----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:38.463 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 151 : : # electrons 267 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -144.3396477 -0.144340E+03 0.592E+00 1.41 0.0 T 2 -142.2153457 0.212430E+01 0.593E+00 0.27 1.0 T 3 -145.4498958 -0.323455E+01 0.316E+00 1.49 1.0 T 4 -145.8815007 -0.431605E+00 0.190E+00 1.08 1.0 T 5 -145.3490726 0.532428E+00 0.283E+00 0.14 1.0 T 6 -145.9241778 -0.575105E+00 0.163E+00 0.23 1.0 T 7 -145.9208456 0.333223E-02 0.680E-01 0.93 1.0 T 8 -145.9504474 -0.296018E-01 0.474E-01 0.45 1.0 T 9 -145.9563324 -0.588508E-02 0.409E-01 0.20 1.0 T 10 -145.9641542 -0.782174E-02 0.284E-01 0.06 1.0 T 11 -145.9577811 0.637312E-02 0.320E-01 0.16 1.0 T 12 -145.9630115 -0.523041E-02 0.180E-01 0.04 1.0 T 13 -145.9591187 0.389277E-02 0.279E-01 0.15 1.0 T 14 -145.9634973 -0.437858E-02 0.129E-01 0.09 1.0 T 15 -145.9641208 -0.623549E-03 0.843E-02 0.05 1.0 T 16 -145.9643559 -0.235074E-03 0.720E-02 0.08 1.0 T 17 -145.9647464 -0.390496E-03 0.540E-03 0.07 1.9 T 18 -145.9647442 0.219316E-05 0.701E-03 0.07 1.4 T 19 -145.9647368 0.742747E-05 0.115E-02 0.07 1.0 T 20 -145.9647477 -0.109588E-04 0.659E-04 0.07 15.3 T 21 -145.9647477 -0.861519E-09 0.551E-04 0.07 18.3 T 22 -145.9647476 0.123818E-06 0.133E-03 0.07 7.6 T 23 -145.9647478 -0.128078E-06 0.361E-04 0.07 28.0 T *** convergence criteria satisfied after 23 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7514748 -20.4487 ... ... ... ... 128 2.0000 -0.4026487 -10.9566 129 2.0000 -0.4001758 -10.8893 130 2.0000 -0.3992423 -10.8639 131 2.0000 -0.3981802 -10.8350 132 2.0000 -0.3810976 -10.3702 133 1.9220 -0.3556323 -9.6772 134 0.8527 -0.3508097 -9.5460 (HOMO) 135 0.2252 -0.3483881 -9.4801 (LUMO) 136 -0.3212585 -8.7419 137 -0.3203847 -8.7181 138 -0.3151862 -8.5767 139 -0.2864147 -7.7937 ... ... ... 259 1.4537449 39.5584 ------------------------------------------------------------- HL-Gap 0.0024216 Eh 0.0659 eV Fermi-level -0.3514281 Eh -9.5628 eV SCC (total) 0 d, 0 h, 0 min, 0.365 sec SCC setup ... 0 min, 0.004 sec ( 1.034%) Dispersion ... 0 min, 0.003 sec ( 0.939%) classical contributions ... 0 min, 0.000 sec ( 0.071%) integral evaluation ... 0 min, 0.012 sec ( 3.403%) iterations ... 0 min, 0.295 sec ( 80.774%) molecular gradient ... 0 min, 0.049 sec ( 13.347%) printout ... 0 min, 0.002 sec ( 0.418%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -143.973935443430 Eh :: :: total w/o Gsasa/hb -143.932274579766 Eh :: :: gradient norm 0.091063398211 Eh/a0 :: :: HOMO-LUMO gap 0.065895821072 eV :: ::.................................................:: :: SCC energy -145.964747751698 Eh :: :: -> isotropic ES 0.159587850894 Eh :: :: -> anisotropic ES 0.004756923186 Eh :: :: -> anisotropic XC 0.117591890374 Eh :: :: -> dispersion -0.146477112256 Eh :: :: -> Gsolv -0.082266464487 Eh :: :: -> Gelec -0.040605600823 Eh :: :: -> Gsasa -0.046184743536 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.980288968590 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999999 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 294 : : ANC micro-cycles 20 : : degrees of freedom 288 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0012490687282887E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010142 0.010192 0.010317 0.010407 0.010537 0.010636 0.010679 0.010809 0.010940 0.011122 0.011324 Highest eigenvalues 2.069654 2.124423 2.127504 2.144910 2.203253 2.240412 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -145.9647478 -0.145965E+03 0.755E-05 0.07 0.0 T 2 -145.9647477 0.515923E-07 0.874E-04 0.07 11.6 T 3 -145.9647478 -0.519142E-07 0.467E-05 0.07 216.5 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.048 sec * total energy : -143.9739355 Eh change -0.1013518E-07 Eh gradient norm : 0.0910664 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3709465 α lambda -0.2189345E-01 maximum displ.: 0.1239027 α in ANC's #68, #166, #67, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -146.0710051 -0.146071E+03 0.374E-01 0.03 0.0 T 2 -146.0489251 0.220800E-01 0.919E-01 0.57 1.0 T 3 -146.0687345 -0.198093E-01 0.299E-01 0.19 1.0 T 4 -146.0754972 -0.676271E-02 0.128E-01 0.06 1.0 T 5 -146.0737474 0.174974E-02 0.200E-01 0.11 1.0 T 6 -146.0722333 0.151412E-02 0.220E-01 0.03 1.0 T 7 -146.0752235 -0.299020E-02 0.989E-02 0.05 1.0 T 8 -146.0758191 -0.595542E-03 0.309E-02 0.07 1.0 T 9 -146.0758807 -0.616455E-04 0.534E-03 0.07 1.9 T 10 -146.0758244 0.563062E-04 0.253E-02 0.07 1.0 T 11 -146.0758806 -0.562476E-04 0.456E-03 0.07 2.2 T 12 -146.0758819 -0.121655E-05 0.260E-03 0.07 3.9 T 13 -146.0758822 -0.341937E-06 0.138E-03 0.07 7.3 T 14 -146.0758823 -0.119793E-06 0.407E-04 0.07 24.8 T 15 -146.0758823 -0.851674E-08 0.130E-04 0.07 77.9 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.049 sec * total energy : -143.9892066 Eh change -0.1527116E-01 Eh gradient norm : 0.0347568 Eh/α predicted -0.1245465E-01 ( -18.44%) displ. norm : 0.3525504 α lambda -0.6645556E-02 maximum displ.: 0.1376631 α in ANC's #68, #67, #18, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -146.1318552 -0.146132E+03 0.262E-01 0.07 0.0 T 2 -146.1282475 0.360771E-02 0.540E-01 0.09 1.0 T 3 -146.1103767 0.178708E-01 0.476E-01 0.00 1.0 T 4 -146.1308873 -0.205106E-01 0.207E-01 0.11 1.0 T 5 -146.1280738 0.281347E-02 0.232E-01 0.15 1.0 T 6 -146.1293384 -0.126462E-02 0.199E-01 0.13 1.0 T 7 -146.1314988 -0.216039E-02 0.129E-01 0.10 1.0 T 8 -146.1323452 -0.846328E-03 0.790E-02 0.09 1.0 T 9 -146.1327488 -0.403656E-03 0.442E-02 0.08 1.0 T 10 -146.1328746 -0.125737E-03 0.255E-02 0.08 1.0 T 11 -146.1329062 -0.316140E-04 0.156E-02 0.07 1.0 T 12 -146.1329223 -0.161664E-04 0.694E-03 0.07 1.5 T 13 -146.1329263 -0.396011E-05 0.221E-03 0.07 4.6 T 14 -146.1329266 -0.333852E-06 0.780E-04 0.07 13.0 T 15 -146.1329267 -0.526754E-07 0.147E-04 0.07 68.9 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.049 sec * total energy : -143.9927603 Eh change -0.3553708E-02 Eh gradient norm : 0.0116371 Eh/α predicted -0.3736779E-02 ( 5.15%) displ. norm : 0.1973760 α lambda -0.8360584E-03 maximum displ.: 0.0719280 α in ANC's #18, #20, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -146.1344536 -0.146134E+03 0.757E-02 0.06 0.0 T 2 -146.1263860 0.806759E-02 0.365E-01 0.22 1.0 T 3 -146.1338551 -0.746906E-02 0.113E-01 0.10 1.0 T 4 -146.1347217 -0.866638E-03 0.323E-02 0.06 1.0 T 5 -146.1344519 0.269839E-03 0.691E-02 0.09 1.0 T 6 -146.1343477 0.104178E-03 0.712E-02 0.06 1.0 T 7 -146.1348059 -0.458174E-03 0.810E-03 0.07 1.2 T 8 -146.1348117 -0.583210E-05 0.199E-03 0.07 5.1 T 9 -146.1348118 -0.626959E-07 0.161E-03 0.07 6.3 T 10 -146.1348117 0.234029E-07 0.185E-03 0.07 5.5 T 11 -146.1348119 -0.112729E-06 0.117E-03 0.07 8.6 T 12 -146.1348119 -0.943132E-07 0.509E-04 0.07 19.8 T 13 -146.1348120 -0.746962E-08 0.335E-04 0.07 30.2 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.049 sec * total energy : -143.9934013 Eh change -0.6409760E-03 Eh gradient norm : 0.0064020 Eh/α predicted -0.4344236E-03 ( -32.22%) displ. norm : 0.3517294 α lambda -0.8750949E-03 maximum displ.: 0.1274339 α in ANC's #18, #12, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -146.1315903 -0.146132E+03 0.139E-01 0.06 0.0 T 2 -146.1227358 0.885452E-02 0.466E-01 0.24 1.0 T 3 -146.1320900 -0.935418E-02 0.993E-02 0.07 1.0 T 4 -146.1315627 0.527260E-03 0.103E-01 0.09 1.0 T 5 -146.1206693 0.108934E-01 0.349E-01 0.01 1.0 T 6 -146.1320625 -0.113932E-01 0.380E-02 0.08 1.0 T 7 -146.1321338 -0.712851E-04 0.103E-02 0.07 1.0 T 8 -146.1321234 0.104561E-04 0.116E-02 0.07 1.0 T 9 -146.1321344 -0.110873E-04 0.256E-03 0.07 3.9 T 10 -146.1321345 -0.416109E-07 0.134E-03 0.07 7.5 T 11 -146.1321341 0.388478E-06 0.239E-03 0.07 4.2 T 12 -146.1321343 -0.198859E-06 0.174E-03 0.07 5.8 T 13 -146.1321344 -0.134068E-06 0.123E-03 0.07 8.2 T 14 -146.1321345 -0.111629E-06 0.407E-04 0.07 24.8 T 15 -146.1321346 -0.149644E-07 0.730E-05 0.07 138.4 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.049 sec * total energy : -143.9936693 Eh change -0.2680517E-03 Eh gradient norm : 0.0106029 Eh/α predicted -0.4916929E-03 ( 83.43%) displ. norm : 0.3080429 α lambda -0.9712314E-03 maximum displ.: 0.1193616 α in ANC's #20, #12, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -146.1293549 -0.146129E+03 0.125E-01 0.07 0.0 T 2 -146.1290864 0.268456E-03 0.204E-01 0.06 1.0 T 3 -146.1282419 0.844507E-03 0.138E-01 0.10 1.0 T 4 -146.1212304 0.701147E-02 0.307E-01 0.02 1.0 T 5 -146.1291160 -0.788552E-02 0.881E-02 0.09 1.0 T 6 -146.1292658 -0.149878E-03 0.425E-02 0.08 1.0 T 7 -146.1294188 -0.152970E-03 0.134E-02 0.08 1.0 T 8 -146.1294311 -0.122788E-04 0.541E-03 0.07 1.9 T 9 -146.1294302 0.918175E-06 0.556E-03 0.07 1.8 T 10 -146.1294320 -0.188114E-05 0.204E-03 0.07 5.0 T 11 -146.1294322 -0.179378E-06 0.163E-03 0.07 6.2 T 12 -146.1294323 -0.125838E-06 0.947E-04 0.07 10.7 T 13 -146.1294324 -0.845248E-07 0.172E-04 0.07 58.8 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.049 sec * total energy : -143.9938048 Eh change -0.1354258E-03 Eh gradient norm : 0.0109769 Eh/α predicted -0.5317079E-03 ( 292.62%) displ. norm : 0.1134973 α lambda -0.4839991E-03 maximum displ.: 0.0393974 α in ANC's #20, #35, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -146.1324837 -0.146132E+03 0.484E-02 0.08 0.0 T 2 -146.1234944 0.898931E-02 0.311E-01 0.02 1.0 T 3 -146.1321212 -0.862679E-02 0.797E-02 0.06 1.0 T 4 -146.1324585 -0.337388E-03 0.424E-02 0.07 1.0 T 5 -146.1324214 0.371079E-04 0.427E-02 0.08 1.0 T 6 -146.1325462 -0.124782E-03 0.794E-03 0.07 1.3 T 7 -146.1325479 -0.171944E-05 0.292E-03 0.07 3.5 T 8 -146.1325481 -0.160490E-06 0.140E-03 0.07 7.2 T 9 -146.1325481 0.145948E-08 0.853E-04 0.07 11.8 T 10 -146.1325478 0.332338E-06 0.181E-03 0.07 5.6 T 11 -146.1325481 -0.337923E-06 0.357E-04 0.07 28.3 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -143.9941066 Eh change -0.3017924E-03 Eh gradient norm : 0.0042948 Eh/α predicted -0.2451175E-03 ( -18.78%) displ. norm : 0.1417036 α lambda -0.1741329E-03 maximum displ.: 0.0651344 α in ANC's #12, #8, #3, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -146.1327042 -0.146133E+03 0.387E-02 0.08 0.0 T 2 -146.1101913 0.225129E-01 0.517E-01 0.01 1.0 T 3 -146.1327164 -0.225251E-01 0.435E-02 0.07 1.0 T 4 -146.1327677 -0.513166E-04 0.264E-02 0.07 1.0 T 5 -146.1327447 0.230717E-04 0.293E-02 0.08 1.0 T 6 -146.1327849 -0.402645E-04 0.167E-02 0.08 1.0 T 7 -146.1328113 -0.263376E-04 0.262E-03 0.07 3.9 T 8 -146.1328119 -0.650248E-06 0.117E-03 0.07 8.6 T 9 -146.1328118 0.109794E-06 0.134E-03 0.07 7.6 T 10 -146.1328119 -0.845989E-07 0.938E-04 0.07 10.8 T 11 -146.1328120 -0.881229E-07 0.208E-04 