7-N6=273.80 H13-C8-C7-H14=156.33 H13-C8-C7-H15= 36.25 C10-C9-N6-Mo2=326.12 C10-C9-N6-C5=207.45 C10-C9-N6-C7= 85.15 H18-C9-N6-Mo2= 83.48 H18-C9-N6-C5=324.81 H18-C9-N6-C7=202.50 H19-C9-N6-Mo2=203.04 H19-C9-N6-C5= 84.37 H19-C9-N6-C7=322.06 N11-C10-C9-N6= 40.44 N11-C10-C9-H18=282.80 N11-C10-C9-H19=163.20 H16-C10-C9-N6=160.67 H16-C10-C9-H18= 43.03 H16-C10-C9-H19=283.44 H17-C10-C9-N6=278.38 H17-C10-C9-H18=160.74 H17-C10-C9-H19= 41.15 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 238 : : # atomic orbitals 237 : : # shells 137 : : # electrons 244 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -133.5790999 -0.133579E+03 0.198E-04 1.97 0.0 T 2 -133.5790999 0.211458E-09 0.324E-04 1.97 32.9 T 3 -133.5790999 -0.646452E-09 0.528E-05 1.97 201.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7346130 -19.9898 ... ... ... ... 116 2.0000 -0.4228223 -11.5056 117 2.0000 -0.4169734 -11.3464 118 2.0000 -0.4097835 -11.1508 119 2.0000 -0.3950041 -10.7486 120 2.0000 -0.3905333 -10.6270 121 2.0000 -0.3902690 -10.6198 122 2.0000 -0.3880999 -10.5607 (HOMO) 123 -0.3156669 -8.5897 (LUMO) 124 -0.3129944 -8.5170 125 -0.3112263 -8.4689 126 -0.2980290 -8.1098 127 -0.2830844 -7.7031 ... ... ... 237 1.6031945 43.6251 ------------------------------------------------------------- HL-Gap 0.0724330 Eh 1.9710 eV Fermi-level -0.3518834 Eh -9.5752 eV SCC (total) 0 d, 0 h, 0 min, 0.069 sec SCC setup ... 0 min, 0.002 sec ( 2.330%) Dispersion ... 0 min, 0.001 sec ( 1.499%) classical contributions ... 0 min, 0.000 sec ( 0.217%) integral evaluation ... 0 min, 0.008 sec ( 11.995%) iterations ... 0 min, 0.022 sec ( 32.524%) molecular gradient ... 0 min, 0.035 sec ( 50.082%) printout ... 0 min, 0.001 sec ( 1.324%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -131.605501943799 Eh :: :: total w/o Gsasa/hb -131.569362381017 Eh :: :: gradient norm 0.000367534196 Eh/a0 :: :: HOMO-LUMO gap 1.971001782207 eV :: ::.................................................:: :: SCC energy -133.579099926396 Eh :: :: -> isotropic ES 0.189733848437 Eh :: :: -> anisotropic ES 0.005496066398 Eh :: :: -> anisotropic XC 0.104838610669 Eh :: :: -> dispersion -0.144106182129 Eh :: :: -> Gsolv -0.093770786646 Eh :: :: -> Gelec -0.057631223864 Eh :: :: -> Gsasa -0.040663442654 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.964974971119 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00037 estimated CPU time 21.31 min estimated wall time 2.66 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -12.72 9.78 16.82 20.79 24.82 36.67 eigval : 48.56 49.83 59.18 63.94 67.30 71.52 eigval : 84.22 86.06 90.97 97.58 117.00 125.53 eigval : 141.67 151.18 155.41 162.93 164.30 167.36 eigval : 177.37 196.67 199.21 209.43 212.95 220.75 eigval : 224.63 232.41 244.61 257.56 268.17 279.03 eigval : 282.71 295.68 302.11 315.83 335.08 372.10 eigval : 374.70 376.56 381.81 389.74 397.39 407.03 eigval : 420.19 422.15 424.60 425.05 434.18 451.93 eigval : 470.58 480.60 482.53 485.54 496.38 499.02 eigval : 500.65 503.03 511.49 524.59 531.58 541.69 eigval : 548.70 550.04 571.16 579.34 582.36 596.70 eigval : 606.23 614.32 621.53 629.69 646.21 681.11 eigval : 701.13 721.35 736.11 742.15 747.70 752.93 eigval : 758.84 765.46 769.46 769.66 797.19 803.22 eigval : 805.35 805.96 850.03 856.83 862.73 865.11 eigval : 867.72 874.02 874.05 879.28 891.88 