----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.7.1 (edcfbbe) compiled by 'conda@c0858423619e' on 2025-09-04 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 ddCOSMO and CPCM-X implicit solvation: * M. Stahn, S. Ehlert, S. Grimme, J. Phys. Chem. A, 2023, XX, XXXX-XXXX. DOI: 10.1021/acs.jpca.3c04382 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 for ONIOM refer to: * C. Plett, A. Katbashev, S. Ehlert, S. Grimme, M. Bursch, Phys. Chem. Chem. Phys., 2023, 25, 17860-17868. DOI: 10.1039/D3CP02178E for DIPRO refer to: * J. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen, J. Chem. Phys., 2023, just accepted. for PTB refer to: * S. Grimme, M. Mueller, A. Hansen, J. Chem. Phys., 2023, 158, 124111. DOI: 10.1063/5.0137838 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. Kohn, 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 2026/05/25 at 09:43:49.440 ID Z sym. atoms 1 17 Cl 1-3 2 16 S 4 3 9 F 5-10 4 8 O 11-13 5 7 N 14-16 6 6 C 17-36 7 1 H 37-50 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : /home/user/.var/app/org.openchemistry.Avogadro2/data/OpenChemistry/Avogadro/plugins/avo_xtb/.pixi/envs/default/bin/xtb --gfn 2 -P 1 --opt normal -- /home/user/.var/app/org.openchemistry.Avogadro2/data/easyxtb/calcs/last/input.xyz coordinate file : /home/user/.var/app/org.openchemistry.Avogadro2/data/easyxtb/calcs/last/input.xyz omp threads : 1 ------------------------------------------------- | 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 ................................................... : SETUP : :.................................................: : # basis functions 182 : : # atomic orbitals 178 : : # shells 90 : : # electrons 196 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : 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 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -116.8623761 -0.116862E+03 0.472E+00 2.41 0.0 T 2 -117.1112445 -0.248868E+00 0.270E+00 2.55 1.0 T 3 -117.1225342 -0.112897E-01 0.143E+00 2.59 1.0 T 4 -117.1278357 -0.530151E-02 0.633E-01 2.57 1.0 T 5 -117.1403476 -0.125119E-01 0.146E-01 2.60 1.0 T 6 -117.1405772 -0.229650E-03 0.940E-02 2.59 1.0 T 7 -117.1408108 -0.233573E-03 0.367E-02 2.60 1.0 T 8 -117.1408200 -0.914406E-05 0.225E-02 2.60 1.0 T 9 -117.1408254 -0.546748E-05 0.153E-02 2.60 1.0 T 10 -117.1408283 -0.286418E-05 0.101E-02 2.60 1.4 T 11 -117.1408299 -0.164954E-05 0.661E-03 2.60 2.1 T 12 -117.1408307 -0.755001E-06 0.341E-03 2.60 4.1 T 13 -117.1408309 -0.250561E-06 0.192E-03 2.60 7.4 T 14 -117.1408310 -0.564001E-07 0.136E-03 2.60 10.4 T 15 -117.1408310 -0.293288E-07 0.956E-04 2.60 14.8 T 16 -117.1408311 -0.206974E-07 0.594E-04 2.60 23.8 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0785461 -29.3487 ... ... ... ... 92 2.0000 -0.4401572 -11.9773 93 2.0000 -0.4251724 -11.5695 94 2.0000 -0.4219955 -11.4831 95 2.0000 -0.4206760 -11.4472 96 2.0000 -0.4185525 -11.3894 97 2.0000 -0.4145590 -11.2807 98 2.0000 -0.4108782 -11.1806 (HOMO) 99 -0.3154712 -8.5844 (LUMO) 100 -0.2863191 -7.7911 101 -0.2828075 -7.6956 102 -0.2616836 -7.1208 103 -0.2596330 -7.0650 ... ... ... 178 0.6640776 18.0705 ------------------------------------------------------------- HL-Gap 0.0954070 Eh 2.5962 eV Fermi-level -0.3631747 Eh -9.8825 eV SCC (total) 0 d, 0 h, 0 min, 0.347 sec SCC setup ... 0 min, 0.001 sec ( 0.260%) Dispersion ... 0 min, 0.001 sec ( 0.415%) classical contributions ... 0 min, 0.000 sec ( 0.114%) integral evaluation ... 0 min, 0.031 sec ( 8.779%) iterations ... 0 min, 0.221 sec ( 63.622%) molecular gradient ... 0 min, 0.092 sec ( 26.556%) printout ... 