0.07 48.6 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.049 sec * total energy : -143.9942459 Eh change -0.1393728E-03 Eh gradient norm : 0.0017519 Eh/α predicted -0.8881842E-04 ( -36.27%) displ. norm : 0.5115188 α lambda -0.2712051E-03 maximum displ.: 0.2323734 α in ANC's #12, #8, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -146.1318370 -0.146132E+03 0.884E-02 0.09 0.0 T 2 -146.0462269 0.856100E-01 0.984E-01 0.07 1.0 T 3 -146.1320499 -0.858230E-01 0.858E-02 0.08 1.0 T 4 -146.1321270 -0.770717E-04 0.512E-02 0.07 1.0 T 5 -146.1321603 -0.333637E-04 0.565E-02 0.07 1.0 T 6 -146.1322057 -0.453793E-04 0.122E-02 0.08 1.0 T 7 -146.1321968 0.896235E-05 0.111E-02 0.08 1.0 T 8 -146.1322089 -0.121432E-04 0.267E-03 0.08 3.8 T 9 -146.1322090 -0.105073E-06 0.121E-03 0.08 8.4 T 10 -146.1322091 -0.649679E-07 0.596E-04 0.08 17.0 T 11 -146.1322090 0.432255E-07 0.755E-04 0.08 13.4 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.048 sec * total energy : -143.9945007 Eh change -0.2547702E-03 Eh gradient norm : 0.0062705 Eh/α predicted -0.1513733E-03 ( -40.58%) displ. norm : 0.2448533 α lambda -0.1544316E-03 maximum displ.: 0.1067266 α in ANC's #12, #8, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -146.1323002 -0.146132E+03 0.307E-02 0.08 0.0 T 2 -146.1322878 0.123866E-04 0.498E-02 0.08 1.0 T 3 -146.1322673 0.204851E-04 0.280E-02 0.08 1.0 T 4 -146.1316510 0.616306E-03 0.903E-02 0.06 1.0 T 5 -146.1323017 -0.650682E-03 0.169E-02 0.08 1.0 T 6 -146.1323004 0.129586E-05 0.727E-03 0.08 1.4 T 7 -146.1323017 -0.133163E-05 0.500E-03 0.08 2.0 T 8 -146.1323040 -0.231190E-05 0.874E-04 0.08 11.6 T 9 -146.1323039 0.726526E-07 0.116E-03 0.08 8.7 T 10 -146.1323041 -0.126293E-06 0.296E-04 0.08 34.1 T 11 -146.1323041 -0.512549E-08 0.779E-05 0.08 129.6 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.049 sec * total energy : -143.9946325 Eh change -0.1318224E-03 Eh gradient norm : 0.0048670 Eh/α predicted -0.8185362E-04 ( -37.91%) displ. norm : 0.4311483 α lambda -0.2620673E-03 maximum displ.: 0.1862282 α in ANC's #8, #3, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -146.1323850 -0.146132E+03 0.562E-02 0.07 0.0 T 2 -146.1308481 0.153693E-02 0.161E-01 0.12 1.0 T 3 -146.1312795 -0.431385E-03 0.131E-01 0.06 1.0 T 4 -146.1323559 -0.107648E-02 0.431E-02 0.08 1.0 T 5 -146.1322689 0.870217E-04 0.440E-02 0.07 1.0 T 6 -146.1324181 -0.149191E-03 0.637E-03 0.08 1.6 T 7 -146.1324178 0.311678E-06 0.508E-03 0.08 2.0 T 8 -146.1324193 -0.149603E-05 0.303E-03 0.08 3.3 T 9 -146.1324202 -0.897333E-06 0.476E-04 0.08 21.2 T 10 -146.1324202 0.114152E-07 0.476E-04 0.08 21.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.048 sec * total energy : -143.9948298 Eh change -0.1972247E-03 Eh gradient norm : 0.0026542 Eh/α predicted -0.1553915E-03 ( -21.21%) displ. norm : 0.3918873 α lambda -0.1711385E-03 maximum displ.: 0.1775455 α in ANC's #8, #3, #12, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -146.1319789 -0.146132E+03 0.549E-02 0.07 0.0 T 2 -146.1296678 0.231114E-02 0.197E-01 0.13 1.0 T 3 -146.1314671 -0.179933E-02 0.957E-02 0.06 1.0 T 4 -146.1319708 -0.503742E-03 0.391E-02 0.08 1.0 T 5 -146.1318874 0.833865E-04 0.389E-02 0.07 1.0 T 6 -146.1320280 -0.140600E-03 0.728E-03 0.08 1.4 T 7 -146.1320299 -0.189595E-05 0.371E-03 0.08 2.7 T 8 -146.1320307 -0.762920E-06 0.218E-03 0.08 4.6 T 9 -146.1320311 -0.373422E-06 0.654E-04 0.08 15.4 T 10 -146.1320311 -0.735031E-08 0.525E-04 0.08 19.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -143.9949591 Eh change -0.1293004E-03 Eh gradient norm : 0.0024677 Eh/α predicted -0.9871188E-04 ( -23.66%) displ. norm : 0.3212070 α lambda -0.1235892E-03 maximum displ.: 0.1514265 α in ANC's #8, #3, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -146.1322401 -0.146132E+03 0.557E-02 0.07 0.0 T 2 -146.1286353 0.360474E-02 0.244E-01 0.15 1.0 T 3 -146.1321505 -0.351521E-02 0.624E-02 0.07 1.0 T 4 -146.1322931 -0.142517E-03 0.312E-02 0.08 1.0 T 5 -146.1320617 0.231337E-03 0.528E-02 0.07 1.0 T 6 -146.1323241 -0.262411E-03 0.997E-03 0.08 1.0 T 7 -146.1323319 -0.781060E-05 0.182E-03 0.08 5.6 T 8 -146.1323313 0.637033E-06 0.311E-03 0.08 3.2 T 9 -146.1323321 -0.837645E-06 0.930E-04 0.08 10.9 T 10 -146.1323322 -0.488014E-07 0.435E-04 0.08 23.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -143.9950562 Eh change -0.9711252E-04 Eh gradient norm : 0.0024480 Eh/α predicted -0.6816996E-04 ( -29.80%) displ. norm : 0.2999583 α lambda -0.1120263E-03 maximum displ.: 0.1438930 α in ANC's #8, #3, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -146.1327904 -0.146133E+03 0.554E-02 0.07 0.0 T 2 -146.1291785 0.361186E-02 0.245E-01 0.15 1.0 T 3 -146.1325845 -0.340600E-02 0.716E-02 0.06 1.0 T 4 -146.1328427 -0.258234E-03 0.281E-02 0.08 1.0 T 5 -146.1327106 0.132153E-03 0.422E-02 0.07 1.0 T 6 -146.1328724 -0.161822E-03 0.833E-03 0.08 1.2 T 7 -146.1328775 -0.514917E-05 0.201E-03 0.08 5.0 T 8 -146.1328778 -0.218820E-06 0.111E-03 0.08 9.1 T 9 -146.1328777 0.992719E-07 0.117E-03 0.08 8.7 T 10 -146.1328778 -0.101532E-06 0.307E-04 0.08 32.9 T 11 -146.1328778 -0.496325E-08 0.128E-04 0.08 78.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.049 sec * total energy : -143.9951427 Eh change -0.8651106E-04 Eh gradient norm : 0.0020718 Eh/α predicted -0.6105347E-04 ( -29.43%) displ. norm : 0.2747656 α lambda -0.9057450E-04 maximum displ.: 0.1322043 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -146.1331262 -0.146133E+03 0.465E-02 0.07 0.0 T 2 -146.1304272 0.269895E-02 0.207E-01 0.13 1.0 T 3 -146.1328491 -0.242193E-02 0.725E-02 0.06 1.0 T 4 -146.1331627 -0.313596E-03 0.237E-02 0.08 1.0 T 5 -146.1331339 0.288790E-04 0.228E-02 0.07 1.0 T 6 -146.1331789 -0.450206E-04 0.392E-03 0.08 2.6 T 7 -146.1331776 0.130000E-05 0.466E-03 0.08 2.2 T 8 -146.1331795 -0.191121E-05 0.122E-03 0.07 8.3 T 9 -146.1331795 -0.458774E-07 0.704E-04 0.08 14.3 T 10 -146.1331795 -0.684156E-08 0.518E-04 0.08 19.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.048 sec * total energy : -143.9952127 Eh change -0.7001460E-04 Eh gradient norm : 0.0019189 Eh/α predicted -0.4870785E-04 ( -30.43%) displ. norm : 0.3954194 α lambda -0.7943156E-04 maximum displ.: 0.1913573 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -146.1333196 -0.146133E+03 0.560E-02 0.07 0.0 T 2 -146.1309969 0.232274E-02 0.192E-01 0.12 1.0 T 3 -146.1324642 -0.146735E-02 0.114E-01 0.05 1.0 T 4 -146.1333220 -0.857770E-03 0.394E-02 0.08 1.0 T 5 -146.1333423 -0.203451E-04 0.187E-02 0.07 1.0 T 6 -146.1333647 -0.224129E-04 0.440E-03 0.07 2.3 T 7 -146.1333646 0.161673E-06 0.265E-03 0.07 3.8 T 8 -146.1333650 -0.396650E-06 0.120E-03 0.07 8.4 T 9 -146.1333648 0.189446E-06 0.172E-03 0.07 5.9 T 10 -146.1333650 -0.229355E-06 0.271E-04 0.07 37.2 T 11 -146.1333650 0.715715E-09 0.208E-04 0.07 48.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -143.9952948 Eh change -0.8215613E-04 Eh gradient norm : 0.0023319 Eh/α predicted -0.4247909E-04 ( -48.29%) displ. norm : 0.1835379 α lambda -0.5762549E-04 maximum displ.: 0.0896997 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -146.1332666 -0.146133E+03 0.237E-02 0.07 0.0 T 2 -146.1332194 0.472024E-04 0.378E-02 0.07 1.0 T 3 -146.1330433 0.176070E-03 0.548E-02 0.09 1.0 T 4 -146.1331770 -0.133724E-03 0.363E-02 0.07 1.0 T 5 -146.1332668 -0.897381E-04 0.125E-02 0.07 1.0 T 6 -146.1332672 -0.380650E-06 0.409E-03 0.07 2.5 T 7 -146.1332683 -0.118404E-05 0.194E-03 0.07 5.2 T 8 -146.1332686 -0.266598E-06 0.106E-03 0.07 9.5 T 9 -146.1332687 -0.703797E-07 0.561E-04 0.07 18.0 T 10 -146.1332687 -0.877208E-09 0.489E-04 0.07 20.6 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -143.9953450 Eh change -0.5011406E-04 Eh gradient norm : 0.0020606 Eh/α predicted -0.2978507E-04 ( -40.57%) displ. norm : 0.3421799 α lambda -0.1117464E-03 maximum displ.: 0.1632289 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -146.1331705 -0.146133E+03 0.477E-02 0.08 0.0 T 2 -146.1309955 0.217499E-02 0.178E-01 0.04 1.0 T 3 -146.1326778 -0.168222E-02 0.815E-02 0.09 1.0 T 4 -146.1331007 -0.422940E-03 0.414E-02 0.07 1.0 T 5 -146.1331766 -0.758543E-04 0.162E-02 0.08 1.0 T 6 -146.1331934 -0.168166E-04 0.778E-03 0.07 1.3 T 7 -146.1331926 0.812506E-06 0.435E-03 0.07 2.3 T 8 -146.1331939 -0.135938E-05 0.167E-03 0.07 6.0 T 9 -146.1331939 0.603081E-07 0.171E-03 0.07 5.9 T 10 -146.1331940 -0.178596E-06 0.857E-04 0.07 11.8 T 11 -146.1331941 -0.782628E-07 0.113E-04 0.07 89.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.049 sec * total energy : -143.9954264 Eh change -0.8139524E-04 Eh gradient norm : 0.0017426 Eh/α predicted -0.6241655E-04 ( -23.32%) displ. norm : 0.4272378 α lambda -0.6051795E-04 maximum displ.: 0.2135816 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -146.1318550 -0.146132E+03 0.629E-02 0.08 0.0 T 2 -146.1129908 0.188642E-01 0.481E-01 0.01 1.0 T 3 -146.1316999 -0.187091E-01 0.666E-02 0.09 1.0 T 4 -146.1319499 -0.249960E-03 0.387E-02 0.08 1.0 T 5 -146.1319288 0.210170E-04 0.229E-02 0.08 1.0 T 6 -146.1319615 -0.326200E-04 0.693E-03 0.08 1.5 T 7 -146.1319573 0.412093E-05 0.723E-03 0.07 1.4 T 8 -146.1319618 -0.450605E-05 0.101E-03 0.08 10.0 T 9 -146.1319615 0.300317E-06 0.182E-03 0.08 5.5 T 10 -146.1319618 -0.252648E-06 0.802E-04 0.08 12.6 T 11 -146.1319619 -0.625091E-07 0.234E-04 0.08 43.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.049 sec * total energy : -143.9954792 Eh change -0.5279684E-04 Eh gradient norm : 0.0018430 Eh/α predicted -0.3271680E-04 ( -38.03%) displ. norm : 0.1650609 α lambda -0.3011495E-04 maximum displ.: 0.0881362 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -146.1331846 -0.146133E+03 0.193E-02 0.08 0.0 T 2 -146.1324227 0.761932E-03 0.947E-02 0.06 1.0 T 3 -146.1331883 -0.765645E-03 0.176E-02 0.07 1.0 T 4 -146.1331917 -0.333341E-05 0.128E-02 0.08 1.0 T 5 -146.1331573 0.343444E-04 0.201E-02 0.08 1.0 T 6 -146.1331908 -0.334866E-04 0.462E-03 0.08 2.2 T 7 -146.1331915 -0.709624E-06 0.264E-03 0.08 3.8 T 8 -146.1331922 -0.705918E-06 0.430E-04 0.08 23.5 T 9 -146.1331922 -0.498059E-08 0.303E-04 0.08 33.3 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.048 sec * total energy : -143.9955149 Eh change -0.3575425E-04 Eh gradient norm : 0.0015577 Eh/α predicted -0.1524101E-04 ( -57.37%) displ. norm : 0.2499885 α lambda -0.5497056E-04 maximum displ.: 0.1341589 α in ANC's #1, #3, #4, ... * RMSD in coord.: 0.4407758 α energy gain -0.2157947E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0004077209350442E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010141 0.010196 0.010375 0.010435 0.010572 0.010724 0.010815 0.010900 0.011033 0.011360 0.011426 Highest eigenvalues 2.161996 2.186464 2.247407 2.249073 2.298228 2.387178 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -146.1338260 -0.146134E+03 0.364E-02 0.09 0.0 T 2 -146.1176606 0.161654E-01 0.420E-01 0.01 1.0 T 3 -146.1334145 -0.157539E-01 0.688E-02 0.06 1.0 T 4 -146.1338979 -0.483394E-03 0.215E-02 0.08 1.0 T 5 -146.1337330 0.164869E-03 0.431E-02 0.09 1.0 T 6 -146.1338991 -0.166026E-03 0.145E-02 0.08 1.0 T 7 -146.1339146 -0.155572E-04 0.187E-03 0.08 5.4 T 8 -146.1339148 -0.191052E-06 0.115E-03 0.08 8.8 T 9 -146.1339149 -0.417968E-07 0.803E-04 0.08 12.6 T 10 -146.1339148 0.263560E-07 0.844E-04 0.08 12.0 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -143.9955701 Eh change -0.5522273E-04 Eh gradient norm : 0.0017846 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0476113 α lambda -0.1612487E-04 maximum displ.: 0.0268901 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -146.1326957 -0.146133E+03 0.146E-02 0.07 0.0 T 2 -146.1319582 0.737508E-03 0.997E-02 0.10 1.0 T 3 -146.1327030 -0.744833E-03 0.866E-03 0.08 1.2 T 4 -146.1327057 -0.265193E-05 0.745E-03 0.08 1.4 T 5 -146.1327048 0.881221E-06 0.478E-03 0.08 2.1 T 6 -146.1327059 -0.115041E-05 0.134E-03 0.08 7.6 T 7 -146.1327057 0.194126E-06 0.153E-03 0.08 6.6 T 8 -146.1327059 -0.190313E-06 0.538E-04 0.08 18.8 T 9 -146.1327059 -0.251571E-07 0.283E-04 0.08 35.