895.28 eigval : 895.93 902.12 905.96 906.84 914.83 915.14 eigval : 916.85 932.58 932.98 934.50 936.68 953.13 eigval : 966.56 976.10 995.83 998.74 1003.51 1008.30 eigval : 1011.36 1020.76 1041.97 1046.39 1050.01 1056.67 eigval : 1058.06 1061.76 1065.82 1069.22 1070.11 1075.20 eigval : 1082.80 1091.02 1097.23 1103.29 1119.44 1122.30 eigval : 1134.57 1137.41 1140.26 1142.78 1144.51 1162.19 eigval : 1162.77 1174.13 1176.24 1177.55 1179.64 1181.84 eigval : 1192.51 1193.39 1197.24 1198.61 1204.45 1213.42 eigval : 1221.81 1225.86 1227.64 1231.11 1231.99 1233.94 eigval : 1238.72 1241.33 1242.56 1245.71 1249.52 1266.19 eigval : 1274.07 1281.95 1298.56 1304.44 1306.17 1310.38 eigval : 1318.40 1320.47 1323.57 1329.64 1332.07 1334.91 eigval : 1335.83 1341.51 1342.30 1345.00 1345.57 1353.22 eigval : 1353.93 1356.21 1384.74 1389.68 1391.56 1405.54 eigval : 1421.69 1430.55 1439.87 1440.58 1442.07 1447.01 eigval : 1450.65 1454.54 1456.76 1459.89 1466.73 1482.29 eigval : 1485.31 1486.20 1488.32 1489.19 1489.83 1532.38 eigval : 1539.47 1542.77 1556.09 1562.99 1564.58 1597.40 eigval : 1603.47 1603.88 2838.43 2847.25 2848.51 2882.89 eigval : 2885.41 2892.07 2900.34 2907.42 2910.87 2915.55 eigval : 2921.47 2922.16 2922.59 2926.45 2935.37 2938.43 eigval : 2953.05 2957.64 2960.21 2964.73 2969.62 3006.74 eigval : 3009.25 3010.81 3034.71 3038.15 3043.54 3066.88 eigval : 3082.81 3086.22 3088.50 3093.38 3093.52 3095.48 eigval : 3102.74 3104.59 3110.67 3112.20 3115.23 3436.21 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7346130 -19.9898 ... ... ... ... 110 2.0000 -0.4346984 -11.8287 111 2.0000 -0.4315043 -11.7418 112 2.0000 -0.4279051 -11.6439 113 2.0000 -0.4246164 -11.5544 114 2.0000 -0.4242446 -11.5443 115 2.0000 -0.4238687 -11.5341 116 2.0000 -0.4228223 -11.5056 117 2.0000 -0.4169736 -11.3464 118 2.0000 -0.4097836 -11.1508 119 2.0000 -0.3950042 -10.7486 120 2.0000 -0.3905334 -10.6270 121 2.0000 -0.3902690 -10.6198 122 2.0000 -0.3880999 -10.5607 (HOMO) 123 -0.3156670 -8.5897 (LUMO) 124 -0.3129945 -8.5170 125 -0.3112264 -8.4689 126 -0.2980292 -8.1098 127 -0.2830845 -7.7031 128 -0.2800253 -7.6199 129 -0.2772450 -7.5442 130 -0.2750500 -7.4845 131 -0.2422676 -6.5924 132 -0.2375858 -6.4650 133 -0.2338607 -6.3637 ... ... ... 237 1.6031944 43.6251 ------------------------------------------------------------- HL-Gap 0.0724329 Eh 1.9710 eV Fermi-level -0.3518835 Eh -9.5752 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.243 26.333 7.621 2 42 Mo 4.967 0.617 356.741 38.847 3 7 N 2.676 -0.235 26.140 7.593 4 6 C 3.839 -0.000 20.559 6.450 5 6 C 3.826 -0.018 20.879 6.502 6 7 N 3.532 -0.137 23.953 7.269 7 6 C 3.826 -0.016 20.848 6.497 8 6 C 3.833 0.001 20.544 6.449 9 6 C 3.808 -0.017 20.867 6.503 10 6 C 3.842 0.004 20.483 6.438 11 7 N 2.677 -0.245 26.386 7.629 12 1 H 0.923 0.074 2.045 2.237 13 1 H 0.923 0.070 2.090 2.261 14 1 H 0.924 0.088 1.894 2.152 15 1 H 0.924 0.086 1.921 2.167 16 1 H 0.924 0.072 2.060 2.245 17 1 H 0.923 0.060 2.200 2.320 18 1 H 0.924 0.089 1.888 2.149 19 1 H 0.924 0.083 1.951 2.184 20 1 H 0.924 0.074 2.043 2.235 21 1 H 0.923 0.066 2.129 2.282 22 1 H 0.924 0.086 1.916 2.165 23 1 H 0.924 0.085 1.927 2.171 24 6 C 3.858 -0.005 20.625 6.459 25 6 C 3.806 -0.082 22.054 6.685 26 6 C 2.957 0.116 25.437 8.272 27 7 N 1.838 -0.270 27.856 7.822 28 6 C 2.901 0.160 24.549 8.124 29 7 N 1.838 -0.276 