0 min, 0.001 sec ( 0.247%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -116.223822489404 Eh :: :: gradient norm 0.109487890943 Eh/a0 :: :: HOMO-LUMO gap 2.596157201868 eV :: ::.................................................:: :: SCC energy -117.141027708708 Eh :: :: -> isotropic ES 0.184941149780 Eh :: :: -> anisotropic ES 0.001962168355 Eh :: :: -> anisotropic XC -0.009973989440 Eh :: :: -> dispersion -0.060797818625 Eh :: :: repulsion energy 0.917205219304 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 200 : : ANC micro-cycles 20 : : degrees of freedom 144 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maxmium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8706804833263440E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010139 0.010197 0.010398 0.010691 0.010851 0.011611 0.011795 0.012318 0.013497 0.014224 0.014603 Highest eigenvalues 1.899485 1.906816 1.910931 2.027808 2.180867 2.204717 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.1408311 -0.117141E+03 0.369E-04 2.60 0.0 T 2 -117.1408311 -0.123427E-08 0.298E-04 2.60 47.5 T 3 -117.1408311 -0.807077E-09 0.251E-04 2.60 56.4 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.092 sec * total energy : -116.2238225 Eh change -0.8934208E-08 Eh gradient norm : 0.1094870 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4086166 α lambda -0.1977935E-01 maximum displ.: 0.1617374 α in ANC's #13, #12, #25, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.1999500 -0.117200E+03 0.189E-01 2.60 0.0 T 2 -117.2001234 -0.173440E-03 0.124E-01 2.61 1.0 T 3 -117.2001099 0.135232E-04 0.675E-02 2.61 1.0 T 4 -117.2002064 -0.965568E-04 0.185E-02 2.61 1.0 T 5 -117.2002146 -0.815652E-05 0.102E-02 2.61 1.4 T 6 -117.2002158 -0.124536E-05 0.717E-03 2.61 2.0 T 7 -117.2002164 -0.526160E-06 0.504E-03 2.61 2.8 T 8 -117.2002167 -0.352583E-06 0.269E-03 2.61 5.3 T 9 -117.2002168 -0.123952E-06 0.147E-03 2.61 9.6 T 10 -117.2002169 -0.368125E-07 0.755E-04 2.61 18.7 T 11 -117.2002169 -0.934351E-08 0.394E-04 2.61 35.9 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.092 sec * total energy : -116.2382428 Eh change -0.1442032E-01 Eh gradient norm : 0.0487243 Eh/α predicted -0.1156089E-01 ( -19.83%) displ. norm : 0.5142578 α lambda -0.9805882E-02 maximum displ.: 0.2448488 α in ANC's #13, #12, #22, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2358266 -0.117236E+03 0.163E-01 2.60 0.0 T 2 -117.2359986 -0.172025E-03 0.110E-01 2.61 1.0 T 3 -117.2360446 -0.459432E-04 0.597E-02 2.61 1.0 T 4 -117.2360938 -0.492328E-04 0.157E-02 2.61 1.0 T 5 -117.2360990 -0.512903E-05 0.865E-03 2.61 1.6 T 6 -117.2361000 -0.109739E-05 0.611E-03 2.61 2.3 T 7 -117.2361004 -0.369244E-06 0.422E-03 2.61 3.4 T 8 -117.2361006 -0.223454E-06 0.238E-03 2.61 5.9 T 9 -117.2361007 -0.106912E-06 0.126E-03 2.61 11.2 T 10 -117.2361008 -0.252445E-07 0.535E-04 2.61 26.4 T 11 -117.2361008 -0.478079E-08 0.250E-04 2.61 56.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.093 sec * total energy : -116.2448734 Eh change -0.6630557E-02 Eh gradient norm : 0.0186328 Eh/α predicted -0.6199580E-02 ( -6.50%) displ. norm : 0.4978467 α lambda -0.3972008E-02 maximum displ.: 0.2705500 α in ANC's #13, #12, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2427462 -0.117243E+03 0.117E-01 2.60 0.0 T 2 -117.2428272 -0.809159E-04 0.737E-02 2.61 1.0 T 3 -117.2428302 -0.301731E-05 0.397E-02 2.61 1.0 T 4 -117.2428545 -0.242961E-04 0.996E-03 2.61 1.4 T 5 -117.2428575 -0.298359E-05 0.416E-03 2.61 3.4 T 6 -117.2428576 -0.188734E-06 0.307E-03 2.61 4.6 T 7 -117.2428578 -0.127831E-06 0.196E-03 2.61 7.2 T 8 -117.2428578 -0.433176E-07 0.130E-03 2.61 10.9 T 9 -117.2428578 -0.276140E-07 0.752E-04 2.61 18.8 T 10 -117.2428579 -0.105102E-07 0.366E-04 2.61 38.6 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.093 sec * total energy : -116.2478135 Eh change -0.2940098E-02 Eh gradient norm : 0.0156524 Eh/α predicted -0.2478260E-02 ( -15.71%) displ. norm : 0.5044819 α lambda -0.2544147E-02 maximum displ.: 0.2687689 α in ANC's #13, #12, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2433646 -0.117243E+03 0.998E-02 2.60 0.0 T 2 -117.2433988 -0.342899E-04 0.594E-02 2.60 1.0 T 3 -117.2433907 0.819124E-05 0.270E-02 2.60 1.0 T 4 -117.2434061 -0.154418E-04 0.684E-03 2.61 2.1 T 5 -117.2434076 -0.152792E-05 0.278E-03 2.60 5.1 T 6 -117.2434077 -0.297897E-07 0.200E-03 2.60 7.1 T 7 -117.2434077 -0.843960E-07 0.118E-03 2.60 12.0 T 8 -117.2434078 -0.155715E-07 0.881E-04 2.60 16.0 T 9 -117.2434078 -0.141671E-07 0.502E-04 2.60 28.