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.049 sec * total energy : -143.9955898 Eh change -0.1970583E-04 Eh gradient norm : 0.0008363 Eh/α predicted -0.8412735E-05 ( -57.31%) displ. norm : 0.1381675 α lambda -0.3199909E-04 maximum displ.: 0.0745695 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -146.1313870 -0.146131E+03 0.272E-02 0.08 0.0 T 2 -146.1310870 0.300086E-03 0.773E-02 0.09 1.0 T 3 -146.1309630 0.123914E-03 0.722E-02 0.06 1.0 T 4 -146.1313719 -0.408803E-03 0.191E-02 0.08 1.0 T 5 -146.1313751 -0.325078E-05 0.172E-02 0.08 1.0 T 6 -146.1313912 -0.160598E-04 0.491E-03 0.08 2.1 T 7 -146.1313927 -0.154524E-05 0.735E-04 0.08 13.7 T 8 -146.1313925 0.190962E-06 0.158E-03 0.08 6.4 T 9 -146.1313928 -0.233581E-06 0.204E-04 0.08 49.6 T 10 -146.1313928 0.211173E-10 0.935E-05 0.08 108.0 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -143.9956172 Eh change -0.2735807E-04 Eh gradient norm : 0.0022020 Eh/α predicted -0.1613629E-04 ( -41.02%) displ. norm : 0.1474379 α lambda -0.4749586E-04 maximum displ.: 0.0797179 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -146.1311556 -0.146131E+03 0.289E-02 0.08 0.0 T 2 -146.1309096 0.245970E-03 0.728E-02 0.09 1.0 T 3 -146.1307413 0.168374E-03 0.722E-02 0.06 1.0 T 4 -146.1311128 -0.371564E-03 0.295E-02 0.08 1.0 T 5 -146.1311341 -0.213070E-04 0.201E-02 0.08 1.0 T 6 -146.1311613 -0.271372E-04 0.250E-03 0.08 4.0 T 7 -146.1311607 0.524235E-06 0.292E-03 0.08 3.5 T 8 -146.1311614 -0.650687E-06 0.861E-04 0.08 11.7 T 9 -146.1311613 0.467127E-07 0.683E-04 0.08 14.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -143.9956288 Eh change -0.1159181E-04 Eh gradient norm : 0.0033960 Eh/α predicted -0.2426658E-04 ( 109.34%) displ. norm : 0.0415471 α lambda -0.3235515E-04 maximum displ.: 0.0230128 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -146.1321914 -0.146132E+03 0.178E-02 0.07 0.0 T 2 -146.1315961 0.595328E-03 0.954E-02 0.10 1.0 T 3 -146.1321288 -0.532721E-03 0.332E-02 0.07 1.0 T 4 -146.1321992 -0.703570E-04 0.565E-03 0.08 1.8 T 5 -146.1321972 0.198289E-05 0.828E-03 0.07 1.2 T 6 -146.1321986 -0.144369E-05 0.411E-03 0.08 2.5 T 7 -146.1321999 -0.122244E-05 0.179E-03 0.08 5.6 T 8 -146.1322002 -0.307287E-06 0.337E-04 0.08 29.9 T 9 -146.1322002 0.578245E-08 0.354E-04 0.08 28.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.049 sec * total energy : -143.9956531 Eh change -0.2428998E-04 Eh gradient norm : 0.0021141 Eh/α predicted -0.1620592E-04 ( -33.28%) displ. norm : 0.1081913 α lambda -0.3645572E-04 maximum displ.: 0.0627148 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -146.1332297 -0.146133E+03 0.200E-02 0.07 0.0 T 2 -146.1327470 0.482709E-03 0.884E-02 0.09 1.0 T 3 -146.1331170 -0.369986E-03 0.385E-02 0.07 1.0 T 4 -146.1332271 -0.110058E-03 0.127E-02 0.08 1.0 T 5 -146.1332363 -0.920869E-05 0.717E-03 0.08 1.4 T 6 -146.1332368 -0.479372E-06 0.279E-03 0.08 3.6 T 7 -146.1332368 -0.234346E-08 0.175E-03 0.08 5.8 T 8 -146.1332370 -0.223446E-06 0.713E-04 0.08 14.2 T 9 -146.1332370 -0.211059E-07 0.455E-04 0.08 22.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.049 sec * total energy : -143.9956811 Eh change -0.2807016E-04 Eh gradient norm : 0.0015510 Eh/α predicted -0.1844151E-04 ( -34.30%) displ. norm : 0.2600112 α lambda -0.3809502E-04 maximum displ.: 0.1512380 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -146.1342878 -0.146134E+03 0.340E-02 0.07 0.0 T 2 -146.1339846 0.303249E-03 0.825E-02 0.09 1.0 T 3 -146.1336981 0.286431E-03 0.845E-02 0.06 1.0 T 4 -146.1341073 -0.409124E-03 0.465E-02 0.09 1.0 T 5 -146.1342738 -0.166513E-03 0.207E-02 0.08 1.0 T 6 -146.1342926 -0.188642E-04 0.690E-03 0.08 1.5 T 7 -146.1342941 -0.149970E-05 0.316E-03 0.08 3.2 T 8 -146.1342949 -0.773143E-06 0.600E-04 0.08 16.8 T 9 -146.1342949 0.293621E-07 0.664E-04 0.08 15.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.049 sec * total energy : -143.9957231 Eh change -0.4194829E-04 Eh gradient norm : 0.0022782 Eh/α predicted -0.1962110E-04 ( -53.23%) displ. norm : 0.1723576 α lambda -0.3225532E-04 maximum displ.: 0.1015169 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -146.1342808 -0.146134E+03 0.200E-02 0.08 0.0 T 2 -146.1342681 0.126863E-04 0.238E-02 0.07 1.0 T 3 -146.1341531 0.114985E-03 0.415E-02 0.09 1.0 T 4 -146.1342458 -0.926402E-04 0.272E-02 0.07 1.0 T 5 -146.1342381 0.768902E-05 0.223E-02 0.08 1.0 T 6 -146.1342819 -0.438039E-04 0.187E-03 0.08 5.4 T 7 -146.1342818 0.709447E-07 0.141E-03 0.08 7.2 T 8 -146.1342820 -0.137939E-06 0.579E-04 0.08 17.5 T 9 -146.1342820 -0.439667E-08 0.408E-04 0.08 24.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.049 sec * total energy : -143.9957519 Eh change -0.2883693E-04 Eh gradient norm : 0.0020130 Eh/α predicted -0.1660787E-04 ( -42.41%) displ. norm : 0.2493253 α lambda -0.4577588E-04 maximum displ.: 0.1479145 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -146.1337586 -0.146134E+03 0.290E-02 0.08 0.0 T 2 -146.1329609 0.797694E-03 0.101E-01 0.06 1.0 T 3 -146.1336324 -0.671498E-03 0.524E-02 0.09 1.0 T 4 -146.1337656 -0.133248E-03 0.196E-02 0.08 1.0 T 5 -146.1337009 0.647865E-04 0.277E-02 0.08 1.0 T 6 -146.1337664 -0.655102E-04 0.254E-03 0.08 4.0 T 7 -146.1337668 -0.411461E-06 0.916E-04 0.08 11.0 T 8 -146.1337668 -0.305265E-07 0.569E-04 0.08 17.8 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.049 sec * total energy : -143.9957905 Eh change -0.3857598E-04 Eh gradient norm : 0.0013212 Eh/α predicted -0.2431469E-04 ( -36.97%) displ. norm : 0.4045181 α lambda -0.4145893E-04 maximum displ.: 0.2429709 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -146.1327529 -0.146133E+03 0.431E-02 0.08 0.0 T 2 -146.1314741 0.127886E-02 0.132E-01 0.05 1.0 T 3 -146.1323327 -0.858638E-03 0.870E-02 0.09 1.0 T 4 -146.1327638 -0.431100E-03 0.299E-02 0.08 1.0 T 5 -146.1326883 0.755301E-04 0.334E-02 0.08 1.0 T 6 -146.1327628 -0.745401E-04 0.624E-03 0.08 1.6 T 7 -146.1327664 -0.356487E-05 0.166E-03 0.08 6.1 T 8 -146.1327665 -0.165837E-06 0.774E-04 0.08 13.1 T 9 -146.1327664 0.866696E-07 0.102E-03 0.08 9.9 T 10 -146.1327665 -0.754195E-07 0.573E-04 0.08 17.6 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -143.9958363 Eh change -0.4579258E-04 Eh gradient norm : 0.0015084 Eh/α predicted -0.2224091E-04 ( -51.43%) displ. norm : 0.2384796 α lambda -0.2400809E-04 maximum displ.: 0.1474315 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -146.1328146 -0.146133E+03 0.218E-02 0.08 0.0 T 2 -146.1328082 0.649560E-05 0.243E-02 0.07 1.0 T 3 -146.1327396 0.685864E-04 0.333E-02 0.08 1.0 T 4 -146.1326794 0.601670E-04 0.461E-02 0.07 1.0 T 5 -146.1328012 -0.121848E-03 0.155E-02 0.08 1.0 T 6 -146.1328139 -0.126096E-04 0.451E-03 0.08 2.2 T 7 -146.1328158 -0.189984E-05 0.653E-04 0.08 15.5 T 8 -146.1328158 -0.146624E-07 0.485E-04 0.08 20.8 T 9 -146.1328158 -0.264149E-08 0.283E-04 0.08 35.7 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -143.9958683 Eh change -0.3202249E-04 Eh gradient norm : 0.0013051 Eh/α predicted -0.1230806E-04 ( -61.56%) displ. norm : 0.2616444 α lambda -0.3313011E-04 maximum displ.: 0.1624372 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -146.1331989 -0.146133E+03 0.247E-02 0.07 0.0 T 2 -146.1327734 0.425456E-03 0.801E-02 0.09 1.0 T 3 -146.1331052 -0.331836E-03 0.369E-02 0.07 1.0 T 4 -146.1331238 -0.185257E-04 0.321E-02 0.08 1.0 T 5 -146.1332005 -0.767911E-04 0.899E-03 0.07 1.1 T 6 -146.1332036 -0.300292E-05 0.498E-03 0.08 2.0 T 7 -146.1332050 -0.148246E-05 0.125E-03 0.08 8.1 T 8 -146.1332052 -0.122605E-06 0.465E-04 0.08 21.7 T 9 -146.1332052 -0.623734E-08 0.207E-04 0.08 48.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.049 sec * total energy : -143.9959089 Eh change -0.4057804E-04 Eh gradient norm : 0.0007773 Eh/α predicted -0.1707042E-04 ( -57.93%) displ. norm : 0.2748735 α lambda -0.2902271E-04 maximum displ.: 0.1711202 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -146.1332479 -0.146133E+03 0.256E-02 0.08 0.0 T 2 -146.1331533 0.946342E-04 0.443E-02 0.08 1.0 T 3 -146.1329189 0.234423E-03 0.653E-02 0.06 1.0 T 4 -146.1331439 -0.225075E-03 0.406E-02 0.08 1.0 T 5 -146.1332284 -0.844888E-04 0.167E-02 0.08 1.0 T 6 -146.1332501 -0.216671E-04 0.211E-03 0.08 4.8 T 7 -146.1332496 0.446764E-06 0.254E-03 0.08 4.0 T 8 -146.1332502 -0.544936E-06 0.107E-03 0.08 9.5 T 9 -146.1332503 -0.101740E-06 0.213E-04 0.08 47.5 T 10 -146.1332503 0.880351E-08 0.338E-04 0.08 29.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -143.9959416 Eh change -0.3271431E-04 Eh gradient norm : 0.0008566 Eh/α predicted -0.1499992E-04 ( -54.15%) displ. norm : 0.2315002 α lambda -0.2020001E-04 maximum displ.: 0.1451285 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -146.1334671 -0.146133E+03 0.258E-02 0.07 0.0 T 2 -146.1324405 0.102660E-02 0.121E-01 0.11 1.0 T 3 -146.1334459 -0.100540E-02 0.240E-02 0.07 1.0 T 4 -146.1334105 0.353947E-04 0.294E-02 0.08 1.0 T 5 -146.1334800 -0.695280E-04 0.583E-03 0.07 1.7 T 6 -146.1334818 -0.172197E-05 0.276E-03 0.08 3.7 T 7 -146.1334820 -0.252993E-06 0.182E-03 0.08 5.5 T 8 -146.1334823 -0.275813E-06 0.482E-04 0.08 21.0 T 9 -146.1334823 -0.488902E-08 0.163E-04 0.08 62.