28.006 7.843 30 6 C 2.994 0.107 25.631 8.305 31 6 C 2.918 -0.041 29.021 8.834 32 6 C 2.917 -0.022 28.554 8.763 33 6 C 2.916 -0.027 28.667 8.780 34 6 C 2.913 -0.042 29.037 8.836 35 6 C 2.978 -0.027 28.665 8.782 36 6 C 3.839 0.013 20.324 6.413 37 6 C 3.809 -0.086 22.136 6.697 38 6 C 2.957 0.122 25.320 8.253 39 7 N 1.841 -0.267 27.777 7.811 40 6 C 2.898 0.155 24.638 8.138 41 7 N 1.838 -0.270 27.851 7.821 42 6 C 2.991 0.109 25.587 8.298 43 6 C 2.918 -0.040 28.986 8.829 44 6 C 2.915 -0.022 28.552 8.762 45 6 C 2.915 -0.026 28.659 8.779 46 6 C 2.912 -0.031 28.767 8.795 47 6 C 2.975 -0.014 28.353 8.734 48 6 C 3.833 0.001 20.548 6.449 49 6 C 3.806 -0.084 22.096 6.692 50 6 C 2.956 0.111 25.550 8.291 51 7 N 1.839 -0.283 28.179 7.867 52 6 C 2.900 0.163 24.490 8.114 53 7 N 1.838 -0.272 27.899 7.828 54 6 C 2.995 0.104 25.680 8.313 55 6 C 2.918 -0.039 28.977 8.827 56 6 C 2.916 -0.019 28.477 8.751 57 6 C 2.916 -0.024 28.615 8.772 58 6 C 2.913 -0.037 28.911 8.817 59 6 C 2.977 -0.025 28.634 8.777 60 1 H 0.924 0.091 1.869 2.138 61 1 H 0.924 0.063 2.163 2.300 62 1 H 0.923 0.086 1.914 2.164 63 1 H 0.924 0.086 1.916 2.165 64 1 H 0.925 0.034 2.532 2.488 65 1 H 0.926 0.058 2.227 2.334 66 1 H 0.926 0.059 2.215 2.327 67 1 H 0.926 0.065 2.145 2.290 68 1 H 0.926 0.058 2.222 2.331 69 1 H 0.924 0.072 2.066 2.248 70 1 H 0.923 0.069 2.094 2.263 71 1 H 0.924 0.084 1.937 2.177 72 1 H 0.925 0.075 2.031 2.228 73 1 H 0.925 0.034 2.523 2.484 74 1 H 0.926 0.066 2.134 2.284 75 1 H 0.926 0.067 2.117 2.275 76 1 H 0.926 0.070 2.088 2.260 77 1 H 0.926 0.071 2.076 2.253 78 1 H 0.923 0.063 2.168 2.303 79 1 H 0.924 0.088 1.894 2.152 80 1 H 0.924 0.079 1.995 2.209 81 1 H 0.925 0.076 2.022 2.223 82 1 H 0.925 0.023 2.688 2.564 83 1 H 0.926 0.062 2.177 2.308 84 1 H 0.926 0.061 2.186 2.312 85 1 H 0.926 0.063 2.169 2.303 86 1 H 0.926 0.058 2.218 2.329 87 7 N 1.717 -0.442 32.453 8.426 88 1 H 0.861 0.184 1.189 1.708 Mol. C6AA /au·bohr⁶ : 98553.192261 Mol. C8AA /au·bohr⁸ : 2687632.655526 Mol. α(0) /au : 498.543862 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 3.404 -- 2 Mo 1.164 24 C 0.995 8 C 0.994 2 42 Mo 7.240 -- 87 N 2.209 1 N 1.164 3 N 1.146 11 N 1.131 6 N 0.379 3 7 N 3.395 -- 2 Mo 1.146 48 C 1.001 4 C 0.993 4 6 C 3.979 -- 3 N 0.993 5 C 0.991 20 H 0.954 21 H 0.944 5 6 C 3.965 -- 4 C 0.991 6 N 0.967 23 H 0.963 22 H 0.946 6 7 N 3.442 -- 7 C 0.969 5 C 0.967 9 C 0.966 2 Mo 0.379 7 6 C 3.965 -- 8 C 0.989 6 N 0.969 15 H 0.961 14 H 0.945 8 6 C 3.979 -- 1 N 0.994 7 C 0.989 12 H 0.949 13 H 0.945 9 6 C 3.963 -- 10 C 0.989 6 N 0.966 19 H 0.963 18 H 0.951 10 6 C 3.980 -- 11 N 0.993 9 C 0.989 16 H 0.956 17 H 0.941 11 7 N 3.391 -- 2 Mo 1.131 36 C 1.007 10 C 0.993 12 1 H 0.994 -- 8 C 0.949 13 1 H 0.994 -- 8 C 0.945 14 1 H 0.991 -- 7 C 0.945 15 1 H 0.991 -- 7 C 0.961 16 1 H 0.994 -- 10 C 0.956 17 1 H 0.995 -- 10 C 0.941 18 1 H 0.991 -- 9 C 0.951 19 1 H 0.992 -- 9 C 0.963 20 1 H 0.994 -- 4 C 0.954 21 1 H 0.995 -- 4 C 0.944 22 1 H 0.992 -- 5 C 0.946 23 1 H 0.991 -- 5 C 0.963 24 6 C 3.976 -- 1 N 0.995 25 C 0.979 61 H 0.964 60 H 0.921 25 6 C 3.992 -- 26 C 1.010 24 C 0.979 63 H 0.952 62 H 0.916 26 6 C 3.967 -- 27 N 1.498 35 C 1.240 25 C 1.010 27 7 N 3.072 -- 26 C 1.498 28 C 1.312 28 6 C 3.969 -- 29 N 1.548 27 N 1.312 64 H 0.956 29 7 N 3.059 -- 28 C 1.548 30 C 1.268 30 6 C 3.977 -- 31 C 1.271 29 N 1.268 35 C 1.243 31 6 C 3.989 -- 32 