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.093 sec * total energy : -116.2496052 Eh change -0.1791725E-02 Eh gradient norm : 0.0148563 Eh/α predicted -0.1595821E-02 ( -10.93%) displ. norm : 0.3663129 α lambda -0.1165326E-02 maximum displ.: 0.1757457 α in ANC's #13, #11, #12, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2420198 -0.117242E+03 0.771E-02 2.61 0.0 T 2 -117.2420377 -0.178750E-04 0.444E-02 2.61 1.0 T 3 -117.2420351 0.254277E-05 0.148E-02 2.61 1.0 T 4 -117.2420386 -0.347537E-05 0.538E-03 2.61 2.6 T 5 -117.2420399 -0.135309E-05 0.185E-03 2.61 7.6 T 6 -117.2420400 -0.288837E-07 0.919E-04 2.61 15.4 T 7 -117.2420400 -0.102895E-07 0.613E-04 2.61 23.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.093 sec * total energy : -116.2503980 Eh change -0.7927773E-03 Eh gradient norm : 0.0116592 Eh/α predicted -0.6608478E-03 ( -16.64%) displ. norm : 0.2526696 α lambda -0.5813788E-03 maximum displ.: 0.1032438 α in ANC's #11, #4, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2432417 -0.117243E+03 0.575E-02 2.61 0.0 T 2 -117.2432482 -0.650342E-05 0.335E-02 2.61 1.0 T 3 -117.2432422 0.591203E-05 0.149E-02 2.61 1.0 T 4 -117.2432502 -0.799177E-05 0.364E-03 2.61 3.9 T 5 -117.2432506 -0.364626E-06 0.176E-03 2.61 8.0 T 6 -117.2432506 -0.276030E-07 0.109E-03 2.61 13.0 T 7 -117.2432506 -0.161878E-07 0.675E-04 2.61 21.0 T 8 -117.2432507 -0.540587E-08 0.435E-04 2.61 32.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.093 sec * total energy : -116.2507966 Eh change -0.3986328E-03 Eh gradient norm : 0.0062814 Eh/α predicted -0.3092486E-03 ( -22.42%) displ. norm : 0.2480635 α lambda -0.3812475E-03 maximum displ.: 0.1007421 α in ANC's #4, #11, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2433791 -0.117243E+03 0.662E-02 2.61 0.0 T 2 -117.2433850 -0.590428E-05 0.385E-02 2.60 1.0 T 3 -117.2433791 0.595111E-05 0.143E-02 2.61 1.0 T 4 -117.2433868 -0.773602E-05 0.359E-03 2.60 3.9 T 5 -117.2433872 -0.331723E-06 0.184E-03 2.61 7.7 T 6 -117.2433872 -0.352985E-07 0.115E-03 2.61 12.3 T 7 -117.2433872 -0.209188E-07 0.697E-04 2.61 20.3 T 8 -117.2433872 -0.500857E-08 0.471E-04 2.61 30.0 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.093 sec * total energy : -116.2510650 Eh change -0.2684157E-03 Eh gradient norm : 0.0077513 Eh/α predicted -0.2023553E-03 ( -24.61%) displ. norm : 0.2868448 α lambda -0.3406541E-03 maximum displ.: 0.1321679 α in ANC's #4, #10, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2446187 -0.117245E+03 0.732E-02 2.60 0.0 T 2 -117.2446250 -0.628201E-05 0.426E-02 2.60 1.0 T 3 -117.2446217 0.334026E-05 0.117E-02 2.60 1.2 T 4 -117.2446263 -0.462938E-05 0.379E-03 2.60 3.7 T 5 -117.2446267 -0.383935E-06 0.174E-03 2.60 8.1 T 6 -117.2446267 -0.126665E-07 0.973E-04 2.60 14.5 T 7 -117.2446267 -0.178191E-07 0.646E-04 2.60 21.9 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.093 sec * total energy : -116.2513211 Eh change -0.2560541E-03 Eh gradient norm : 0.0073577 Eh/α predicted -0.1843443E-03 ( -28.01%) displ. norm : 0.3864861 α lambda -0.3828128E-03 maximum displ.: 0.1725559 α in ANC's #4, #5, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2439676 -0.117244E+03 0.101E-01 2.60 0.0 T 2 -117.2439729 -0.525246E-05 0.588E-02 2.60 1.0 T 3 -117.2439696 0.327521E-05 0.117E-02 2.60 1.2 T 4 -117.2439746 -0.500895E-05 0.433E-03 2.60 3.3 T 5 -117.2439749 -0.320553E-06 0.231E-03 2.60 6.1 T 6 -117.2439750 -0.784664E-07 0.118E-03 2.60 12.0 T 7 -117.2439751 -0.283577E-07 0.765E-04 2.60 18.5 T 8 -117.2439751 -0.741001E-08 0.519E-04 2.60 27.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.093 sec * total energy : -116.2516188 Eh change -0.2977166E-03 Eh gradient norm : 0.0079201 Eh/α predicted -0.2200003E-03 ( -26.10%) displ. norm : 0.4382256 α lambda -0.4196530E-03 maximum displ.: 0.1943060 α in ANC's #4, #3, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2441907 -0.117244E+03 0.113E-01 2.60 0.0 T 2 -117.2442007 -0.999874E-05 0.658E-02 2.60 1.0 T 3 -117.2441942 0.645774E-05 0.151E-02 2.60 1.0 T 4 -117.2442024 -0.814896E-05 0.608E-03 2.60 2.3 T 5 -117.2442036 -0.124235E-05 0.259E-03 2.60 5.5 T 6 -117.2442037 -0.542455E-07 0.137E-03 2.60 10.4 T 7 -117.2442037 -0.380117E-07 0.851E-04 2.60 16.6 T 8 -117.2442037 -0.982851E-08 0.608E-04 2.60 23.