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -143.9959651 Eh change -0.2346099E-04 Eh gradient norm : 0.0009384 Eh/α predicted -0.1034537E-04 ( -55.90%) displ. norm : 0.2113397 α lambda -0.1819976E-04 maximum displ.: 0.1332414 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -146.1335567 -0.146134E+03 0.206E-02 0.07 0.0 T 2 -146.1331958 0.360884E-03 0.735E-02 0.09 1.0 T 3 -146.1334805 -0.284693E-03 0.323E-02 0.07 1.0 T 4 -146.1333845 0.960823E-04 0.429E-02 0.09 1.0 T 5 -146.1335458 -0.161332E-03 0.130E-02 0.08 1.0 T 6 -146.1335608 -0.150343E-04 0.278E-03 0.08 3.6 T 7 -146.1335615 -0.720529E-06 0.570E-04 0.08 17.7 T 8 -146.1335614 0.117916E-06 0.114E-03 0.08 8.9 T 9 -146.1335615 -0.127714E-06 0.117E-04 0.08 86.3 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -143.9959891 Eh change -0.2403735E-04 Eh gradient norm : 0.0007282 Eh/α predicted -0.9282682E-05 ( -61.38%) displ. norm : 0.2859698 α lambda -0.2679142E-04 maximum displ.: 0.1797781 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -146.1334146 -0.146133E+03 0.284E-02 0.07 0.0 T 2 -146.1325192 0.895350E-03 0.116E-01 0.10 1.0 T 3 -146.1332892 -0.770025E-03 0.421E-02 0.07 1.0 T 4 -146.1331711 0.118111E-03 0.504E-02 0.09 1.0 T 5 -146.1334248 -0.253676E-03 0.756E-03 0.08 1.3 T 6 -146.1334273 -0.254666E-05 0.295E-03 0.08 3.4 T 7 -146.1334274 -0.926072E-07 0.860E-04 0.08 11.7 T 8 -146.1334273 0.145872E-06 0.129E-03 0.08 7.8 T 9 -146.1334274 -0.155545E-06 0.148E-04 0.08 68.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -143.9960249 Eh change -0.3574883E-04 Eh gradient norm : 0.0006096 Eh/α predicted -0.1388281E-04 ( -61.17%) displ. norm : 0.4499447 α lambda -0.4051916E-04 maximum displ.: 0.2829035 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -146.1330287 -0.146133E+03 0.428E-02 0.07 0.0 T 2 -146.1312627 0.176594E-02 0.166E-01 0.12 1.0 T 3 -146.1327486 -0.148589E-02 0.630E-02 0.06 1.0 T 4 -146.1325008 0.247777E-03 0.750E-02 0.10 1.0 T 5 -146.1330486 -0.547735E-03 0.136E-02 0.08 1.0 T 6 -146.1330570 -0.847483E-05 0.603E-03 0.08 1.7 T 7 -146.1330584 -0.138892E-05 0.188E-03 0.08 5.4 T 8 -146.1330583 0.100120E-06 0.158E-03 0.08 6.4 T 9 -146.1330585 -0.203750E-06 0.308E-04 0.08 32.8 T 10 -146.1330584 0.981908E-07 0.108E-03 0.08 9.3 T 11 -146.1330585 -0.106758E-06 0.963E-05 0.08 104.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.048 sec * total energy : -143.9960767 Eh change -0.5187561E-04 Eh gradient norm : 0.0008447 Eh/α predicted -0.2208511E-04 ( -57.43%) displ. norm : 0.5945617 α lambda -0.4606416E-04 maximum displ.: 0.3750371 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -146.1324506 -0.146132E+03 0.527E-02 0.07 0.0 T 2 -146.1301380 0.231266E-02 0.193E-01 0.12 1.0 T 3 -146.1319960 -0.185806E-02 0.795E-02 0.06 1.0 T 4 -146.1316041 0.391948E-03 0.944E-02 0.10 1.0 T 5 -146.1324735 -0.869417E-03 0.201E-02 0.08 1.0 T 6 -146.1324897 -0.162610E-04 0.867E-03 0.08 1.2 T 7 -146.1324931 -0.331013E-05 0.346E-03 0.08 2.9 T 8 -146.1324936 -0.536044E-06 0.154E-03 0.08 6.6 T 9 -146.1324938 -0.163693E-06 0.308E-04 0.07 32.8 T 10 -146.1324936 0.161941E-06 0.136E-03 0.08 7.4 T 11 -146.1324938 -0.164755E-06 0.153E-04 0.07 66.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.049 sec * total energy : -143.9961323 Eh change -0.5555389E-04 Eh gradient norm : 0.0012539 Eh/α predicted -0.2665308E-04 ( -52.02%) displ. norm : 0.6180597 α lambda -0.4035524E-04 maximum displ.: 0.3916588 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -146.1321249 -0.146132E+03 0.484E-02 0.07 0.0 T 2 -146.1310650 0.105990E-02 0.135E-01 0.10 1.0 T 3 -146.1312701 -0.205139E-03 0.103E-01 0.06 1.0 T 4 -146.1310935 0.176657E-03 0.102E-01 0.10 1.0 T 5 -146.1319820 -0.888518E-03 0.437E-02 0.09 1.0 T 6 -146.1321284 -0.146445E-03 0.136E-02 0.08 1.0 T 7 -146.1321425 -0.141020E-04 0.296E-03 0.08 3.4 T 8 -146.1321427 -0.108365E-06 0.218E-03 0.08 4.6 T 9 -146.1321430 -0.334326E-06 0.687E-04 0.08 14.7 T 10 -146.1321430 -0.276983E-07 0.201E-04 0.07 50.1 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.049 sec * total energy : -143.9961788 Eh change -0.4649409E-04 Eh gradient norm : 0.0013810 Eh/α predicted -0.2360477E-04 ( -49.23%) displ. norm : 0.4950623 α lambda -0.2934882E-04 maximum displ.: 0.3160783 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -146.1325792 -0.146133E+03 0.338E-02 0.08 0.0 T 2 -146.1325720 0.719929E-05 0.340E-02 0.08 1.0 T 3 -146.1324196 0.152331E-03 0.548E-02 0.07 1.0 T 4 -146.1314947 0.924940E-03 0.109E-01 0.11 1.0 T 5 -146.1324549 -0.960241E-03 0.368E-02 0.08 1.0 T 6 -146.1325818 -0.126820E-03 0.262E-03 0.08 3.9 T 7 -146.1325819 -0.186159E-06 0.841E-04 0.08 12.0 T 8 -146.1325820 -0.808370E-08 0.677E-04 0.08 14.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962095 Eh change -0.3071824E-04 Eh gradient norm : 0.0011737 Eh/α predicted -0.1627440E-04 ( -47.02%) displ. norm : 0.2977682 α lambda -0.1686329E-04 maximum displ.: 0.1927106 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -146.1331399 -0.146133E+03 0.219E-02 0.08 0.0 T 2 -146.1318888 0.125114E-02 0.120E-01 0.05 1.0 T 3 -146.1331432 -0.125441E-02 0.171E-02 0.07 1.0 T 4 -146.1331229 0.203426E-04 0.238E-02 0.08 1.0 T 5 -146.1330580 0.648224E-04 0.306E-02 0.08 1.0 T 6 -146.1331498 -0.917620E-04 0.392E-03 0.08 2.6 T 7 -146.1331501 -0.329142E-06 0.242E-03 0.08 4.2 T 8 -146.1331507 -0.591380E-06 0.645E-04 0.08 15.7 T 9 -146.1331508 -0.311737E-07 0.252E-04 0.08 40.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962262 Eh change -0.1665548E-04 Eh gradient norm : 0.0007613 Eh/α predicted -0.8765855E-05 ( -47.37%) displ. norm : 0.1380032 α lambda -0.7917516E-05 maximum displ.: 0.0903221 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -146.1332076 -0.146133E+03 0.159E-02 0.08 0.0 T 2 -146.1315940 0.161359E-02 0.139E-01 0.05 1.0 T 3 -146.1332190 -0.162502E-02 0.110E-02 0.08 1.0 T 4 -146.1332162 0.284208E-05 0.108E-02 0.08 1.0 T 5 -146.1331980 0.181523E-04 0.156E-02 0.08 1.0 T 6 -146.1332196 -0.215778E-04 0.287E-03 0.08 3.5 T 7 -146.1332190 0.613845E-06 0.322E-03 0.08 3.1 T 8 -146.1332201 -0.112313E-05 0.334E-04 0.08 30.3 T 9 -146.1332201 0.598482E-08 0.389E-04 0.08 26.0 T 10 -146.1332201 -0.138821E-07 0.102E-04 0.08 98.7 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962336 Eh change -0.7404854E-05 Eh gradient norm : 0.0004759 Eh/α predicted -0.3996837E-05 ( -46.02%) displ. norm : 0.1349871 α lambda 0.3765858E-05 maximum displ.: 0.0882531 α in ANC's #1, #3, #2, ... * RMSD in coord.: 0.5381235 α energy gain -0.7186565E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9992728077086639E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010124 0.010186 0.010354 0.010405 0.010566 0.010730 0.010796 0.010908 0.011004 0.011349 0.011419 Highest eigenvalues 2.160553 2.188836 2.248500 2.249324 2.298570 2.388967 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -146.1332078 -0.146133E+03 0.157E-02 0.08 0.0 T 2 -146.1316853 0.152248E-02 0.135E-01 0.05 1.0 T 3 -146.1332189 -0.153358E-02 0.109E-02 0.08 1.0 T 4 -146.1332163 0.251951E-05 0.105E-02 0.08 1.0 T 5 -146.1331983 0.180052E-04 0.154E-02 0.08 1.0 T 6 -146.1332193 -0.209604E-04 0.292E-03 0.08 3.5 T 7 -146.1332188 0.518705E-06 0.316E-03 0.08 3.2 T 8 -146.1332199 -0.108353E-05 0.296E-04 0.08 34.2 T 9 -146.1332199 0.820100E-08 0.379E-04 0.08 26.6 T 10 -146.1332199 -0.131067E-07 0.983E-05 0.08 102.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962319 Eh change 0.1628979E-05 Eh gradient norm : 0.0010767 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0231072 α lambda -0.9020609E-05 maximum displ.: 0.0078274 α in ANC's #3, #13, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -146.1330442 -0.146133E+03 0.104E-02 0.08 0.0 T 2 -146.1329493 0.949499E-04 0.361E-02 0.09 1.0 T 3 -146.1330311 -0.817604E-04 0.155E-02 0.07 1.0 T 4 -146.1330452 -0.141042E-04 0.887E-03 0.08 1.1 T 5 -146.1330425 0.266743E-05 0.712E-03 0.08 1.4 T 6 -146.1330454 -0.294313E-05 0.856E-04 0.08 11.8 T 7 -146.1330453 0.109602E-06 0.132E-03 0.08 7.6 T 8 -146.1330455 -0.169706E-06 0.225E-04 0.08 44.9 T 9 -146.1330455 0.549312E-08 0.260E-04 0.08 38.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962339 Eh change -0.1939079E-05 Eh gradient norm : 0.0011072 Eh/α predicted -0.4539141E-05 ( 134.09%) displ. norm : 0.0228724 α lambda -0.7062116E-05 maximum displ.: 0.0079267 α in ANC's #3, #7, #21, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -146.1329549 -0.146133E+03 0.142E-02 0.08 0.0 T 2 -146.1329107 0.442731E-04 0.371E-02 0.08 1.0 T 3 -146.1328493 0.613475E-04 0.368E-02 0.07 1.0 T 4 -146.1329537 -0.104382E-03 0.797E-03 0.08 1.3 T 5 -146.1329541 -0.420241E-06 0.849E-03 0.08 1.2 T 6 -146.1329563 -0.218108E-05 0.554E-04 0.08 18.2 T 7 -146.1329563 -0.144024E-08 0.531E-04 0.08 19.0 T 8 -146.1329563 -0.298621E-08 0.240E-04 0.08 42.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962342 Eh change -0.3496443E-06 Eh gradient norm : 0.0014176 Eh/α predicted -0.3532198E-05 ( 910.23%) displ. norm : 0.0254476 α lambda -0.1085689E-04 maximum displ.: 0.0095545 α in ANC's #3, #7, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -146.1329462 -0.146133E+03 0.116E-02 0.08 0.0 T 2 -146.1329291 0.171268E-04 0.227E-02 0.07 1.0 T 3 -146.1328950 0.341038E-04 0.262E-02 0.08 1.0 T 4 -146.1329397 -0.447500E-04 0.119E-02 0.08 1.0 T 5 -146.1329458 -0.600288E-05 0.691E-03 0.08 1.5 T 6 -146.1329467 -0.990185E-06 0.763E-04 0.08 13.2 T 7 -146.1329468 -0.177496E-07 0.362E-04 0.08 27.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962394 Eh change -0.5157680E-05 Eh gradient norm : 0.0008685 Eh/α predicted -0.5433210E-05 ( 5.34%) displ. norm : 0.0338405 α lambda 0.6717128E-06 maximum displ.: 0.0167549 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -146.1329598 -0.146133E+03 0.667E-03 0.08 0.0 T 2 -146.1329476 0.121287E-04 0.173E-02 0.08 1.0 T 3 -146.1329379 0.972463E-05 0.168E-02 0.07 1.0 T 4 -146.1329594 -0.214281E-04 0.451E-03 0.08 2.2 T 5 -146.1329588 0.571009E-06 0.446E-03 0.08 2.3 T 6 -146.1329600 -0.123977E-05 0.477E-04 0.08 21.2 T 7 -146.1329600 -0.190764E-08 0.381E-04 0.08 26.5 T 8 -146.1329600 -0.996863E-09 0.240E-04 0.08 42.1 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962407 Eh change -0.1365074E-05 Eh gradient norm : 0.0011569 Eh/α predicted 0.3337290E-06 (-124.45%) displ. norm : 0.0334668 α lambda -0.5872222E-05 maximum displ.: 0.0168960 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -146.1330288 -0.146133E+03 0.560E-03 0.08 0.0 T 2 -146.1330286 0.298834E-06 0.481E-03 0.08 2.1 T 3 -146.1330175 0.110906E-04 0.134E-02 0.08 1.0 T 4 -146.1330167 0.791107E-06 0.125E-02 0.08 1.0 T 5 -146.1330288 -0.121756E-04 0.210E-03 0.08 4.8 T 6 -146.1330289 -0.239556E-07 0.712E-04 0.08 14.2 T 7 -146.1330289 -0.137608E-07 0.499E-04 0.08 20.3 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962466 Eh change -0.5852686E-05 Eh gradient norm : 0.0004745 Eh/α predicted -0.2937868E-05 ( -49.80%) displ. norm : 0.0541053 α lambda -0.3204194E-05 maximum displ.: 0.0285422 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -146.1330546 -0.146133E+03 0.692E-03 0.08 0.0 T 2 -146.1330264 0.282007E-04 0.194E-02 0.07 1.0 T 3 -146.1330475 -0.210350E-04 0.111E-02 0.08 1.0 T 4 -146.1330549 -0.738401E-05 0.551E-03 0.08 1.8 T 5 -146.1330546 0.292731E-06 0.363E-03 0.08 2.8 T 6 -146.1330550 -0.405717E-06 0.810E-04 0.08 12.5 T 7 -146.1330550 -0.114410E-07 0.344E-04 0.08 29.