C 1.557 30 C 1.271 65 H 0.966 34 C 0.118 32 6 C 3.988 -- 31 C 1.557 33 C 1.320 66 H 0.968 33 6 C 3.989 -- 34 C 1.556 32 C 1.320 67 H 0.968 34 6 C 3.989 -- 33 C 1.556 35 C 1.281 68 H 0.964 31 C 0.118 35 6 C 3.989 -- 34 C 1.281 30 C 1.243 26 C 1.240 36 6 C 3.979 -- 11 N 1.007 70 H 0.953 37 C 0.949 69 H 0.933 37 6 C 3.990 -- 38 C 1.016 71 H 0.963 72 H 0.960 36 C 0.949 38 6 C 3.966 -- 39 N 1.487 47 C 1.223 37 C 1.016 39 7 N 3.057 -- 38 C 1.487 40 C 1.323 40 6 C 3.969 -- 41 N 1.539 39 N 1.323 73 H 0.956 41 7 N 3.059 -- 40 C 1.539 42 C 1.273 42 6 C 3.977 -- 41 N 1.273 43 C 1.269 47 C 1.230 43 6 C 3.986 -- 44 C 1.554 42 C 1.269 74 H 0.965 46 C 0.117 44 6 C 3.987 -- 43 C 1.554 45 C 1.319 75 H 0.967 45 6 C 3.988 -- 46 C 1.535 44 C 1.319 76 H 0.964 46 6 C 3.988 -- 45 C 1.535 47 C 1.253 77 H 0.937 43 C 0.117 47 6 C 3.989 -- 46 C 1.253 42 C 1.230 38 C 1.223 48 6 C 3.977 -- 3 N 1.001 49 C 0.975 78 H 0.958 79 H 0.922 49 6 C 3.993 -- 50 C 1.012 48 C 0.975 81 H 0.965 80 H 0.929 50 6 C 3.967 -- 51 N 1.488 59 C 1.251 49 C 1.012 51 7 N 3.070 -- 50 C 1.488 52 C 1.318 52 6 C 3.971 -- 53 N 1.543 51 N 1.318 82 H 0.956 53 7 N 3.060 -- 52 C 1.543 54 C 1.272 54 6 C 3.977 -- 53 N 1.272 55 C 1.270 59 C 1.237 55 6 C 3.988 -- 56 C 1.558 54 C 1.270 83 H 0.966 58 C 0.118 56 6 C 3.987 -- 55 C 1.558 57 C 1.318 84 H 0.968 57 6 C 3.989 -- 58 C 1.557 56 C 1.318 85 H 0.968 58 6 C 3.989 -- 57 C 1.557 59 C 1.278 86 H 0.962 55 C 0.118 59 6 C 3.988 -- 58 C 1.278 50 C 1.251 54 C 1.237 60 1 H 0.991 -- 24 C 0.921 61 1 H 0.995 -- 24 C 0.964 62 1 H 0.992 -- 25 C 0.916 63 1 H 0.992 -- 25 C 0.952 64 1 H 0.998 -- 28 C 0.956 65 1 H 0.996 -- 31 C 0.966 66 1 H 0.996 -- 32 C 0.968 67 1 H 0.995 -- 33 C 0.968 68 1 H 0.996 -- 34 C 0.964 69 1 H 0.994 -- 36 C 0.933 70 1 H 0.993 -- 36 C 0.953 71 1 H 0.992 -- 37 C 0.963 72 1 H 0.994 -- 37 C 0.960 73 1 H 0.998 -- 40 C 0.956 74 1 H 0.995 -- 43 C 0.965 75 1 H 0.995 -- 44 C 0.967 76 1 H 0.994 -- 45 C 0.964 77 1 H 0.994 -- 46 C 0.937 78 1 H 0.995 -- 48 C 0.958 79 1 H 0.990 -- 48 C 0.922 80 1 H 0.992 -- 49 C 0.929 81 1 H 0.994 -- 49 C 0.965 82 1 H 0.999 -- 52 C 0.956 83 1 H 0.996 -- 55 C 0.966 84 1 H 0.995 -- 56 C 0.968 85 1 H 0.995 -- 57 C 0.968 86 1 H 0.997 -- 58 C 0.962 87 7 N 3.396 -- 2 Mo 2.209 88 H 0.916 88 1 H 0.964 -- 87 N 0.916 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.055 2.210 13.637 full: -4.876 1.839 14.113 38.240 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -53.844 25.575 -66.978 -128.796 71.814 120.821 q+dip: -58.471 35.163 -70.743 -130.221 70.043 129.214 full: -58.583 33.555 -69.598 -135.263 71.791 128.181 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 722.7376462 center of mass at/Å : -4.9222388 1.7512637 3.6771075 moments of inertia/u·Å² : 0.4346669E+04 0.9822825E+04 0.1078462E+05 rotational constants/cm⁻¹ : 0.3878288E-02 0.1716170E-02 0.1563117E-02 * 89 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.8984910 2 42 Mo 3 7 N 1.9128199 (max) 3 7 N 4 6 C 1.4529505 4 6 C 5 6 C 1.5262660 5 6 C 6 7 N 1.4714968 6 7 N 7 6 C 1.4694183 1 7 N 8 6 C 1.4534799 7 6 C 8 6 C 1.5268074 6 7 N 9 6 C 1.4717699 9 6 C 10 6 C 1.5260276 2 42 Mo 11 7 N 1.9093741 10 6 C 11 7 N 1.4557444 8 6 C 12 1 H 1.0986323 8 6 C 13 1 H 1.1017700 7 6 C 14 1 H 1.0945057 7 6 C 15 1 H 1.0978570 10 6 C 16 1 H 1.0977293 10 6 C 17 1 H 1.1008598 9 6 C 18 1 H 1.0936697 9 6 C 19 1 H 