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.093 sec * total energy : -116.2519234 Eh change -0.3046048E-03 Eh gradient norm : 0.0078243 Eh/α predicted -0.2501229E-03 ( -17.89%) displ. norm : 0.3764948 α lambda -0.2973157E-03 maximum displ.: 0.1568567 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2431166 -0.117243E+03 0.989E-02 2.61 0.0 T 2 -117.2431210 -0.435124E-05 0.579E-02 2.61 1.0 T 3 -117.2431165 0.446891E-05 0.117E-02 2.61 1.2 T 4 -117.2431226 -0.604274E-05 0.410E-03 2.61 3.4 T 5 -117.2431229 -0.377139E-06 0.206E-03 2.61 6.9 T 6 -117.2431230 -0.543213E-07 0.108E-03 2.61 13.0 T 7 -117.2431230 -0.164775E-07 0.763E-04 2.61 18.5 T 8 -117.2431230 -0.852654E-08 0.547E-04 2.61 25.9 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.093 sec * total energy : -116.2521344 Eh change -0.2109864E-03 Eh gradient norm : 0.0083798 Eh/α predicted -0.1697309E-03 ( -19.55%) displ. norm : 0.2794607 α lambda -0.2711559E-03 maximum displ.: 0.1282576 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2466048 -0.117247E+03 0.746E-02 2.62 0.0 T 2 -117.2466087 -0.389914E-05 0.436E-02 2.62 1.0 T 3 -117.2466051 0.362226E-05 0.107E-02 2.62 1.3 T 4 -117.2466097 -0.461258E-05 0.359E-03 2.62 3.9 T 5 -117.2466101 -0.358900E-06 0.188E-03 2.62 7.5 T 6 -117.2466101 -0.490627E-07 0.110E-03 2.62 12.8 T 7 -117.2466101 -0.178007E-07 0.736E-04 2.62 19.2 T 8 -117.2466101 -0.694166E-08 0.468E-04 2.62 30.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.093 sec * total energy : -116.2523104 Eh change -0.1759701E-03 Eh gradient norm : 0.0085939 Eh/α predicted -0.1461678E-03 ( -16.94%) displ. norm : 0.3441692 α lambda -0.2364941E-03 maximum displ.: 0.1564446 α in ANC's #3, #5, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2444964 -0.117244E+03 0.904E-02 2.62 0.0 T 2 -117.2444995 -0.310757E-05 0.529E-02 2.62 1.0 T 3 -117.2444994 0.416555E-07 0.604E-03 2.62 2.3 T 4 -117.2445004 -0.100465E-05 0.259E-03 2.62 5.5 T 5 -117.2445005 -0.104378E-06 0.136E-03 2.62 10.4 T 6 -117.2445006 -0.217215E-07 0.672E-04 2.62 21.0 T 7 -117.2445006 -0.679663E-08 0.481E-04 2.62 29.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.093 sec * total energy : -116.2524831 Eh change -0.1727033E-03 Eh gradient norm : 0.0068752 Eh/α predicted -0.1322600E-03 ( -23.42%) displ. norm : 0.3158655 α lambda -0.2805189E-03 maximum displ.: 0.1685355 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2468166 -0.117247E+03 0.815E-02 2.63 0.0 T 2 -117.2468201 -0.353048E-05 0.478E-02 2.63 1.0 T 3 -117.2468167 0.337027E-05 0.111E-02 2.63 1.3 T 4 -117.2468214 -0.471306E-05 0.276E-03 2.63 5.1 T 5 -117.2468216 -0.117409E-06 0.152E-03 2.63 9.3 T 6 -117.2468216 -0.179803E-07 0.899E-04 2.63 15.7 T 7 -117.2468216 -0.125208E-07 0.694E-04 2.63 20.4 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.093 sec * total energy : -116.2526950 Eh change -0.2119544E-03 Eh gradient norm : 0.0063383 Eh/α predicted -0.1542568E-03 ( -27.22%) displ. norm : 0.5131778 α lambda -0.3311090E-03 maximum displ.: 0.2573144 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2445623 -0.117245E+03 0.130E-01 2.63 0.0 T 2 -117.2445700 -0.761892E-05 0.763E-02 2.63 1.0 T 3 -117.2445658 0.419983E-05 0.134E-02 2.63 1.1 T 4 -117.2445728 -0.706652E-05 0.442E-03 2.63 3.2 T 5 -117.2445732 -0.350530E-06 0.225E-03 2.63 6.3 T 6 -117.2445732 -0.562518E-07 0.120E-03 2.63 11.8 T 7 -117.2445733 -0.247471E-07 0.825E-04 2.63 17.2 T 8 -117.2445733 -0.102125E-07 0.523E-04 2.63 27.1 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.093 sec * total energy : -116.2529188 Eh change -0.2238310E-03 Eh gradient norm : 0.0107349 Eh/α predicted -0.2091542E-03 ( -6.56%) displ. norm : 0.3616133 α lambda -0.4180583E-03 maximum displ.: 0.2022864 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2480184 -0.117248E+03 0.888E-02 2.62 0.0 T 2 -117.2480252 -0.680429E-05 0.520E-02 2.62 1.0 T 3 -117.2480193 0.585771E-05 0.154E-02 2.62 1.0 T 4 -117.2480276 -0.822640E-05 0.473E-03 2.62 3.0 T 5 -117.2480279 -0.382303E-06 0.291E-03 2.62 4.9 T 6 -117.2480280 -0.714890E-07 0.213E-03 2.62 6.7 T 7 -117.2480281 -0.730867E-07 0.164E-03 2.62 8.6 T 8 -117.2480281 -0.573342E-07 0.106E-03 2.62 13.3 T 9 -117.2480282 -0.288140E-07 0.623E-04 2.62 22.7 T 10 -117.2480282 -0.989057E-08 0.328E-04 2.62 43.