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.049 sec * total energy : -143.9962502 Eh change -0.3625939E-05 Eh gradient norm : 0.0003289 Eh/α predicted -0.1605737E-05 ( -55.72%) displ. norm : 0.0688273 α lambda -0.3099171E-05 maximum displ.: 0.0370390 α in ANC's #3, #7, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 49 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0223148 Eh -14.0027 kcal/mol total RMSD : 0.8702289 a0 0.4605 Å total power (kW/mol): -1.1956624 (step) -6.0506 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.683 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.472 sec ( 4.871%) ANC generation ... 0 min, 0.030 sec ( 0.306%) coordinate transformation ... 0 min, 0.004 sec ( 0.037%) single point calculation ... 0 min, 9.112 sec ( 94.102%) optimization log ... 0 min, 0.025 sec ( 0.260%) hessian update ... 0 min, 0.004 sec ( 0.041%) rational function ... 0 min, 0.019 sec ( 0.199%) ================ final structure: ================ 98 xtb: 6.5.1 (b24c23e) N -3.19180781042580 2.91387440893482 4.55219800653031 Mo -4.16707080730503 3.83969314399410 5.97170556085864 N -4.59046367909867 2.62962687726040 7.40677198147402 C -3.65328503492870 2.48241894628028 8.50347915476997 C -2.25456445758430 2.58952346349435 7.89395757188121 N -2.25698791139818 3.71736850869643 6.95374399463016 C -1.25841219877683 3.53319389829612 5.89406372612659 C -1.80800608070990 2.56563217067842 4.84383444688655 C -2.04013978266603 4.97081090377548 7.68800637299619 C -2.57714947801370 6.13890645300051 6.86666501205818 N -3.79874946606603 5.71167020065953 6.21193363814124 H -1.18920965424346 2.63889338610030 3.93770866879308 H -1.73059931298355 1.52665162865642 5.20423702619226 H -1.08908132052210 4.50312830061508 5.41451488543035 H -0.30457226820804 3.17182062073572 6.30114072538565 H -2.76255806845038 6.99845751835173 7.52769382101315 H -1.83066591648986 6.46180173697589 6.12202556568947 H -2.61112695273971 4.91629420862949 8.61983175656399 H -0.97888445271055 5.10989621627219 7.93391633291595 H -3.76396487851135 1.50467324416327 8.99147334745408 H -3.81083248168929 3.25170286778973 9.27587318603429 H -2.05823757241390 1.66898928066245 7.33592342796695 H -1.48049953902862 2.70884114180794 8.66266074668892 C -3.60526620007761 2.48425829390898 3.23649436014227 C -3.96748736364062 0.98804141601185 3.13356621318824 C -5.40043759473842 0.69485421046582 3.62474658795709 C -6.42320605207725 0.93165967880973 2.56479786056110 N -7.14917741648084 2.05887290160831 2.59637482200422 C -8.09330632700970 2.32199546445267 1.65812535349600 N -8.36667368034783 1.54634528594605 0.67356974128409 C -7.67417437446824 0.37996568108721 0.55822106707702 C -7.96215058412886 -0.47546063456826 -0.51127498767013 C -7.26882391214666 -1.65501635083511 -0.65293395037407 C -6.27622745833562 -2.01053243845612 0.26937243534332 C -5.97307732268203 -1.19433876078751 1.32974866887587 C -6.66005315855354 0.02667404424760 1.50435816670677 C -4.52115610719328 6.81944340879881 5.61996490078858 C -3.85274122777061 7.42430612766455 4.37194387839376 C -3.68659450135670 6.40193570197697 3.24888622595803 C -4.96309508614833 6.08699272460853 2.52554387321632 N -6.08376494639816 6.56934302477351 3.00956480954508 C -7.23138575040042 6.22394933856273 2.41699880707362 N -7.38035484400385 5.44204324940306 1.38947650723866 C -6.24755392644516 4.96710954630813 0.81683554957787 C -6.34774249041705 4.15796083759264 -0.33328131016578 C -5.21441785415580 3.67737369523569 -0.92990725924068 C -3.94730860385535 3.98730515346739 -0.41012959922587 C -3.82116211282209 4.77007717574286 0.70542772933037 C -4.96719284727963 5.27464150627203 1.35319290263940 C -5.80786449142113 1.87066640473082 7.55866645357755 C -6.90122902954860 2.66538561960355 8.29024846260418 C -8.24487094148205 1.92164897641143 8.25885815969330 C -8.77932085330327 1.80695590344399 6.86336096826168 N -8.51903968570228 0.68139624085167 6.23058617408903 C -8.96791395282427 0.54466274732384 4.97952319266200 N -9.64894746786922 1.40895879290484 4.28686255533261 C -9.94256519196732 2.58099108027043 4.89817873054279 C -10.69185012689412 3.54809765936645 4.20008465316843 C -10.99923293505592 4.73663012239226 4.80235778624508 C -10.56884480476177 5.00704535784105 6.11169911499340 C -9.84327081171915 4.08501043505956 6.81497538240407 C -9.51255459766310 2.84624518825454 6.22932922646122 H -2.79977909182033 2.68340173006479 2.51298587581695 H -4.47494741400129 3.07811253748305 2.93023357334868 H -3.26614208079078 0.41364947896845 3.73857966166090 H -3.86437599791362 0.66979466195983 2.09626596233709 H -5.46629366827211 -0.34464562893483 3.94813744679520 H -5.60401220327576 1.33384346638442 4.48970345787680 H -8.61603920758595 3.26115944660694 1.75713870037525 H -8.73332928289455 -0.18029194667931 -1.20417295247354 H -7.49095603898057 -2.31471496273390 -1.47708195635500 H -5.74616108592361 -2.94173014806516 0.14262919373437 H -5.20935037136070 -1.48382277595963 2.03218440527284 H -5.51950481539027 6.47212821478801 5.33282894920818 H -4.64077180123298 7.62106982924253 6.36528344797573 H -2.87515584464049 7.83163695444157 4.63461102564844 H -4.48023426703191 8.24447190626156 4.02316509222740 H -2.95401975820715 6.76528344161710 2.52490136466707 H -3.30632027845813 5.45696955157010 3.67557642410156 H -8.13035746761192 6.63607270627399 2.85922020598920 H -7.33103975131745 3.95072247190912 -0.72499491469530 H -5.28892355360865 3.06407724432673 -1.81506754807755 H -3.06728402233782 3.60823293157366 -0.90684054406528 H -2.84290887946035 5.01352612535660 1.08841391583282 H -5.62028264643455 0.93266919767345 8.10021619593946 H -6.19324892885465 1.60623020556979 6.56628963926457 H -6.60885974765918 2.82201457677715 9.33018637202582 H -6.99630482424512 3.64312467362485 7.80191378320358 H -8.09869374921428 0.91192789423415 8.64597668985034 H -8.96437042170726 2.44020862092981 8.89215652315293 H -8.73212387774885 -0.39732118764518 4.49583475629827 H -11.01471190029598 3.31461034532903 3.19728154202737 H -11.57883267489410 5.47767315115379 4.27256012149572 H -10.82343984163747 5.95334993346680 6.56459120935352 H -9.52387350008997 4.30278410110692 7.82190666091053 N -5.76585045718201 3.88579290335279 5.14118699451230 N -6.78169163837147 3.81641256321501 4.58999765770564 H -7.02568315104885 2.77282284805226 3.39206989682588 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9553 N1-C8=1.4564 N1-C24=1.4445 Mo2-N1=1.9553 Mo2-N3=1.9243 Mo2-N6=2.1512 Mo2-N11=1.9229 Mo2-N96=1.8022 N3-Mo2=1.9243 N3-C4=1.4501 N3-C50=1.4426 C4-N3=1.4501 C4-C5=1.5295 C4-H20=1.0984 C4-H21=1.1015 C5-C4=1.5295 C5-N6=1.4683 C5-H22=1.0942 C5-H23=1.0974 N6-Mo2=2.1512 N6-C5=1.4683 N6-C7=1.4676 N6-C9=1.4688 C7-N6=1.4676 C7-C8=1.5301 C7-H14=1.0952 C7-H15=1.0982 C8-N1=1.4564 C8-C7=1.5301 C8-H12=1.0997 C8-H13=1.1024 C9-N6=1.4688 C9-C10=1.5256 C9-H18=1.0942 C9-H19=1.0982 C10-C9=1.5256 C10-N11=1.4503 C10-H16=1.1001 C10-H17=1.1027 N11-Mo2=1.9229 N11-C10=1.4503 N11-C37=1.4490 H12-C8=1.0997 H13-C8=1.1024 H14-C7=1.0952 H15-C7=1.0982 H16-C10=1.1001 H17-C10=1.1027 H18-C9=1.0942 H19-C9=1.0982 H20-C4=1.0984 H21-C4=1.1015 H22-C5=1.0942 H23-C5=1.0974 C24-N1=1.4445 C24-C25=1.5429 C24-H63=1.1009 C24-H64=1.0967 C25-C24=1.5429 C25-C26=1.5429 C25-H65=1.0899 C25-H66=1.0899 C26-C25=1.5429 C26-C27=1.4919 C26-H67=1.0906 C26-H68=1.0945 C27-C26=1.4919 C27-N28=1.3411 C27-C36=1.4141 N28-C27=1.3411 N28-C29=1.3568 N28-H98=1.0762 C29-N28=1.3568 C29-N30=1.2829 C29-H69=1.0794 N30-C29=1.2829 N30-C31=1.3614 C31-N30=1.3614 C31-C32=1.3995 C31-C36=1.4312 C32-C31=1.3995 C32-C33=1.3755 C32-H70=1.0779 C33-C32=1.3755 C33-C34=1.4008 C33-H71=1.0788 C34-C33=1.4008 C34-C35=1.3720 C34-H72=1.0790 C35-C34=1.3720 C35-C36=1.4118 C35-H73=1.0773 C36-C27=1.4141 C36-C31=1.4312 C36-C35=1.4118 C37-N11=1.4490 C37-C38=1.5395 C37-H74=1.0953 C37-H75=1.1011 C38-C37=1.5395 C38-C39=1.5278 C38-H76=1.0911 C38-H77=1.0900 C39-C38=1.5278 C39-C40=1.5006 C39-H78=1.0922 C39-H79=1.1044 C40-C39=1.5006 C40-N41=1.3126 C40-C49=1.4263 N41-C40=1.3126 N41-C42=1.3370 C42-N41=1.3370 C42-N43=1.2998 C42-H80=1.0833 N43-C42=1.2998 N43-C44=1.3553 C44-N43=1.3553 C44-C45=1.4098 C44-C49=1.4218 C45-C44=1.4098 C45-C46=1.3680 C45-H81=1.0785 C46-C45=1.3680 C46-C47=1.4042 C46-H82=1.0794 C47-C46=1.4042 C47-C48=1.3686 C47-H83=1.0793 C48-C47=1.3686 C48-C49=1.4098 C48-H84=1.0784 C49-C40=1.4263 C49-C44=1.4218 C49-C48=1.4098 C50-N3=1.4426 C50-C51=1.5370 C50-H85=1.0992 C50-H86=1.0969 C51-C50=1.5370 C51-C52=1.5361 C51-H87=1.0916 C51-H88=1.0970 C52-C51=1.5361 C52-C53=1.4987 C52-H89=1.0912 C52-H90=1.0898 C53-C52=1.4987 C53-N54=1.3172 C53-C62=1.4212 N54-C53=1.3172 N54-C55=1.3362 C55-N54=1.3362 C55-N56=1.3002 C55-H91=1.0848 N56-C55=1.3002 N56-C57=1.3541 C57-N56=1.3541 C57-C58=1.4086 C57-C62=1.4238 C58-C57=1.4086 C58-C59=1.3674 C58-H92=1.0791 C59-C58=1.3674 C59-C60=1.4045 C59-H93=1.0797 C60-C59=1.4045 C60-C61=1.3679 C60-H94=1.0795 C61-C60=1.3679 C61-C62=1.4096 C61-H95=1.0786 C62-C53=1.4212 C62-C57=1.4238 C62-C61=1.4096 H63-C24=1.1009 H64-C24=1.0967 H65-C25=1.0899 H66-C25=1.0899 H67-C26=1.0906 H68-C26=1.0945 H69-C29=1.0794 H70-C32=1.0779 H71-C33=1.0788 H72-C34=1.0790 H73-C35=1.0773 H74-C37=1.0953 H75-C37=1.1011 H76-C38=1.0911 H77-C38=1.0900 H78-C39=1.0922 H79-C39=1.1044 H80-C42=1.0833 H81-C45=1.0785 H82-C46=1.0794 H83-C47=1.0793 H84-C48=1.0784 H85-C50=1.0992 H86-C50=1.0969 H87-C51=1.0916 H88-C51=1.0970 H89-C52=1.0912 H90-C52=1.0898 H91-C55=1.0848 H92-C58=1.0791 H93-C59=1.0797 H94-C60=1.0795 H95-C61=1.0786 N96-Mo2=1.8022 N96-N97=1.1578 N97-N96=1.1578 H98-N28=1.0762 C H Rav=1.0906 sigma=0.0087 Rmin=1.0773 Rmax=1.1044 45 C C Rav=1.4460 sigma=0.0630 Rmin=1.3674 Rmax=1.5429 33 N H Rav=1.0762 sigma=0.0000 Rmin=1.0762 Rmax=1.0762 1 N C Rav=1.3834 sigma=0.0654 Rmin=1.2829 Rmax=1.4688 21 N N Rav=1.1578 sigma=0.0000 Rmin=1.1578 Rmax=1.1578 1 Mo N Rav=1.9512 sigma=0.1129 Rmin=1.8022 Rmax=2.1512 5 selected bond angles (degree) -------------------- C8-N1-Mo2=116.22 C24-N1-Mo2=131.25 C24-N1-C8=112.53 N3-Mo2-N1=110.70 N6-Mo2-N1= 82.05 N6-Mo2-N3= 79.58 N11-Mo2-N1=117.14 N11-Mo2-N3=124.14 N11-Mo2-N6= 80.11 N96-Mo2-N1= 96.89 