1.0966933 4 6 C 20 1 H 1.0978252 4 6 C 21 1 H 1.1024271 5 6 C 22 1 H 1.0939687 5 6 C 23 1 H 1.0970789 1 7 N 24 6 C 1.4545195 24 6 C 25 6 C 1.5434294 26 6 C 27 7 N 1.3115537 27 7 N 28 6 C 1.3380362 28 6 C 29 7 N 1.2981623 29 7 N 30 6 C 1.3517735 30 6 C 31 6 C 1.4092598 31 6 C 32 6 C 1.3669758 32 6 C 33 6 C 1.4042225 33 6 C 34 6 C 1.3679502 26 6 C 35 6 C 1.4231833 30 6 C 35 6 C 1.4232957 34 6 C 35 6 C 1.4101526 11 7 N 36 6 C 1.4474531 38 6 C 39 7 N 1.3153256 39 7 N 40 6 C 1.3367677 40 6 C 41 7 N 1.3000110 41 7 N 42 6 C 1.3509428 42 6 C 43 6 C 1.4102052 43 6 C 44 6 C 1.3674338 44 6 C 45 6 C 1.4047010 45 6 C 46 6 C 1.3708276 38 6 C 47 6 C 1.4252541 42 6 C 47 6 C 1.4264799 46 6 C 47 6 C 1.4142554 3 7 N 48 6 C 1.4496821 50 6 C 51 7 N 1.3152606 51 7 N 52 6 C 1.3372742 52 6 C 53 7 N 1.2978718 53 7 N 54 6 C 1.3511644 54 6 C 55 6 C 1.4093208 55 6 C 56 6 C 1.3667828 56 6 C 57 6 C 1.4045776 57 6 C 58 6 C 1.3674553 50 6 C 59 6 C 1.4206382 54 6 C 59 6 C 1.4250720 58 6 C 59 6 C 1.4105361 24 6 C 60 1 H 1.0952818 24 6 C 61 1 H 1.0959294 25 6 C 62 1 H 1.0980636 25 6 C 63 1 H 1.0929925 28 6 C 64 1 H 1.0834687 31 6 C 65 1 H 1.0781592 32 6 C 66 1 H 1.0790145 33 6 C 67 1 H 1.0792179 34 6 C 68 1 H 1.0787866 36 6 C 69 1 H 1.0965032 36 6 C 70 1 H 1.0987276 37 6 C 71 1 H 1.0904082 37 6 C 72 1 H 1.0891916 40 6 C 73 1 H 1.0840237 43 6 C 74 1 H 1.0784661 44 6 C 75 1 H 1.0796320 45 6 C 76 1 H 1.0802713 46 6 C 77 1 H 1.0806250 48 6 C 78 1 H 1.0987617 48 6 C 79 1 H 1.0937717 49 6 C 80 1 H 1.0950060 49 6 C 81 1 H 1.0885696 52 6 C 82 1 H 1.0839208 55 6 C 83 1 H 1.0784021 56 6 C 84 1 H 1.0796357 57 6 C 85 1 H 1.0794408 58 6 C 86 1 H 1.0781428 (min) 2 42 Mo 87 7 N 1.7176491 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0899341 1.1024271 1.0781428 6 C 6 C 25 1.4220444 1.5434294 1.3667828 6 C 7 N 21 1.3824123 1.4717699 1.2978718 7 N 42 Mo 4 1.8595835 1.9128199 1.7176491 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -12.72 9.78 16.82 20.79 24.82 36.67 eigval : 48.56 49.83 59.18 63.94 67.30 71.52 eigval : 84.22 86.06 90.97 97.58 117.00 125.53 eigval : 141.67 151.18 155.41 162.93 164.30 167.36 eigval : 177.37 196.67 199.21 209.43 212.95 220.75 eigval : 224.63 232.41 244.61 257.56 268.17 279.03 eigval : 282.71 295.68 302.11 315.83 335.08 372.10 eigval : 374.70 376.56 381.81 389.74 397.39 407.03 eigval : 420.19 422.15 424.60 425.05 434.18 451.93 eigval : 470.58 480.60 482.53 485.54 496.38 499.02 eigval : 500.65 503.03 511.49 524.59 531.58 541.69 eigval : 548.70 550.04 571.16 579.34 582.36 596.70 eigval : 606.23 614.32 621.53 629.69 646.21 681.11 eigval : 701.13 721.35 736.11 742.15 747.70 752.93 eigval : 758.84 765.46 769.46 769.66 797.19 803.22 eigval : 805.35 805.96 850.03 856.83 862.73 865.11 eigval : 867.72 874.02 874.05 879.28 891.88 895.28 eigval : 895.93 902.12 905.96 906.84 914.83 915.14 eigval : 916.85 932.58 932.98 934.50 936.68 953.13 eigval : 966.56 976.10 995.83 998.74 1003.51 1008.30 eigval : 1011.36 1020.76 1041.97 1046.39 1050.01 1056.67 eigval : 1058.06 1061.76 1065.82 1069.22 1070.11 1075.20 eigval : 1082.80 1091.02 1097.23 1103.29 1119.44 1122.30 eigval : 1134.57 1137.41 1140.26 1142.78 1144.51 1162.19 eigval : 1162.77 1174.13 1176.24 1177.55 1179.64 1181.84 eigval : 1192.51 1193.39 1197.24 1198.61 1204.45 1213.42 eigval : 1221.81 1225.86 1227.64 1231.11 1231.99 1233.94 eigval : 1238.72 