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.093 sec * total energy : -116.2531636 Eh change -0.2447576E-03 Eh gradient norm : 0.0098060 Eh/α predicted -0.2363618E-03 ( -3.43%) displ. norm : 0.4709019 α lambda -0.3023516E-03 maximum displ.: 0.2578392 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2454433 -0.117245E+03 0.120E-01 2.61 0.0 T 2 -117.2454513 -0.805173E-05 0.707E-02 2.61 1.0 T 3 -117.2454458 0.550995E-05 0.138E-02 2.61 1.0 T 4 -117.2454534 -0.762264E-05 0.518E-03 2.61 2.7 T 5 -117.2454542 -0.788640E-06 0.229E-03 2.61 6.2 T 6 -117.2454543 -0.372500E-07 0.128E-03 2.61 11.1 T 7 -117.2454543 -0.347883E-07 0.776E-04 2.61 18.2 T 8 -117.2454543 -0.762256E-08 0.480E-04 2.61 29.4 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.093 sec * total energy : -116.2533504 Eh change -0.1868396E-03 Eh gradient norm : 0.0116631 Eh/α predicted -0.1847055E-03 ( -1.14%) displ. norm : 0.2312185 α lambda -0.3488051E-03 maximum displ.: 0.1339452 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2468683 -0.117247E+03 0.619E-02 2.61 0.0 T 2 -117.2468730 -0.470205E-05 0.366E-02 2.61 1.0 T 3 -117.2468686 0.444947E-05 0.120E-02 2.61 1.2 T 4 -117.2468741 -0.550673E-05 0.368E-03 2.61 3.8 T 5 -117.2468745 -0.386007E-06 0.186E-03 2.61 7.6 T 6 -117.2468745 -0.579416E-07 0.108E-03 2.61 13.1 T 7 -117.2468745 -0.167892E-07 0.738E-04 2.61 19.2 T 8 -117.2468746 -0.792225E-08 0.480E-04 2.61 29.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.093 sec * total energy : -116.2535727 Eh change -0.2222851E-03 Eh gradient norm : 0.0071758 Eh/α predicted -0.1837292E-03 ( -17.35%) displ. norm : 0.3801762 α lambda -0.2270485E-03 maximum displ.: 0.2270520 α in ANC's #3, #5, #6, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2458971 -0.117246E+03 0.904E-02 2.61 0.0 T 2 -117.2459023 -0.517071E-05 0.534E-02 2.61 1.0 T 3 -117.2459000 0.229602E-05 0.102E-02 2.61 1.4 T 4 -117.2459037 -0.373484E-05 0.390E-03 2.61 3.6 T 5 -117.2459041 -0.405105E-06 0.189E-03 2.61 7.5 T 6 -117.2459042 -0.497964E-07 0.845E-04 2.61 16.7 T 7 -117.2459042 -0.104998E-07 0.569E-04 2.61 24.8 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.093 sec * total energy : -116.2537125 Eh change -0.1398190E-03 Eh gradient norm : 0.0094082 Eh/α predicted -0.1299330E-03 ( -7.07%) displ. norm : 0.2340845 α lambda -0.2256471E-03 maximum displ.: 0.1441781 α in ANC's #3, #5, #6, ... * RMSD in coord.: 0.7587356 α energy gain -0.2989005E-01 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8587614968684723E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010147 0.010226 0.010466 0.010777 0.011034 0.011701 0.012237 0.012641 0.013621 0.014396 0.014845 Highest eigenvalues 2.014473 2.027247 2.030465 2.099850 2.338819 2.369438 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2478169 -0.117248E+03 0.597E-02 2.61 0.0 T 2 -117.2478221 -0.516726E-05 0.353E-02 2.61 1.0 T 3 -117.2478191 0.292360E-05 0.102E-02 2.61 1.4 T 4 -117.2478232 -0.402511E-05 0.337E-03 2.61 4.2 T 5 -117.2478235 -0.336856E-06 0.189E-03 2.61 7.5 T 6 -117.2478235 -0.371629E-07 0.118E-03 2.61 12.0 T 7 -117.2478236 -0.137670E-07 0.898E-04 2.61 15.7 T 8 -117.2478236 -0.137641E-07 0.528E-04 2.61 26.8 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.093 sec * total energy : -116.2538658 Eh change -0.1532472E-03 Eh gradient norm : 0.0064803 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0599713 α lambda -0.1119150E-03 maximum displ.: 0.0303578 α in ANC's #14, #19, #8, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2483453 -0.117248E+03 0.155E-02 2.61 0.0 T 2 -117.2483459 -0.601743E-06 0.943E-03 2.61 1.5 T 3 -117.2483456 0.293626E-06 0.388E-03 2.61 3.6 T 4 -117.2483461 -0.467818E-06 0.123E-03 2.61 11.5 T 5 -117.2483462 -0.457848E-07 0.612E-04 2.61 23.1 T 6 -117.2483462 -0.505324E-08 0.287E-04 2.61 49.3 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.093 sec * total energy : -116.2539628 Eh change -0.9705206E-04 Eh gradient norm : 0.0034994 Eh/α predicted -0.5760216E-04 ( -40.65%) displ. norm : 0.2279849 α lambda -0.2827964E-03 maximum displ.: 0.1171764 α in ANC's #14, #19, #8, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2488767 -0.117249E+03 0.493E-02 2.61 0.0 T 2 -117.2488815 -0.484859E-05 0.299E-02 2.61 1.0 T 3 -117.2488797 0.182399E-05 0.103E-02 2.61 1.4 T 4 -117.2488833 -0.359746E-05 0.353E-03 2.61 4.0 T 5 -117.2488836 -0.335134E-06 0.179E-03 2.61 7.9 T 6 -117.2488837 -0.448725E-07 0.781E-04 2.61 18.1 T 7 -117.2488837 -0.932707E-08 0.467E-04 2.61 30.