N96-Mo2-N3= 99.47 N96-Mo2-N6=178.19 N96-Mo2-N11=101.69 C4-N3-Mo2=119.06 C50-N3-Mo2=126.51 C50-N3-C4=114.35 C5-C4-N3=106.41 H20-C4-N3=111.18 H20-C4-C5=109.36 H21-C4-N3=111.53 H21-C4-C5=111.18 H21-C4-H20=107.20 N6-C5-C4=107.91 H22-C5-C4=107.96 H22-C5-N6=108.66 H23-C5-C4=111.93 H23-C5-N6=111.48 H23-C5-H22=108.79 C5-N6-Mo2=109.72 C7-N6-Mo2=106.36 C7-N6-C5=111.40 C9-N6-Mo2=108.11 C9-N6-C5=109.58 C9-N6-C7=111.57 C8-C7-N6=109.30 H14-C7-N6=108.07 H14-C7-C8=108.36 H15-C7-N6=111.38 H15-C7-C8=111.00 H15-C7-H14=108.63 C7-C8-N1=109.12 H12-C8-N1=110.71 H12-C8-C7=108.74 H13-C8-N1=110.95 H13-C8-C7=110.26 H13-C8-H12=107.02 C10-C9-N6=109.41 H18-C9-N6=107.83 H18-C9-C10=108.24 H19-C9-N6=111.27 H19-C9-C10=111.33 H19-C9-H18=108.66 N11-C10-C9=108.30 H16-C10-C9=109.52 H16-C10-N11=111.07 H17-C10-C9=110.45 H17-C10-N11=110.59 H17-C10-H16=106.92 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=287.10 N3-Mo2-N1-C24=106.20 N6-Mo2-N1-C8= 2.74 N6-Mo2-N1-C24=181.85 N11-Mo2-N1-C8= 77.29 N11-Mo2-N1-C24=256.39 N96-Mo2-N1-C8=184.22 N96-Mo2-N1-C24= 3.32 C4-N3-Mo2-N1= 90.49 C4-N3-Mo2-N6= 13.19 C4-N3-Mo2-N11=302.80 C4-N3-Mo2-N96=191.63 C50-N3-Mo2-N1=267.11 C50-N3-Mo2-N6=189.81 C50-N3-Mo2-N11=119.42 C50-N3-Mo2-N96= 8.24 C5-C4-N3-Mo2=324.15 C5-C4-N3-C50=147.13 H20-C4-N3-Mo2=205.15 H20-C4-N3-C50= 28.14 H21-C4-N3-Mo2= 85.56 H21-C4-N3-C50=268.54 N6-C5-C4-N3= 44.58 N6-C5-C4-H20=164.76 N6-C5-C4-H21=282.95 H22-C5-C4-N3=287.31 H22-C5-C4-H20= 47.49 H22-C5-C4-H21=165.68 H23-C5-C4-N3=167.60 H23-C5-C4-H20=287.78 H23-C5-C4-H21= 45.97 C5-N6-Mo2-N1=260.93 C5-N6-Mo2-N3= 13.79 C5-N6-Mo2-N11=141.46 C5-N6-Mo2-N96=315.17 C7-N6-Mo2-N1= 21.53 C7-N6-Mo2-N3=134.39 C7-N6-Mo2-N11=262.07 C7-N6-Mo2-N96= 75.78 C9-N6-Mo2-N1=141.47 C9-N6-Mo2-N3=254.33 C9-N6-Mo2-N11= 22.01 C9-N6-Mo2-N96=195.71 Mo2-N6-C5-C4=324.56 Mo2-N6-C5-H22= 81.38 Mo2-N6-C5-H23=201.27 C7-N6-C5-C4=207.06 C7-N6-C5-H22=323.88 C7-N6-C5-H23= 83.76 C9-N6-C5-C4= 83.11 C9-N6-C5-H22=199.93 C9-N6-C5-H23=319.82 C8-C7-N6-Mo2=319.58 C8-C7-N6-C5= 79.10 C8-C7-N6-C9=201.91 H14-C7-N6-Mo2= 77.31 H14-C7-N6-C5=196.83 H14-C7-N6-C9=319.65 H15-C7-N6-Mo2=196.56 H15-C7-N6-C5=316.08 H15-C7-N6-C9= 78.90 C7-C8-N1-Mo2=334.21 C7-C8-N1-C24=154.94 H12-C8-N1-Mo2=214.56 H12-C8-N1-C24= 35.29 H13-C8-N1-Mo2= 95.89 H13-C8-N1-C24=276.62 N1-C8-C7-N6= 44.12 N1-C8-C7-H14=286.57 N1-C8-C7-H15=167.37 H12-C8-C7-N6=164.98 H12-C8-C7-H14= 47.43 H12-C8-C7-H15=288.23 H13-C8-C7-N6=282.03 H13-C8-C7-H14=164.47 H13-C8-C7-H15= 45.27 C10-C9-N6-Mo2=321.86 C10-C9-N6-C5=202.32 C10-C9-N6-C7= 78.47 H18-C9-N6-Mo2= 79.37 H18-C9-N6-C5=319.82 H18-C9-N6-C7=195.98 H19-C9-N6-Mo2=198.43 H19-C9-N6-C5= 78.89 H19-C9-N6-C7=315.04 N11-C10-C9-N6= 37.99 N11-C10-C9-H18=280.74 N11-C10-C9-H19=161.38 H16-C10-C9-N6=159.25 H16-C10-C9-H18= 42.00 H16-C10-C9-H19=282.64 H17-C10-C9-N6=276.75 H17-C10-C9-H18=159.50 H17-C10-C9-H19= 40.15 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 151 : : # electrons 267 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -146.1330549 -0.146133E+03 0.641E-04 0.08 0.0 T 2 -146.1330503 0.465756E-05 0.748E-03 0.08 1.3 T 3 -146.1330549 -0.461323E-05 0.887E-04 0.08 11.4 T 4 -146.1330550 -0.899670E-07 0.767E-05 0.08 131.8 T 5 -146.1330550 -0.243887E-09 0.801E-05 0.08 126.1 T *** convergence criteria satisfied after 5 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7527444 -20.4832 ... ... ... ... 128 2.0000 -0.4060590 -11.0494 129 2.0000 -0.3986143 -10.8468 130 2.0000 -0.3973546 -10.8126 131 2.0000 -0.3964769 -10.7887 132 2.0000 -0.3807897 -10.3618 133 1.9453 -0.3581289 -9.7452 134 0.8694 -0.3526377 -9.5958 (HOMO) 135 0.1853 -0.3497858 -9.5182 (LUMO) 136 -0.3196673 -8.6986 137 -0.3178730 -8.6498 138 -0.3118801 -8.4867 139 -0.2842109 -7.7338 ... ... ... 259 1.5960323 43.4302 ------------------------------------------------------------- HL-Gap 0.0028518 Eh 0.0776 eV Fermi-level -0.3533092 Eh -9.6140 eV SCC (total) 0 d, 0 h, 0 min, 0.130 sec SCC setup ... 0 min, 0.002 sec ( 1.862%) Dispersion ... 0 min, 0.003 sec ( 2.004%) classical contributions ... 0 min, 0.000 sec ( 0.158%) integral evaluation ... 0 min, 0.012 sec ( 9.354%) iterations ... 0 min, 0.062 sec ( 47.958%) molecular gradient ... 0 min, 0.049 sec ( 37.472%) printout ... 0 min, 0.001 sec ( 1.141%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -143.996250239156 Eh :: :: total w/o Gsasa/hb -143.954760054730 Eh :: :: gradient norm 0.000325327879 Eh/a0 :: :: HOMO-LUMO gap 0.077602514246 eV :: ::.................................................:: :: SCC energy -146.133054991464 Eh :: :: -> isotropic ES 0.161374967516 Eh :: :: -> anisotropic ES 0.001562946558 Eh :: :: -> anisotropic XC 0.112999397977 Eh :: :: -> dispersion -0.149345405344 Eh :: :: -> Gsolv -0.081715501990 Eh :: :: -> Gelec -0.040225317564 Eh :: :: -> Gsasa -0.046014064298 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.126187040320 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 : 0.00033 estimated CPU time 63.57 min estimated wall time 5.30 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.28 16.15 20.21 20.86 22.19 33.69 eigval : 37.66 41.19 42.66 48.49 54.27 64.85 eigval : 65.96 72.34 79.96 89.34 94.65 103.18 eigval : 114.73 121.02 127.19 130.04 150.73 157.59 eigval : 166.57 168.57 178.41 181.88 186.36 193.13 eigval : 195.27 207.70 225.90 232.82 234.00 237.18 eigval : 238.77 256.44 276.18 285.19 288.73 297.10 eigval : 302.52 311.11 330.43 341.03 349.92 366.62 eigval : 372.31 379.42 388.43 398.72 401.61 416.11 eigval : 420.42 421.66 423.38 431.35 435.24 436.79 eigval : 450.02 458.62 469.81 479.54 484.68 491.77 eigval : 492.88 499.69 500.36 510.27 517.48 525.69 eigval : 534.94 537.33 542.90 548.50 567.95 577.51 eigval : 580.37 594.82 612.04 615.68 619.58 623.60 eigval : 628.39 656.11 714.29 716.00 727.71 739.56 eigval : 750.92 763.06 768.60 769.01 771.23 791.85 eigval : 792.76 804.40 804.58 807.68 824.57 848.21 eigval : 857.82 862.22 869.50 874.65 877.76 879.76 eigval : 880.83 882.34 884.84 894.66 895.71 899.78 eigval : 902.02 908.79 914.64 917.11 918.75 919.36 eigval : 928.35 933.42 934.32 934.79 935.57 964.67 eigval : 967.42 968.64 996.95 1011.33 1016.93 1018.13 eigval : 1025.42 1034.09 1038.34 1050.66 1056.38 1059.05 eigval : 1066.57 1068.84 1070.82 1073.12 1074.75 1076.60 eigval : 1085.43 1090.82 1099.10 1108.14 1110.25 1114.23 eigval : 1122.88 1129.80 1136.46 1143.49 1145.20 1149.29 eigval : 1151.91 1156.52 1161.58 1168.69 1176.23 1177.91 eigval : 1179.93 1186.64 1187.67 1192.86 1193.89 1196.77 eigval : 1199.28 1213.76 1217.04 1221.76 1230.12 1231.61 eigval : 1233.66 1235.14 1237.04 1241.54 1241.85 1246.37 eigval : 1257.57 1266.54 1268.15 1272.83 1276.44 1287.67 eigval : 1294.93 1302.57 1309.11 1315.48 1316.21 1317.06 eigval : 1319.18 1321.75 1324.38 1328.43 1332.76 1336.18 eigval : 1337.76 1338.63 1341.06 1343.60 1345.83 1349.20 eigval : 1350.63 1358.12 1359.99 1370.19 1379.20 1386.22 eigval : 1391.66 1404.88 1430.00 1438.19 1439.17 1446.37 eigval : 1451.25 1455.59 1457.46 1458.27 1459.03 1460.06 eigval : 1464.46 1466.52 1469.03 1470.21 1475.43 1488.50 eigval : 1488.77 1489.12 1489.87 1490.44 1511.48 1531.04 eigval : 1538.62 1541.66 1561.03 1561.73 1585.26 1601.66 eigval : 1603.12 1864.89 2172.20 2820.13 2822.75 2825.60 eigval : 2837.78 2853.74 2856.10 2878.89 2879.88 2881.38 eigval : 2900.33 2902.93 2905.05 2910.48 2912.45 2914.96 eigval : 2919.46 2938.99 2946.29 2956.13 2957.60 2959.04 eigval : 2968.79 2981.08 2988.29 2992.40 2997.64 3001.71 eigval : 3002.58 3008.28 3009.17 3025.92 3045.16 3085.45 eigval : 3089.80 3091.69 3092.37 3096.02 3098.90 3101.38 eigval : 3104.87 3105.43 3106.35 3111.27 3117.89 3119.59 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7527443 -20.4832 ... ... ... ... 122 2.0000 -0.4399366 -11.9713 123 2.0000 -0.4362574 -11.8712 124 2.0000 -0.4331899 -11.7877 125 2.0000 -0.4321518 -11.7594 126 2.0000 -0.4318854 -11.7522 127 2.0000 -0.4305393 -11.7156 128 2.0000 -0.4060591 -11.0494 129 2.0000 -0.3986143 -10.8468 130 2.0000 -0.3973547 -10.8126 131 2.0000 -0.3964770 -10.7887 132 2.0000 -0.3807898 -10.3618 133 1.9453 -0.3581290 -9.7452 134 0.8694 -0.3526378 -9.5958 (HOMO) 135 0.1853 -0.3497857 -9.5182 (LUMO) 136 -0.3196674 -8.6986 137 -0.3178730 -8.6498 138 -0.3118801 -8.4867 139 -0.2842109 -7.7338 140 -0.2816318 -7.6636 141 -0.2597109 -7.0671 142 -0.2560084 -6.9663 143 -0.2475267 -6.7355 144 -0.2456594 -6.6847 145 -0.2406838 -6.5493 ... ... ... 259 1.5960320 43.4302 ------------------------------------------------------------- HL-Gap 0.0028521 Eh 0.0776 eV Fermi-level -0.3533093 Eh -9.6140 eV # Z covCN q C6AA α(0) 1 7 N 2.673 -0.270 26.996 7.717 2 42 Mo 5.188 0.359 373.154 39.731 3 7 N 2.679 -0.248 26.451 7.638 4 6 C 3.878 0.014 20.296 6.405 5 6 C 3.850 -0.009 20.695 6.471 6 7 N 3.558 -0.108 23.348 7.177 7 6 C 3.883 -0.009 20.691 6.467 8 6 C 3.887 0.011 20.344 6.412 9 6 C 3.865 -0.008 20.685 6.468 10 6 C 3.867 0.014 20.291 6.405 11 7 N 2.675 -0.248 26.456 7.639 12 1 H 0.923 0.052 2.296 2.370 13 1 H 0.923 0.046 2.369 2.407 14 1 H 0.924 0.078 2.004 2.214 15 1 H 0.923 0.065 2.146 2.291 16 1 H 0.923 0.051 2.311 2.377 17 1 H 0.923 0.047 2.362 2.403 18 1 H 0.924 0.077 2.015 2.220 19 1 H 0.923 0.063 2.165 2.301 20 1 H 0.923 0.053 2.278 2.361 21 1 H 0.923 0.048 2.342 2.393 22 1 H 0.924 0.079 1.987 2.204 23 1 H 0.924 0.064 2.153 2.295 24 6 C 3.776 0.016 20.336 6.425 25 6 C 3.799 -0.072 21.885 6.661 26 6 C 3.805 -0.078 21.984 6.675 27 6 C 2.915 0.090 26.008 8.363 28 7 N 2.694 -0.078 22.758 7.085 29 6 C 2.849 0.133 25.083 8.208 30 7 N 1.839 -0.218 26.588 7.642 31 6 C 2.980 0.098 25.814 8.334 32 6 C 2.918 -0.032 28.807 8.801 33 6 C 2.916 -0.009 28.245 8.715 34 6 C 2.915 -0.015 28.387 8.737 35 6 C 2.913 -0.031 28.769 8.795 36 6 C 2.978 -0.007 28.198 8.710 37 6 C 3.810 0.010 20.406 6.430 38 6 C 3.801 -0.069 21.827 6.652 39 6 C 3.807 -0.072 21.872 6.657 40 6 C 2.957 0.121 25.333 8.256 41 7 N 1.838 -0.267 27.781 7.811 42 6 C 2.899 0.162 24.505 8.117 43 7 N 1.837 -0.289 28.343 7.889 44 6 C 2.992 0.100 25.785 8.330 45 6 C 2.918 -0.050 29.251 8.869 46 6 C 2.916 -0.025 28.616 8.772 47 6 C 2.916 -0.029 28.722 8.788 48 6 C 2.914 -0.039 28.965 8.825 49 6 C 2.977 -0.027 28.667 8.783 50 6 C 3.811 0.019 20.251 6.406 51 6 C 3.801 -0.059 21.627 6.621 52 6 C 3.810 -0.079 22.007 6.678 53 6 C 2.958 0.121 25.338 8.256 54 7 N 1.839 -0.283 28.194 7.869 55 6 C 2.899 0.153 24.680 8.145 56 7 N 1.837 -0.291 28.402 7.898 57 6 C 2.993 0.108 25.608 8.301 58 6 C 2.918 -0.046 29.133 8.851 59 6 C 2.917 -0.020 28.503 8.755 60 6 C 2.916 -0.025 28.627 8.774 61 6 C 2.914 -0.033 28.828 8.804 62 6 C 2.977 -0.014 28.363 8.736 63 1 H 0.923 0.043 2.404 2.425 64 1 H 0.924 0.031 2.570 2.507 65 1 H 0.925 0.078 