1241.33 1242.56 1245.71 1249.52 1266.19 eigval : 1274.07 1281.95 1298.56 1304.44 1306.17 1310.38 eigval : 1318.40 1320.47 1323.57 1329.64 1332.07 1334.91 eigval : 1335.83 1341.51 1342.30 1345.00 1345.57 1353.22 eigval : 1353.93 1356.21 1384.74 1389.68 1391.56 1405.54 eigval : 1421.69 1430.55 1439.87 1440.58 1442.07 1447.01 eigval : 1450.65 1454.54 1456.76 1459.89 1466.73 1482.29 eigval : 1485.31 1486.20 1488.32 1489.19 1489.83 1532.38 eigval : 1539.47 1542.77 1556.09 1562.99 1564.58 1597.40 eigval : 1603.47 1603.88 2838.43 2847.25 2848.51 2882.89 eigval : 2885.41 2892.07 2900.34 2907.42 2910.87 2915.55 eigval : 2921.47 2922.16 2922.59 2926.45 2935.37 2938.43 eigval : 2953.05 2957.64 2960.21 2964.73 2969.62 3006.74 eigval : 3009.25 3010.81 3034.71 3038.15 3043.54 3066.88 eigval : 3082.81 3086.22 3088.50 3093.38 3093.52 3095.48 eigval : 3102.74 3104.59 3110.67 3112.20 3115.23 3436.21 reduced masses (amu) 1: 15.44 2: 17.23 3: 23.28 4: 13.06 5: 19.05 6: 21.89 7: 12.67 8: 12.40 9: 12.62 10: 14.95 11: 14.68 12: 22.34 13: 14.47 14: 13.86 15: 13.06 16: 11.99 17: 11.66 18: 12.63 19: 14.95 20: 11.79 21: 12.49 22: 17.92 23: 15.57 24: 18.28 25: 15.42 26: 15.32 27: 10.97 28: 11.74 29: 12.09 30: 12.88 31: 14.62 32: 13.63 33: 15.48 34: 13.78 35: 15.62 36: 15.83 37: 11.94 38: 20.78 39: 12.61 40: 18.64 41: 16.08 42: 13.24 43: 10.57 44: 11.78 45: 12.11 46: 19.09 47: 24.82 48: 9.36 49: 11.31 50: 10.09 51: 12.87 52: 9.95 53: 13.39 54: 12.51 55: 9.95 56: 10.06 57: 10.72 58: 10.16 59: 10.46 60: 10.35 61: 10.49 62: 10.94 63: 11.17 64: 11.69 65: 13.27 66: 12.24 67: 11.80 68: 10.46 69: 11.48 70: 11.04 71: 12.52 72: 12.67 73: 12.99 74: 15.92 75: 10.29 76: 10.74 77: 11.47 78: 9.95 79: 9.85 80: 9.99 81: 10.69 82: 10.06 83: 10.50 84: 5.40 85: 5.28 86: 10.41 87: 9.60 88: 10.22 89: 9.77 90: 10.36 91: 11.21 92: 5.49 93: 4.60 94: 5.36 95: 5.86 96: 11.28 97: 11.40 98: 11.39 99: 7.37 100: 5.79 101: 7.80 102: 6.07 103: 5.22 104: 6.14 105: 4.33 106: 3.97 107: 9.86 108: 8.51 109: 6.81 110: 5.70 111: 7.78 112: 5.01 113: 3.96 114: 4.01 115: 3.97 116: 3.45 117: 3.67 118: 3.46 119: 8.45 120: 8.58 121: 8.00 122: 8.76 123: 9.76 124: 10.09 125: 8.81 126: 7.42 127: 7.52 128: 24.59 129: 8.47 130: 8.48 131: 8.04 132: 7.34 133: 7.82 134: 7.76 135: 6.45 136: 6.93 137: 6.90 138: 9.81 139: 9.61 140: 8.96 141: 8.47 142: 8.23 143: 8.30 144: 7.65 145: 6.71 146: 8.32 147: 5.96 148: 5.79 149: 5.72 150: 3.57 151: 6.30 152: 2.99 153: 2.96 154: 4.25 155: 3.37 156: 2.98 157: 8.03 158: 7.81 159: 8.79 160: 5.22 161: 4.72 162: 5.03 163: 5.19 164: 5.28 165: 5.35 166: 5.07 167: 4.40 168: 4.51 169: 5.00 170: 4.55 171: 4.51 172: 3.76 173: 4.40 174: 6.42 175: 6.58 176: 3.86 177: 10.58 178: 6.68 179: 4.30 180: 6.89 181: 5.35 182: 4.11 183: 4.29 184: 6.01 185: 5.61 186: 8.95 187: 4.92 188: 8.39 189: 4.32 190: 5.17 191: 6.76 192: 8.85 193: 9.53 194: 9.53 195: 10.79 196: 11.03 197: 10.90 198: 2.61 199: 2.79 200: 8.76 201: 4.14 202: 8.81 203: 8.38 204: 1.94 205: 4.12 206: 2.16 207: 2.06 208: 1.91 209: 1.90 210: 2.33 211: 10.15 212: 10.85 213: 3.59 214: 5.20 215: 6.27 216: 11.85 217: 11.85 218: 11.89 219: 12.19 220: 12.19 221: 12.20 222: 11.47 223: 11.49 224: 11.48 225: 1.82 226: 1.82 227: 1.86 228: 1.75 229: 1.77 230: 1.76 231: 1.57 232: 1.60 233: 1.62 234: 1.76 235: 1.68 236: 1.77 237: 1.83 238: 1.75 239: 1.74 240: 1.62 241: 1.71 242: 1.71 