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.093 sec * total energy : -116.2541593 Eh change -0.1965077E-03 Eh gradient norm : 0.0049164 Eh/α predicted -0.1487538E-03 ( -24.30%) displ. norm : 0.2422959 α lambda -0.1761157E-03 maximum displ.: 0.1231102 α in ANC's #14, #19, #8, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2482292 -0.117248E+03 0.479E-02 2.61 0.0 T 2 -117.2482339 -0.470984E-05 0.292E-02 2.61 1.0 T 3 -117.2482335 0.453788E-06 0.853E-03 2.61 1.7 T 4 -117.2482356 -0.216260E-05 0.326E-03 2.61 4.3 T 5 -117.2482360 -0.312106E-06 0.151E-03 2.61 9.4 T 6 -117.2482360 -0.215733E-07 0.693E-04 2.61 20.4 T 7 -117.2482360 -0.115221E-07 0.388E-04 2.61 36.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.093 sec * total energy : -116.2542845 Eh change -0.1251148E-03 Eh gradient norm : 0.0093896 Eh/α predicted -0.9322762E-04 ( -25.49%) displ. norm : 0.2290692 α lambda -0.1762021E-03 maximum displ.: 0.1096042 α in ANC's #14, #18, #8, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2474888 -0.117247E+03 0.437E-02 2.61 0.0 T 2 -117.2474924 -0.362887E-05 0.266E-02 2.61 1.0 T 3 -117.2474922 0.257208E-06 0.747E-03 2.61 1.9 T 4 -117.2474939 -0.175411E-05 0.264E-03 2.61 5.4 T 5 -117.2474941 -0.170379E-06 0.121E-03 2.61 11.7 T 6 -117.2474941 -0.974916E-08 0.602E-04 2.61 23.5 T 7 -117.2474941 -0.113198E-07 0.285E-04 2.61 49.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.093 sec * total energy : -116.2544163 Eh change -0.1318203E-03 Eh gradient norm : 0.0115555 Eh/α predicted -0.9273242E-04 ( -29.65%) displ. norm : 0.2668332 α lambda -0.3405675E-03 maximum displ.: 0.1079102 α in ANC's #14, #18, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2472791 -0.117247E+03 0.537E-02 2.61 0.0 T 2 -117.2472843 -0.516528E-05 0.327E-02 2.61 1.0 T 3 -117.2472824 0.187889E-05 0.106E-02 2.61 1.3 T 4 -117.2472866 -0.413961E-05 0.292E-03 2.61 4.8 T 5 -117.2472867 -0.141215E-06 0.143E-03 2.61 9.9 T 6 -117.2472867 -0.231273E-07 0.615E-04 2.61 23.0 T 7 -117.2472867 -0.473980E-08 0.369E-04 2.61 38.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.093 sec * total energy : -116.2546626 Eh change -0.2462992E-03 Eh gradient norm : 0.0098691 Eh/α predicted -0.1824085E-03 ( -25.94%) displ. norm : 0.2279711 α lambda -0.2841622E-03 maximum displ.: 0.0968405 α in ANC's #18, #2, #14, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2478412 -0.117248E+03 0.470E-02 2.61 0.0 T 2 -117.2478462 -0.505758E-05 0.286E-02 2.61 1.0 T 3 -117.2478454 0.787684E-06 0.871E-03 2.61 1.6 T 4 -117.2478478 -0.234517E-05 0.271E-03 2.61 5.2 T 5 -117.2478479 -0.168384E-06 0.141E-03 2.61 10.0 T 6 -117.2478480 -0.292075E-07 0.572E-04 2.61 24.7 T 7 -117.2478480 -0.360056E-08 0.383E-04 2.61 36.9 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.093 sec * total energy : -116.2548683 Eh change -0.2057647E-03 Eh gradient norm : 0.0083920 Eh/α predicted -0.1494661E-03 ( -27.36%) displ. norm : 0.4381667 α lambda -0.3212001E-03 maximum displ.: 0.1779762 α in ANC's #18, #14, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2454067 -0.117245E+03 0.839E-02 2.60 0.0 T 2 -117.2454209 -0.142171E-04 0.509E-02 2.60 1.0 T 3 -117.2454213 -0.406092E-06 0.126E-02 2.60 1.1 T 4 -117.2454261 -0.476012E-05 0.452E-03 2.60 3.1 T 5 -117.2454265 -0.442056E-06 0.242E-03 2.60 5.8 T 6 -117.2454266 -0.107601E-06 0.864E-04 2.60 16.4 T 7 -117.2454266 -0.152586E-07 0.482E-04 2.60 29.