2.000 2.211 66 1 H 0.925 0.063 2.164 2.301 67 1 H 0.924 0.091 1.870 2.138 68 1 H 0.924 0.069 2.100 2.266 69 1 H 0.926 0.089 1.890 2.150 70 1 H 0.926 0.082 1.961 2.190 71 1 H 0.926 0.081 1.967 2.193 72 1 H 0.926 0.081 1.973 2.196 73 1 H 0.926 0.077 2.007 2.215 74 1 H 0.924 0.071 2.076 2.253 75 1 H 0.923 0.042 2.417 2.431 76 1 H 0.924 0.056 2.249 2.345 77 1 H 0.925 0.061 2.188 2.313 78 1 H 0.924 0.073 2.054 2.241 79 1 H 0.923 0.088 1.902 2.157 80 1 H 0.925 0.033 2.548 2.496 81 1 H 0.926 0.056 2.242 2.341 82 1 H 0.926 0.060 2.194 2.316 83 1 H 0.926 0.063 2.166 2.301 84 1 H 0.926 0.057 2.232 2.336 85 1 H 0.923 0.046 2.371 2.408 86 1 H 0.924 0.046 2.373 2.409 87 1 H 0.924 0.061 2.183 2.311 88 1 H 0.924 0.053 2.287 2.365 89 1 H 0.924 0.071 2.072 2.251 90 1 H 0.925 0.066 2.129 2.282 91 1 H 0.925 0.024 2.672 2.556 92 1 H 0.926 0.053 2.277 2.360 93 1 H 0.926 0.058 2.218 2.329 94 1 H 0.926 0.059 2.206 2.322 95 1 H 0.926 0.058 2.226 2.333 96 7 N 1.837 -0.076 23.453 7.177 97 7 N 1.073 -0.275 26.194 7.316 98 1 H 0.883 0.216 1.023 1.583 Mol. C6AA /au·bohr⁶ : 116886.709370 Mol. C8AA /au·bohr⁸ : 3134125.625980 Mol. α(0) /au : 540.114642 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 3.305 -- 2 Mo 1.041 24 C 1.014 8 C 0.994 2 42 Mo 6.436 -- 96 N 1.286 11 N 1.105 3 N 1.100 1 N 1.041 97 N 0.458 6 N 0.399 3 7 N 3.313 -- 2 Mo 1.100 50 C 1.007 4 C 1.000 4 6 C 3.985 -- 3 N 1.000 5 C 0.986 20 H 0.959 21 H 0.944 5 6 C 3.966 -- 4 C 0.986 6 N 0.971 23 H 0.965 22 H 0.950 6 7 N 3.453 -- 5 C 0.971 9 C 0.970 7 C 0.969 2 Mo 0.399 7 6 C 3.970 -- 8 C 0.988 6 N 0.969 15 H 0.964 14 H 0.947 8 6 C 3.988 -- 1 N 0.994 7 C 0.988 12 H 0.958 13 H 0.944 9 6 C 3.970 -- 10 C 0.990 6 N 0.970 19 H 0.965 18 H 0.949 10 6 C 3.984 -- 11 N 1.001 9 C 0.990 16 H 0.957 17 H 0.944 11 7 N 3.315 -- 2 Mo 1.105 37 C 1.002 10 C 1.001 12 1 H 0.997 -- 8 C 0.958 13 1 H 0.997 -- 8 C 0.944 14 1 H 0.993 -- 7 C 0.947 15 1 H 0.995 -- 7 C 0.964 16 1 H 0.995 -- 10 C 0.957 17 1 H 0.994 -- 10 C 0.944 18 1 H 0.994 -- 9 C 0.949 19 1 H 0.995 -- 9 C 0.965 20 1 H 0.996 -- 4 C 0.959 21 1 H 0.995 -- 4 C 0.944 22 1 H 0.993 -- 5 C 0.950 23 1 H 0.995 -- 5 C 0.965 24 6 C 3.988 -- 1 N 1.014 25 C 0.982 63 H 0.955 64 H 0.942 25 6 C 3.976 -- 24 C 0.982 66 H 0.974 26 C 0.967 65 H 0.966 26 6 C 3.986 -- 27 C 1.033 25 C 0.967 67 H 0.951 68 H 0.937 27 6 C 3.833 -- 28 N 1.326 36 C 1.282 26 C 1.033 28 7 N 3.607 -- 27 C 1.326 29 C 1.229 98 H 0.772 29 6 C 3.954 -- 30 N 1.613 28 N 1.229 69 H 0.948 30 7 N 3.042 -- 29 C 1.613 31 C 1.220 31 6 C 3.948 -- 32 C 1.323 30 N 1.220 36 C 1.209 32 6 C 3.970 -- 33 C 1.501 31 C 1.323 70 H 0.963 35 C 0.102 33 6 C 3.944 -- 32 C 1.501 34 C 1.341 71 H 0.966 34 6 C 3.978 -- 35 C 1.531 33 C 1.341 72 H 0.965 35 6 C 3.947 -- 34 C 1.531 36 C 1.279 73 H 0.961 32 C 0.102 36 6 C 3.984 -- 27 C 1.282 35 C 1.279 31 C 1.209 37 6 C 3.978 -- 11 N 1.002 38 C 0.984 75 H 0.955 74 H 0.929 38 6 C 3.990 -- 39 C 1.006 37 C 0.984 76 H 0.971 77 H 0.971 39 6 C 3.992 -- 40 C 1.017 38 C 1.006 78 H 0.953 79 H 0.895 40 6 C 3.964 -- 41 N 1.497 49 C 1.228 39 C 1.017 41 7 N 3.064 -- 40 C 1.497 42 C 1.315 42 6 C 3.969 -- 43 N 1.544 41 N 1.315 80 H 0.956 43 7 N 3.052 -- 42 C 1.544 44 C 1.260 44 6 C 3.978 -- 45 C 1.274 43 N 1.260 49 C 1.250 45 6 C 3.989 -- 46 C 1.554 44 C 1.274 81 H 0.966 48 C 0.118 46 6 C 3.988 -- 45 C 1.554 47 C 1.324 82 H 0.968 47 6 C 3.989 -- 48 C 1.553 46 C 1.324 83 H 0.968 48 6 C 3.989 -- 47 C 1.553 49 C 1.283 84 H 0.963 45 C 0.118 49 6 C 3.989 -- 48 C 1.283 44 C 1.250 40 C 1.228 50 6 C 3.978 -- 3 N 1.007 51 C 0.980 85 H 0.959 86 H 0.930 51 6 C 3.986 -- 50 C 0.980 52 C 0.979 87 H 0.972 88 H 0.953 52 6 C 3.991 -- 53 C 1.017 51 C 0.979 89 H 0.968 90 H 0.961 53 6 C 3.964 -- 54 N 1.482 62 C 1.248 52 C 1.017 54 7 N 3.047 -- 53 C 1.482 55 C 1.325 55 6 C 3.972 -- 56 N 1.539 54 N 1.325 91 H 0.956 56 7 N 3.050 -- 55 C 1.539 57 C 1.266 57 6 C 3.978 -- 58 C 1.275 56 N 1.266 62 C 1.240 58 6 C 3.990 -- 59 C 1.555 57 C 1.275 92 H 0.966 61 C 0.118 59 6 C 3.988 -- 58 C 1.555 60 C 1.321 93 H 0.968 60 6 C 3.989 -- 61 C 1.556 59 C 1.321 94 H 0.968 61 6 C 3.989 -- 60 C 1.556 62 C 1.280 95 H 0.963 58 C 0.118 62 6 C 3.989 -- 61 C 1.280 53 C 1.248 57 C 1.240 63 1 H 0.996 -- 24 C 0.955 64 1 H 0.998 -- 24 C 0.942 65 1 H 0.992 -- 25 C 0.966 66 1 H 0.995 -- 25 C 0.974 67 1 H 0.988 -- 26 C 0.951 68 1 H 0.994 -- 26 C 0.937 69 1 H 0.991 -- 29 C 0.948 70 1 H 0.993 -- 32 C 0.963 71 1 H 0.993 -- 33 C 0.966 72 1 H 0.993 -- 34 C 0.965 73 1 H 0.994 -- 35 C 0.961 74 1 H 0.994 -- 37 C 0.929 75 1 H 0.991 -- 37 C 0.955 76 1 H 0.996 -- 38 C 0.971 77 1 H 0.995 -- 38 C 0.971 78 1 H 0.994 -- 39 C 0.953 79 1 H 0.991 -- 39 C 0.895 80 1 H 0.998 -- 42 C 0.956 81 1 H 0.996 -- 45 C 0.966 82 1 H 0.996 -- 46 C 0.968 83 1 H 0.995 -- 47 C 0.968 84 1 H 0.997 -- 48 C 0.963 85 1 H 0.997 -- 50 C 0.959 86 1 H 0.996 -- 50 C 0.930 87 1 H 0.995 -- 51 C 0.972 88 1 H 0.997 -- 51 C 0.953 89 1 H 0.993 -- 52 C 0.968 90 1 H 0.994 -- 52 C 0.961 91 1 H 0.999 -- 55 C 0.956 92 1 H 0.997 -- 58 C 0.966 93 1 H 0.996 -- 59 C 0.968 94 1 H 0.996 -- 60 C 0.968 95 1 H 0.997 -- 61 C 0.963 96 7 N 3.458 -- 97 N 2.063 2 Mo 1.286 97 7 N 2.753 -- 96 N 2.063 2 Mo 0.458 98 H 0.134 98 1 H 0.952 -- 28 N 0.772 97 N 0.134 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.672 4.080 8.414 full: -5.846 4.511 9.274 30.132 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -20.256 -24.164 -48.405 -69.192 93.169 68.660 q+dip: -46.411 -27.689 -43.684 -74.079 107.637 90.095 full: -44.770 -23.023 -43.512 -78.673 102.092 88.283 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 778.8242017 center of mass at/Å : -5.8115914 3.1813598 4.2285192 moments of inertia/u·Å² : 0.7102153E+04 0.9562481E+04 0.1096165E+05 rotational constants/cm⁻¹ : 0.2373595E-02 0.1762893E-02 0.1537874E-02 * 99 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9553211 (max) 2 42 Mo 3 7 N 1.9243020 3 7 N 4 6 C 1.4500831 4 6 C 5 6 C 1.5295122 5 6 C 6 7 N 1.4683468 6 7 N 7 6 C 1.4676500 1 7 N 8 6 C 1.4564450 7 6 C 8 6 C 1.5301017 6 7 N 9 6 C 1.4687691 9 6 C 10 6 C 1.5255913 2 42 Mo 11 7 N 1.9229324 10 6 C 11 7 N 1.4503485 8 6 C 12 1 H 1.0997001 8 6 C 13 1 H 1.1024349 7 6 C 14 1 H 1.0951772 7 6 C 15 1 H 1.0982318 10 6 C 16 1 H 1.1000744 10 6 C 17 1 H 1.1027181 9 6 C 18 1 H 1.0942108 9 6 C 19 1 H 1.0982165 4 6 C 20 1 H 1.0983511 4 6 C 21 1 H 1.1014589 5 6 C 22 1 H 1.0942256 5 6 C 23 1 H 1.0974142 1 7 N 24 6 C 1.4445049 27 6 C 28 7 N 1.3411344 28 7 N 29 6 C 1.3568070 29 6 C 30 7 N 1.2828534 30 7 N 31 6 C 1.3613605 31 6 C 32 6 C 1.3994666 32 6 C 33 6 C 1.3755440 33 6 C 34 6 C 1.4008172 34 6 C 35 6 C 1.3720314 27 6 C 36 6 C 1.4140821 31 6 C 36 6 C 1.4312346 35 6 C 36 6 C 1.4118417 11 7 N 37 6 C 1.4489514 37 6 C 38 6 C 1.5395435 38 6 C 39 6 C 1.5277778 40 6 C 41 7 N 1.3125697 41 7 N 42 6 C 1.3369611 42 6 C 43 7 N 1.2997582 43 7 N 44 6 C 1.3552557 44 6 C 45 6 C 1.4097973 45 6 C 46 6 C 1.3679735 46 6 C 47 6 C 1.4042053 47 6 C 48 6 C 1.3686174 40 6 C 49 6 C 1.4263024 44 6 C 49 6 C 1.4218228 48 6 C 49 6 C 1.4098126 3 7 N 50 6 C 1.4426219 50 6 C 51 6 C 1.5369572 51 6 C 52 6 C 1.5360676 53 6 C 54 7 N 1.3172073 54 7 N 55 6 C 1.3361673 55 6 C 56 7 N 1.3002282 56 7 N 57 6 C 1.3540971 57 6 C 58 6 C 1.4085662 58 6 C 59 6 C 1.3674161 59 6 C 60 6 C 1.4045403 60 6 C 61 6 C 1.3679195 53 6 C 62 6 C 1.4211793 57 6 C 62 6 C 1.4238086 61 6 C 62 6 C 1.4095724 24 6 C 63 1 H 1.1008780 24 6 C 64 1 H 1.0967243 25 6 C 65 1 H 1.0898866 25 6 C 66 1 H 1.0899105 26 6 C 67 1 H 1.0906323 26 6 C 68 1 H 1.0944864 29 6 C 69 1 H 1.0793899 32 6 C 70 1 H 1.0779374 33 6 C 71 1 H 1.0787794 34 6 C 72 1 H 1.0789641 35 6 C 73 1 H 1.0772632 (min) 37 6 C 74 1 H 1.0953425 37 6 C 75 1 H 1.1010962 38 6 C 76 1 H 1.0911397 38 6 C 77 1 H 1.0899845 39 6 C 78 1 H 1.0921729 39 6 C 79 1 H 1.1043705 42 6 C 80 1 H 1.0833078 45 6 C 81 1 H 1.0785458 46 6 C 82 1 H 1.0794409 47 6 C 83 1 H 1.0792873 48 6 C 84 1 H 1.0783902 50 6 C 85 1 H 1.0992279 50 6 C 86 1 H 1.0969319 51 6 C 87 1 H 1.0915510 51 6 C 88 1 H 1.0970342 52 6 C 89 1 H 1.0912220 52 6 C 90 1 H 1.0897939 55 6 C 91 1 H 1.0848435 58 6 C 92 1 H 1.0790599 59 6 C 93 1 H 1.0797066 60 6 C 94 1 H 1.0795473 61 6 C 95 1 H 1.0785874 2 42 Mo 96 7 N 1.8022162 96 7 N 97 7 N 1.1578242 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0906144 1.1043705 1.0772632 6 C 6 C 28 1.4336465 1.5395435 1.3674161 6 C 7 N 21 1.3834343 1.4687691 1.2828534 7 N 7 N 1 1.1578242 1.1578242 1.1578242 7 N 42 Mo 4 1.9011929 1.9553211 1.8022162 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 9.28 16.15 20.21 20.86 22.19 33.69 eigval : 37.66 41.19 42.66 48.49 54.27 64.85 eigval : 65.96 72.34 79.96 89.34 94.65 103.18 eigval : 114.73 121.02 127.19 130.04 150.73 157.59 eigval : 166.57 168.57 178.41 181.88 186.36 193.13 eigval : 195.27 207.70 225.90 232.82 234.00 237.18 eigval : 238.77 256.44 276.18 285.19 288.73 297.10 eigval : 302.52 311.11 330.43 341.03 349.92 366.62 eigval : 372.31 379.42 388.43 398.72 401.61 416.11 eigval : 420.42 421.66 423.38 431.35 435.24 436.79 eigval : 450.02 458.62 469.81 479.54 484.68 491.77 eigval : 492.88 499.69 500.36 510.27 517.48 525.69 eigval : 534.94 537.33 542.90 548.50 567.95 577.51 eigval : 580.37 594.82 612.04 615.68 619.58 623.60 eigval : 628.39 656.11 714.29 716.00 727.71 739.56 eigval : 750.92 763.06 768.60 769.01 771.23 791.85 eigval : 792.76 804.40 804.58 807.68 824.57 848.21 eigval : 857.82 862.22 869.50 874.65 877.76 879.76 eigval : 880.83 882.34 884.84 894.66 895.71 899.78 eigval : 902.02 908.79 914.64 917.11 918.75 919.36 eigval : 928.35 933.42 934.32 934.79 935.57 964.67 eigval : 967.42 968.64 996.95 1011.33 1016.93 1018.13 eigval : 1025.42 1034.09 1038.34 1050.66 1056.38 1059.05 eigval : 1066.57 1068.84 1070.82 1073.12 1074.75 1076.60 eigval : 1085.43 1090.82 1099.10 1108.14 1110.25 1114.23 eigval : 1122.88 1129.80 1136.46 1143.49 1145.20 1149.29 eigval : 1151.91 1156.52 1161.58 1168.69 1176.23 1177.91 eigval : 1179.93 1186.64 1187.67 1192.86 1193.89 1196.77 eigval : 1199.28 1213.76 1217.04 1221.76 1230.12 1231.61 eigval : 1233.66 1235.14 1237.04 1241.54 1241.85 1246.37 eigval : 1257.57 1266.54 1268.15 1272.83 1276.44 1287.67 eigval : 1294.93 1302.57 1309.11 1315.48 1316.21 1317.06 eigval : 1319.18 1321.75 1324.38 1328.43 1332.76 1336.18 eigval : 1337.76 1338.63 1341.06 1343.60 1345.83 1349.20 eigval : 1350.63 1358.12 1359.99 1370.19 1379.20 1386.22 eigval : 1391.66 1404.88 1430.00 1438.19 1439.17 1446.37 eigval : 1451.25 1455.59 1457.46 1458.27 1459.03 1460.06 eigval : 1464.46 1466.52 1469.03 1470.21 1475.43 1488.50 eigval : 1488.77 1489.12 1489.87 1490.44 1511.48 1531.04 eigval : 1538.62 1541.66 1561.03 1561.73 1585.26 1601.66 eigval : 1603.12 1864.89 2172.20 