243: 1.72 244: 1.70 245: 1.72 246: 1.80 247: 1.69 248: 1.73 249: 1.78 250: 1.78 251: 1.78 252: 1.79 253: 1.83 254: 1.77 255: 1.77 256: 1.82 257: 1.85 258: 1.82 259: 1.88 260: 1.88 261: 1.88 262: 1.87 263: 1.88 264: 1.97 IR intensities (km·mol⁻¹) 1: 0.34 2: 2.20 3: 2.68 4: 2.48 5: 2.10 6: 1.54 7: 1.92 8: 0.25 9: 1.66 10: 0.74 11: 0.34 12: 0.10 13: 1.69 14: 1.15 15: 0.74 16: 0.78 17: 0.47 18: 0.49 19: 0.69 20: 0.53 21: 0.40 22: 2.89 23: 3.53 24: 2.28 25: 0.42 26: 4.63 27: 0.72 28: 0.70 29: 0.50 30: 0.50 31: 2.76 32: 2.45 33: 0.37 34: 0.24 35: 1.80 36: 0.60 37: 0.44 38: 1.75 39: 2.51 40: 2.44 41: 3.73 42: 3.63 43: 1.95 44: 1.57 45: 1.87 46: 19.15 47: 6.06 48: 4.69 49: 11.85 50: 1.10 51: 1.66 52: 9.57 53: 15.71 54: 10.27 55: 6.31 56: 7.89 57: 7.88 58: 0.91 59: 4.82 60: 7.80 61: 6.30 62: 4.40 63: 0.65 64: 3.49 65: 8.03 66: 8.54 67: 5.47 68: 4.35 69: 20.11 70: 12.01 71: 16.31 72: 8.55 73: 31.12 74: 31.23 75: 2.79 76: 20.17 77: 7.13 78: 6.30 79: 3.71 80: 5.87 81: 3.40 82: 2.23 83: 6.98 84: 60.12 85:190.74 86: 5.48 87: 7.18 88: 8.81 89: 11.33 90: 5.78 91: 3.00 92:106.63 93: 67.50 94: 10.55 95: 39.82 96: 3.60 97: 0.68 98: 5.02 99: 6.87 100: 19.67 101: 6.88 102: 17.28 103: 11.25 104: 12.71 105: 4.16 106: 0.89 107: 6.70 108: 18.80 109: 21.95 110: 1.64 111: 3.67 112: 3.76 113: 0.32 114: 1.41 115: 0.06 116: 0.54 117: 1.21 118: 0.36 119: 29.19 120: 12.93 121: 28.55 122: 25.25 123: 9.13 124: 1.52 125: 2.18 126: 6.81 127: 2.02 128: 45.13 129: 17.00 130: 13.05 131: 28.84 132: 16.06 133: 23.55 134: 7.81 135: 3.26 136: 1.09 137: 1.21 138: 68.16 139: 67.48 140: 76.67 141: 29.43 142: 40.43 143: 6.73 144: 25.50 145: 22.23 146: 11.12 147: 5.83 148: 0.23 149: 1.25 150: 20.60 151: 27.58 152: 15.04 153: 6.40 154: 5.42 155: 8.59 156: 21.04 157: 2.35 158: 0.53 159: 5.46 160: 1.93 161: 0.83 162: 18.30 163: 10.99 164: 15.20 165: 2.75 166: 19.47 167: 7.74 168: 1.80 169: 19.33 170: 11.28 171: 7.22 172: 41.36 173: 24.71 174: 10.71 175: 11.55 176: 31.94 177: 2.56 178: 3.48 179: 17.81 180: 0.52 181: 7.39 182: 1.22 183: 6.35 184: 10.38 185: 11.09 186: 16.31 187: 1.47 188: 14.52 189: 0.51 190: 19.42 191: 19.36 192: 24.43 193: 13.96 194: 39.65 195: 43.79 196: 47.24 197: 82.09 198: 6.93 199: 14.49 200: 8.49 201: 4.78 202: 0.60 203: 11.08 204: 23.07 205: 11.48 206: 12.21 207: 12.31 208: 4.92 209: 4.07 210: 3.61 211:107.86 212: 40.09 213: 30.93 214: 67.01 215:131.87 216: 73.58 217: 40.88 218: 85.42 219:215.10 220: 25.49 221:405.28 222: 1.15 223: 0.10 224: 1.39 225: 30.70 226: 24.45 227: 30.39 228: 36.26 229: 90.75 230: 9.64 231: 31.72 232: 37.79 233: 39.36 234: 22.20 235: 10.46 236: 25.21 237: 47.03 238: 69.04 239: 10.43 240: 6.67 241: 4.55 242: 9.40 243: 11.51 244: 12.20 245: 9.18 246: 10.68 247: 13.52 248: 11.39 249: 57.20 250: 51.80 251: 67.53 252: 6.57 253: 11.75 254: 4.30 255: 0.65 256: 19.00 257: 15.80 258: 16.93 259: 11.48 260: 62.24 261: 17.30 262: 13.31 263: 21.79 264: 19.65 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 12.723036383991619 ................................................... : SETUP : :.................................................: : # frequencies 258 : : # 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 12.72 -2.24584 ( 0.42%) -1.46194 ( 99.58%) -1.46522 2 9.78 -2.40181 ( 0.15%) -1.53993 ( 99.85%) -1.54119 3 16.82 -2.08049 ( 1.26%) -1.37924 ( 98.74%) -1.38811 4 20.79 -1.95511 ( 2.90%) -1.31652 ( 97.10%) -1.33505 5 24.82 -1.85007 ( 5.73%) -1.26395 ( 94.27%) -1.29753 6 36.67 -1.61928 ( 22.45%) -1.14835 ( 77.55%) -1.25406 7 48.56 -1.45356 ( 47.08%) -1.06521 ( 52.92%) -1.24803 8 49.83 -1.43827 ( 49.67%) -1.05753 ( 50.33%) -1.24663 9 59.18 -1.33703 ( 66.24%) -1.00662 ( 33.76%) -1.22549 10 63.94 -1.29151 ( 72.78%) -0.98369 ( 27.22%) -1.20773 11 67.30 -1.26145 ( 76.64%) -0.96854 ( 23.36%) -1.19304 12 71.52 -1.22571 ( 80.72%) -0.95050 ( 19.28%) -1.17265 13 84.22 -1.13001 ( 88.95%) -0.90209 ( 11.05%) -1.10482 14 86.06 -1.11736 ( 89.77%) -0.89567 ( 10.23%) -1.09468 15 90.97 -1.08499 ( 91.64%) -0.87924 ( 8.36%) -1.06778 16 97.58 -1.04414 ( 93.55%) -0.85846 ( 6.45%) -1.03216 17 117.00 -0.93898 ( 96.77%) -0.80470 ( 3.23%) -0.93464 18 125.53 -0.89846 ( 97.54%) -0.78385 ( 2.46%) -0.89564 19 141.67 -0.82922 ( 98.47%) -0.74802 ( 1.53%) -0.82798 20 151.18 -0.79228 ( 98.82%) -0.72877 ( 1.18%) -0.79153 21 155.41 -0.77666 ( 98.94%) -0.72060 ( 1.06%) -0.77607 22 162.93 -0.74998 ( 99.12%) -0.70659 ( 0.88%) -0.74960 23 164.30 -0.74530 ( 99.15%) -0.70412 ( 0.85%) -0.74495 24 167.36 -0.73491 ( 99.21%) -0.69865 ( 0.79%) -0.73463 25 177.37 -0.70242 ( 99.37%) -0.68144 ( 0.63%) -0.70229 26 196.67 -0.64520 ( 99.58%) -0.65084 ( 0.42%) -0.64522 27 199.21 -0.63814 ( 99.60%) -0.64703 ( 0.40%) -0.63818 28 209.43 -0.61080 ( 99.68%) -0.63222 ( 0.32%) -0.61087 29 212.95 -0.60175 ( 99.70%) -0.62729 ( 0.30%) -0.60182 30 220.75 -0.58226 ( 99.74%) -0.61662 ( 0.26%) -0.58235 31 224.63 -0.57289 ( 99.76%) -0.61147 ( 0.24%) -0.57298 32 232.41 -0.55463 ( 99.79%) -0.60138 ( 0.21%) -0.55473 33 244.61 -0.52746 ( 99.83%) -0.58622 ( 0.17%) -0.52756 34 257.56 -0.50037 ( 99.86%) -0.57094 ( 0.14%) -0.50047 35 268.17 -0.47941 ( 99.88%) -0.55898 ( 0.12%) -0.47950 36 279.03 -0.45904 ( 99.90%) -0.54722 ( 0.10%) -0.45913 37 282.71 -0.45235 ( 99.90%) -0.54334 ( 0.10%) -0.45244 38 295.68 -0.42970 ( 99.92%) -0.53005 ( 0.08%) -0.42979 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.106E+20 24739.320 155.105 154.356 ROT 0.518E+08 888.752 2.981 38.282 INT 0.547E+27 25628.073 158.086 192.638 TR 0.188E+29 1481.254 4.968 45.593 TOT 27109.3264 163.0544 238.2310 996.7584 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.432015E-01 0.743425E+00 0.113191E+00 0.630234E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -130.975268368285 Eh :: ::.................................................:: :: total energy -131.605501947472 Eh :: :: zero point energy 0.700223342070 Eh :: :: G(RRHO) w/o ZPVE -0.069989762883 Eh :: :: G(RRHO) contrib. 0.630233579187 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -131.605501947472 Eh | | TOTAL ENTHALPY -130.862077143828 Eh | | TOTAL FREE ENERGY -130.975268368285 Eh | | GRADIENT NORM 0.000367486243 Eh/α | | HOMO-LUMO GAP 1.970998277871 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:17.503 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 25.804 sec * cpu-time: 0 d, 0 h, 3 min, 23.947 sec * ratio c/w: 7.904 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.075 sec * cpu-time: 0 d, 0 h, 0 min, 0.591 sec * ratio c/w: 7.868 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.566 sec * cpu-time: 0 d, 0 h, 0 min, 52.500 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 19.004 sec * cpu-time: 0 d, 0 h, 2 min, 29.823 sec * ratio c/w: 7.884 speedup