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.093 sec * total energy : -116.2550277 Eh change -0.1593261E-03 Eh gradient norm : 0.0154270 Eh/α predicted -0.1914876E-03 ( 20.19%) displ. norm : 0.2297500 α lambda -0.5458115E-03 maximum displ.: 0.1017824 α in ANC's #18, #2, #16, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2487656 -0.117249E+03 0.549E-02 2.60 0.0 T 2 -117.2487793 -0.137069E-04 0.336E-02 2.60 1.0 T 3 -117.2487789 0.418549E-06 0.131E-02 2.60 1.1 T 4 -117.2487814 -0.249294E-05 0.379E-03 2.60 3.7 T 5 -117.2487818 -0.430671E-06 0.159E-03 2.60 8.9 T 6 -117.2487818 -0.153962E-07 0.754E-04 2.60 18.8 T 7 -117.2487818 -0.111699E-07 0.486E-04 2.60 29.1 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.093 sec * total energy : -116.2553588 Eh change -0.3310957E-03 Eh gradient norm : 0.0114751 Eh/α predicted -0.2873314E-03 ( -13.22%) displ. norm : 0.3680966 α lambda -0.3929050E-03 maximum displ.: 0.1624800 α in ANC's #18, #2, #16, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2485080 -0.117249E+03 0.705E-02 2.60 0.0 T 2 -117.2485149 -0.695160E-05 0.428E-02 2.60 1.0 T 3 -117.2485126 0.229521E-05 0.127E-02 2.60 1.1 T 4 -117.2485186 -0.599499E-05 0.321E-03 2.60 4.4 T 5 -117.2485187 -0.728197E-07 0.166E-03 2.60 8.5 T 6 -117.2485187 -0.257575E-07 0.829E-04 2.60 17.1 T 7 -117.2485187 -0.211389E-07 0.397E-04 2.60 35.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.094 sec * total energy : -116.2557018 Eh change -0.3429868E-03 Eh gradient norm : 0.0115080 Eh/α predicted -0.2230715E-03 ( -34.96%) displ. norm : 0.5234835 α lambda -0.8928002E-03 maximum displ.: 0.2370773 α in ANC's #18, #2, #16, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2503453 -0.117250E+03 0.106E-01 2.61 0.0 T 2 -117.2503680 -0.226818E-04 0.650E-02 2.61 1.0 T 3 -117.2503563 0.117152E-04 0.243E-02 2.61 1.0 T 4 -117.2503772 -0.209382E-04 0.542E-03 2.61 2.6 T 5 -117.2503776 -0.386700E-06 0.303E-03 2.61 4.7 T 6 -117.2503776 -0.649700E-07 0.167E-03 2.61 8.5 T 7 -117.2503777 -0.657665E-07 0.912E-04 2.61 15.5 T 8 -117.2503777 -0.131087E-07 0.566E-04 2.61 25.0 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.093 sec * total energy : -116.2563035 Eh change -0.6017160E-03 Eh gradient norm : 0.0114949 Eh/α predicted -0.5687352E-03 ( -5.48%) displ. norm : 0.5899707 α lambda -0.7258336E-03 maximum displ.: 0.3058643 α in ANC's #18, #2, #16, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2445978 -0.117245E+03 0.119E-01 2.61 0.0 T 2 -117.2446416 -0.438141E-04 0.733E-02 2.60 1.0 T 3 -117.2446375 0.410571E-05 0.249E-02 2.61 1.0 T 4 -117.2446537 -0.161797E-04 0.633E-03 2.60 2.2 T 5 -117.2446547 -0.104344E-05 0.345E-03 2.61 4.1 T 6 -117.2446548 -0.677065E-07 0.189E-03 2.60 7.5 T 7 -117.2446549 -0.101407E-06 0.876E-04 2.61 16.1 T 8 -117.2446549 -0.947803E-08 0.608E-04 2.61 23.2 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.093 sec * total energy : -116.2564094 Eh change -0.1059002E-03 Eh gradient norm : 0.0288002 Eh/α predicted -0.4892397E-03 ( 361.98%) displ. norm : 0.2349184 α lambda -0.1530023E-02 maximum displ.: 0.1005564 α in ANC's #9, #19, #24, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2538123 -0.117254E+03 0.895E-02 2.61 0.0 T 2 -117.2538897 -0.773520E-04 0.558E-02 2.61 1.0 T 3 -117.2538943 -0.462980E-05 0.256E-02 2.61 1.0 T 4 -117.2538975 -0.317369E-05 0.529E-03 2.61 2.7 T 5 -117.2538982 -0.781653E-06 0.253E-03 2.61 5.6 T 6 -117.2538983 -0.668743E-07 0.123E-03 2.61 11.5 T 7 -117.2538984 -0.375343E-07 0.645E-04 2.61 21.9 T 8 -117.2538984 -0.457887E-08 0.455E-04 2.61 31.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.093 sec * total energy : -116.2566556 Eh change -0.2462258E-03 Eh gradient norm : 0.0257715 Eh/α predicted -0.8072306E-03 ( 227.84%) displ. norm : 0.2170266 α lambda -0.1469339E-02 maximum displ.: 0.0897765 α in ANC's #19, #2, #8, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2522216 -0.117252E+03 0.695E-02 2.60 0.0 T 2 -117.2522744 -0.528308E-04 0.443E-02 2.60 1.0 T 3 -117.2522780 -0.358928E-05 0.223E-02 2.60 1.0 T 4 -117.2522800 -0.201664E-05 0.694E-03 2.60 2.0 T 5 -117.2522820 -0.194848E-05 0.234E-03 2.60 6.0 T 6 -117.2522820 -0.609840E-07 0.132E-03 2.60 10.7 T 7 -117.2522821 -0.449799E-07 0.676E-04 2.60 20.9 T 8 -117.2522821 -0.435215E-08 0.403E-04 2.60 35.1 