2820.13 2822.75 2825.60 eigval : 2837.78 2853.74 2856.10 2878.89 2879.88 2881.38 eigval : 2900.33 2902.93 2905.05 2910.48 2912.45 2914.96 eigval : 2919.46 2938.99 2946.29 2956.13 2957.60 2959.04 eigval : 2968.79 2981.08 2988.29 2992.40 2997.64 3001.71 eigval : 3002.58 3008.28 3009.17 3025.92 3045.16 3085.45 eigval : 3089.80 3091.69 3092.37 3096.02 3098.90 3101.38 eigval : 3104.87 3105.43 3106.35 3111.27 3117.89 3119.59 reduced masses (amu) 1: 26.50 2: 17.34 3: 20.20 4: 13.51 5: 13.98 6: 18.71 7: 13.25 8: 13.64 9: 12.19 10: 12.33 11: 11.79 12: 14.27 13: 13.95 14: 11.70 15: 14.39 16: 13.84 17: 14.63 18: 14.92 19: 18.18 20: 13.27 21: 13.11 22: 12.55 23: 16.46 24: 16.08 25: 14.09 26: 13.92 27: 17.32 28: 14.73 29: 9.85 30: 11.26 31: 11.62 32: 10.35 33: 11.70 34: 16.06 35: 9.95 36: 12.34 37: 12.87 38: 14.21 39: 11.03 40: 14.33 41: 11.56 42: 14.50 43: 10.48 44: 22.28 45: 9.86 46: 25.76 47: 15.24 48: 24.51 49: 10.89 50: 10.11 51: 11.17 52: 11.07 53: 10.33 54: 12.15 55: 12.59 56: 9.27 57: 19.61 58: 10.31 59: 9.89 60: 10.86 61: 9.89 62: 9.97 63: 9.96 64: 9.82 65: 10.40 66: 11.38 67: 10.04 68: 10.81 69: 8.87 70: 10.01 71: 10.97 72: 12.51 73: 11.19 74: 11.27 75: 11.36 76: 12.00 77: 16.89 78: 13.50 79: 14.58 80: 11.32 81: 12.37 82: 14.35 83: 10.26 84: 10.14 85: 10.29 86: 9.91 87: 11.85 88: 32.49 89: 10.77 90: 10.86 91: 12.87 92: 10.55 93: 9.85 94: 10.36 95: 9.58 96: 11.69 97: 10.56 98: 11.13 99: 4.54 100: 4.58 101: 4.04 102: 6.90 103: 10.59 104: 11.19 105: 11.31 106: 4.82 107: 6.42 108: 6.42 109: 10.27 110: 5.77 111: 3.84 112: 6.70 113: 4.85 114: 5.18 115: 6.63 116: 8.27 117: 4.02 118: 9.57 119: 8.02 120: 6.65 121: 4.55 122: 7.46 123: 2.48 124: 3.97 125: 3.91 126: 3.90 127: 8.26 128: 7.09 129: 4.34 130: 3.54 131: 3.42 132: 7.71 133: 8.19 134: 8.40 135: 7.90 136: 8.69 137: 8.16 138: 7.78 139: 8.40 140: 7.87 141: 9.28 142: 7.49 143: 7.59 144: 6.74 145: 8.19 146: 7.17 147: 6.52 148: 7.18 149: 9.17 150: 8.60 151: 8.30 152: 8.35 153: 7.82 154: 7.33 155: 7.83 156: 7.52 157: 6.47 158: 7.27 159: 6.46 160: 5.85 161: 6.13 162: 6.08 163: 5.74 164: 6.11 165: 5.53 166: 6.97 167: 2.33 168: 2.97 169: 2.56 170: 5.03 171: 6.83 172: 7.61 173: 5.49 174: 7.68 175: 5.53 176: 4.61 177: 4.74 178: 4.51 179: 4.73 180: 5.32 181: 5.24 182: 4.71 183: 4.65 184: 4.73 185: 3.90 186: 4.07 187: 3.14 188: 4.50 189: 3.25 190: 2.92 191: 8.71 192: 4.14 193: 5.10 194: 7.18 195: 7.34 196: 6.58 197: 4.66 198: 4.12 199: 5.72 200: 5.00 201: 5.95 202: 4.17 203: 4.40 204: 4.98 205: 7.10 206: 7.41 207: 4.80 208: 3.87 209: 8.19 210: 7.34 211: 4.52 212: 9.41 213: 9.69 214: 10.34 215: 8.43 216: 10.87 217: 10.96 218: 2.97 219: 10.16 220: 9.47 221: 9.72 222: 1.99 223: 4.59 224: 2.01 225: 2.01 226: 3.64 227: 2.09 228: 2.03 229: 2.24 230: 4.20 231: 3.79 232: 2.45 233: 3.13 234: 8.25 235: 2.05 236: 9.47 237: 4.57 238: 2.37 239: 11.15 240: 11.88 241: 11.83 242: 11.89 243: 12.14 244: 12.06 245: 11.73 246: 11.47 247: 11.48 248: 11.33 249: 5.19 250: 1.74 251: 1.84 252: 1.86 253: 1.82 254: 1.75 255: 1.74 256: 1.55 257: 1.80 258: 1.57 259: 1.60 260: 1.76 261: 1.75 262: 1.65 263: 1.70 264: 1.66 265: 1.76 266: 1.69 267: 1.70 268: 1.71 269: 1.74 270: 1.75 271: 1.72 272: 1.72 273: 1.85 274: 1.72 275: 2.00 276: 1.49 277: 1.93 278: 1.55 279: 1.65 280: 1.77 281: 1.78 282: 1.77 283: 1.77 284: 1.82 285: 1.82 286: 1.81 287: 1.78 288: 1.86 289: 1.91 290: 1.88 291: 1.84 292: 1.89 293: 1.86 294: 1.89 IR intensities (km·mol⁻¹) 1: 5.35 2: 4.92 3: 1.92 4: 0.08 5: 29.96 6: 0.63 7: 16.03 8: 0.02 9: 15.61 10: 0.61 11: 8.08 12: 1.02 13: 4.65 14: 0.38 15: 8.22 16: 26.45 17: 5.68 18: 29.20 19: 3.63 20: 81.14 21: 1.07 22: 22.35 23: 1.88 24: 14.35 25: 6.58 26: 10.01 27: 4.23 28: 1.15 29: 4.87 30: 8.59 31: 4.05 32: 13.81 33: 17.81 34: 15.43 35: 5.78 36: 4.80 37: 14.29 38: 6.89 39: 4.16 40: 42.28 41: 51.81 42: 1.13 43: 0.78 44:103.24 45: 35.02 46: 71.97 47: 9.29 48: 8.60 49: 7.08 50: 52.38 51: 40.28 52: 47.05 53: 13.19 54: 4.71 55: 54.94 56: 8.90 57: 62.35 58: 19.79 59: 61.17 60:197.48 61: 2.72 62: 34.45 63: 18.57 64: 44.52 65: 6.82 66: 6.93 67: 6.12 68: 16.91 69:155.66 70: 62.14 71: 3.82 72: 17.03 73: 3.79 74: 3.35 75: 13.04 76: 3.13 77: 5.88 78: 36.75 79: 36.49 80: 32.96 81: 16.91 82: 20.06 83: 5.74 84: 13.14 85: 70.92 86: 19.34 87: 11.90 88: 49.94 89: 22.47 90: 36.92 91: 35.67 92: 3.14 93: 39.61 94: 3.43 95: 74.48 96: 19.83 97: 9.44 98: 32.31 99:119.61 100: 58.43 101:102.59 102:409.94 103: 21.34 104: 10.23 105: 5.51 106: 8.42 107: 13.73 108:618.09 109: 67.58 110:208.48 111: 15.76 112: 1.07 113: 45.83 114: 28.02 115: 4.62 116: 52.91 117: 28.38 118: 15.79 119: 27.93 120: 9.90 121: 0.91 122: 33.78 123:443.38 124: 11.51 125: 0.38 126: 11.01 127: 81.95 128: 3.14 129: 1.81 130: 3.53 131: 3.05 132: 19.15 133: 29.11 134:123.58 135: 61.48 136: 40.45 137: 23.01 138: 0.44 139: 3.50 140: 3.37 141: 72.34 142: 85.87 143: 21.89 144: 67.89 145: 26.78 146: 15.81 147: 56.04 148: 12.96 149: 71.06 150: 4.39 151: 17.69 152: 91.17 153: 2.55 154: 20.27 155: 13.93 156: 31.57 157: 12.34 158: 6.84 159: 9.40 160: 3.91 161: 3.47 162: 16.49 163: 71.89 164: 20.03 165: 13.44 166:435.34 167:162.68 168: 44.00 169: 4.88 170: 83.66 171: 41.05 172: 38.99 173: 58.02 174: 11.93 175: 6.35 176: 27.12 177: 79.69 178:138.08 179: 27.13 180: 32.42 181: 21.91 182:112.17 183: 0.80 184: 4.94 185: 17.08 186: 19.53 187:311.73 188:724.19 189: 21.75 190: 49.40 191: 97.69 192: 7.58 193:105.14 194: 12.06 195: 3.85 196: 42.99 197: 12.69 198: 5.86 199:224.40 200: 2.04 201: 27.70 202: 2.15 203: 92.06 204: 41.23 205: 44.26 206: 13.52 207: 6.27 208: 42.55 209: 11.45 210: 9.95 211: 17.50 212:135.18 213: 14.63 214: 4.30 215:233.83 216: 12.93 217: 87.95 218:797.44 219:516.94 220: 56.70 221: 24.89 222: 53.35 223:523.93 224: 5.24 225: 43.37 226: 51.98 227: 16.27 228: 60.12 229: 43.07 230:159.30 231: 59.93 232: 66.05 233: 65.19 234: 58.33 235: 9.90 236: 36.55 237: 24.61 238: 15.64 239: 77.96 240:440.71 241: 49.78 242: 67.87 243:238.17 244:217.66 245: 53.63 246: 2.37 247: 4.55 248:717.43 249:209.60 250:208.85 251: 53.51 252: 42.03 253: 10.73 254: 77.55 255: 43.60 256: 74.18 257:163.17 258:152.63 259: 90.29 260:128.36 261: 54.97 262: 15.31 263:117.69 264: 92.75 265: 72.90 266:102.78 267: 90.84 268:124.05 269: 11.80 270:123.41 271:257.51 272:230.86 273:425.45 274: 2.29 275:335.21 276:240.79 277:613.66 278:340.25 279: 34.28 280: 35.79 281:348.93 282: 14.99 283:144.42 284: 1.31 285: 27.19 286: 13.50 287: 34.49 288:137.96 289:125.20 290: 43.08 291: 7.67 292: 13.01 293: 53.03 294:370.79 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: 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0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 288 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 9.28 -2.43281 ( 0.12%) -1.55544 ( 99.88%) -1.55648 2 16.15 -2.10467 ( 1.08%) -1.39135 ( 98.92%) -1.39902 3 20.21 -1.97176 ( 2.60%) -1.32485 ( 97.40%) -1.34168 4 20.86 -1.95299 ( 2.94%) -1.31546 ( 97.06%) -1.33422 5 22.19 -1.91641 ( 3.74%) -1.29715 ( 96.26%) -1.32029 6 33.69 -1.66947 ( 17.09%) -1.17351 ( 82.91%) -1.25826 7 37.66 -1.60356 ( 24.35%) -1.14048 ( 75.65%) -1.25325 8 41.19 -1.55069 ( 31.53%) -1.11396 ( 68.47%) -1.25167 9 42.66 -1.52992 ( 34.65%) -1.10354 ( 65.35%) -1.25126 10 48.49 -1.45439 ( 46.94%) -1.06563 ( 53.06%) -1.24810 11 54.27 -1.38795 ( 58.13%) -1.03224 ( 41.87%) -1.23902 12 64.85 -1.28322 ( 73.89%) -0.97952 ( 26.11%) -1.20391 13 65.96 -1.27326 ( 75.17%) -0.97449 ( 24.83%) -1.19909 14 72.34 -1.21901 ( 81.42%) -0.94711 ( 18.58%) -1.16849 15 79.96 -1.16037 ( 86.74%) -0.91746 ( 13.26%) -1.12815 16 89.34 -1.09553 ( 91.07%) -0.88459 ( 8.93%) -1.07668 17 94.65 -1.06191 ( 92.77%) -0.86750 ( 7.23%) -1.04786 18 103.18 -1.01173 ( 94.77%) -0.84194 ( 5.23%) -1.00286 19 114.73 -0.95030 ( 96.52%) -0.81051 ( 3.48%) -0.94543 20 121.02 -0.91951 ( 97.17%) -0.79469 ( 2.83%) -0.91598 21 127.19 -0.89090 ( 97.67%) -0.77996 ( 2.33%) -0.88831 22 130.04 -0.87818 ( 97.86%) -0.77339 ( 2.14%) -0.87594 23 150.73 -0.79398 ( 98.80%) -0.72966 ( 1.20%) -0.79321 24 157.59 -0.76877 ( 99.00%) -0.71646 ( 1.00%) -0.76825 25 166.57 -0.73756 ( 99.19%) -0.70004 ( 0.81%) -0.73725 26 168.57 -0.73089 ( 99.23%) -0.69652 ( 0.77%) -0.73062 27 178.41 -0.69917 ( 99.39%) -0.67972 ( 0.61%) -0.69905 28 181.88 -0.68842 ( 99.43%) -0.67399 ( 0.57%) -0.68834 29 186.36 -0.67493 ( 99.48%) -0.66680 ( 0.52%) -0.67489 30 193.13 -0.65519 ( 99.55%) -0.65622 ( 0.45%) -0.65520 31 195.27 -0.64912 ( 99.57%) -0.65295 ( 0.43%) -0.64914 32 207.70 -0.61531 ( 99.67%) -0.63467 ( 0.33%) -0.61538 33 225.90 -0.56986 ( 99.76%) -0.60980 ( 0.24%) -0.56996 34 232.82 -0.55370 ( 99.79%) -0.60086 ( 0.21%) -0.55380 35 234.00 -0.55100 ( 99.79%) -0.59936 ( 0.21%) -0.55110 36 237.18 -0.54380 ( 99.80%) -0.59536 ( 0.20%) -0.54390 37 238.77 -0.54025 ( 99.81%) -0.59338 ( 0.19%) -0.54036 38 256.44 -0.50265 ( 99.86%) -0.57223 ( 0.14%) -0.50275 39 276.18 -0.46428 ( 99.89%) -0.55026 ( 0.11%) -0.46438 40 285.19 -0.44793 ( 99.91%) -0.54075 ( 0.09%) -0.44801 41 288.73 -0.44169 ( 99.91%) -0.53710 ( 0.09%) -0.44177 42 297.10 -0.42731 ( 99.92%) -0.52864 ( 0.08%) -0.42739 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.241E+22 27566.746 170.484 172.143 ROT 0.659E+08 888.752 2.981 38.759 INT 0.159E+30 28455.498 173.464 210.902 TR 0.210E+29 1481.254 4.968 45.816 TOT 29936.7522 178.4326 256.7176 1074.1066 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.477073E-01 0.835629E+00 0.121975E+00 0.713654E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -143.282596228365 Eh :: ::.................................................:: :: total energy -143.996250236663 Eh :: :: zero point energy 0.787921594508 Eh :: :: G(RRHO) w/o ZPVE -0.074267586210 Eh :: :: G(RRHO) contrib. 0.713654008298 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -143.996250236663 Eh | | TOTAL ENTHALPY -143.160621390877 Eh | | TOTAL FREE ENERGY -143.282596228365 Eh | | GRADIENT NORM 0.000325217860 Eh/α | | HOMO-LUMO GAP 0.077609392847 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 286 16 is not symmetric: -9.123785E-03 1.434236E-03 -1- hessian_numhess: Hessian element 16 286 is not symmetric: 1.434236E-03 -9.123785E-03 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:36:15.029 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 36.567 sec * cpu-time: 0 d, 0 h, 7 min, 6.126 sec * ratio c/w: 11.653 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.367 sec * cpu-time: 0 d, 0 h, 0 min, 4.341 sec * ratio c/w: 11.827 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 9.828 sec * cpu-time: 0 d, 0 h, 1 min, 57.879 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.935 sec * cpu-time: 0 d, 0 h, 5 min, 1.234 sec * ratio c/w: 11.615 speedup