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.093 sec * total energy : -116.2571982 Eh change -0.5425834E-03 Eh gradient norm : 0.0118289 Eh/α predicted -0.7692774E-03 ( 41.78%) displ. norm : 0.3784276 α lambda -0.8205006E-03 maximum displ.: 0.1961538 α in ANC's #18, #2, #16, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2483674 -0.117248E+03 0.784E-02 2.60 0.0 T 2 -117.2483946 -0.272045E-04 0.486E-02 2.60 1.0 T 3 -117.2483947 -0.899476E-07 0.178E-02 2.60 1.0 T 4 -117.2484002 -0.553319E-05 0.430E-03 2.60 3.3 T 5 -117.2484008 -0.590680E-06 0.223E-03 2.60 6.3 T 6 -117.2484009 -0.486320E-07 0.100E-03 2.60 14.1 T 7 -117.2484009 -0.247687E-07 0.451E-04 2.60 31.4 T 8 -117.2484009 -0.330382E-08 0.304E-04 2.60 46.5 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.093 sec * total energy : -116.2576820 Eh change -0.4838519E-03 Eh gradient norm : 0.0144210 Eh/α predicted -0.4690030E-03 ( -3.07%) displ. norm : 0.2368208 α lambda -0.4173048E-03 maximum displ.: 0.1138995 α in ANC's #18, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2495674 -0.117250E+03 0.482E-02 2.60 0.0 T 2 -117.2495721 -0.474047E-05 0.292E-02 2.60 1.0 T 3 -117.2495704 0.170592E-05 0.992E-03 2.60 1.4 T 4 -117.2495736 -0.313803E-05 0.281E-03 2.60 5.0 T 5 -117.2495738 -0.213590E-06 0.132E-03 2.60 10.7 T 6 -117.2495738 -0.329598E-08 0.691E-04 2.60 20.5 T 7 -117.2495738 -0.152369E-07 0.320E-04 2.60 44.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.093 sec * total energy : -116.2580136 Eh change -0.3315277E-03 Eh gradient norm : 0.0142639 Eh/α predicted -0.2203555E-03 ( -33.53%) displ. norm : 0.3855048 α lambda -0.7708271E-03 maximum displ.: 0.1671004 α in ANC's #2, #18, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2535276 -0.117254E+03 0.771E-02 2.59 0.0 T 2 -117.2535396 -0.119103E-04 0.466E-02 2.59 1.0 T 3 -117.2535317 0.784050E-05 0.193E-02 2.59 1.0 T 4 -117.2535441 -0.124232E-04 0.429E-03 2.59 3.3 T 5 -117.2535445 -0.384457E-06 0.211E-03 2.59 6.7 T 6 -117.2535445 -0.177000E-07 0.105E-03 2.59 13.5 T 7 -117.2535446 -0.285955E-07 0.565E-04 2.59 25.0 T 8 -117.2535446 -0.361273E-08 0.366E-04 2.59 38.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.093 sec * total energy : -116.2585798 Eh change -0.5662528E-03 Eh gradient norm : 0.0105973 Eh/α predicted -0.4426935E-03 ( -21.82%) displ. norm : 0.6450417 α lambda -0.7276261E-03 maximum displ.: 0.2899653 α in ANC's #18, #2, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2491606 -0.117249E+03 0.124E-01 2.58 0.0 T 2 -117.2491844 -0.237483E-04 0.743E-02 2.58 1.0 T 3 -117.2491810 0.333520E-05 0.187E-02 2.58 1.0 T 4 -117.2491926 -0.116000E-04 0.644E-03 2.58 2.2 T 5 -117.2491936 -0.940574E-06 0.330E-03 2.58 4.3 T 6 -117.2491937 -0.842687E-07 0.138E-03 2.58 10.3 T 7 -117.2491937 -0.491083E-07 0.715E-04 2.58 19.8 T 8 -117.2491937 -0.791903E-08 0.460E-04 2.58 30.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.093 sec * total energy : -116.2589545 Eh change -0.3747155E-03 Eh gradient norm : 0.0182316 Eh/α predicted -0.5151903E-03 ( 37.49%) displ. norm : 0.2380948 α lambda -0.9361831E-03 maximum displ.: 0.1071766 α in ANC's #2, #1, #18, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2559593 -0.117256E+03 0.593E-02 2.59 0.0 T 2 -117.2559847 -0.253679E-04 0.361E-02 2.59 1.0 T 3 -117.2559859 -0.119386E-05 0.150E-02 2.59 1.0 T 4 -117.2559878 -0.193116E-05 0.312E-03 2.59 4.5 T 5 -117.2559880 -0.174510E-06 0.192E-03 2.59 7.4 T 6 -117.2559880 -0.593733E-07 0.948E-04 2.59 14.9 T 7 -117.2559880 -0.170560E-07 0.605E-04 2.59 23.4 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.094 sec * total energy : -116.2594496 Eh change -0.4951084E-03 Eh gradient norm : 0.0086905 Eh/α predicted -0.4946316E-03 ( -0.10%) displ. norm : 0.4362791 α lambda -0.4816450E-03 maximum displ.: 0.1953919 α in ANC's #2, #18, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2553293 -0.117255E+03 0.847E-02 2.59 0.0 T 2 -117.2553405 -0.111616E-04 0.510E-02 2.59 1.0 T 3 -117.2553374 0.305740E-05 0.153E-02 2.59 1.0 T 4 -117.2553449 -0.745931E-05 0.388E-03 2.59 3.6 T 5 -117.2553451 -0.202906E-06 0.218E-03 2.59 6.5 T 6 -117.2553451 -0.346140E-07 0.780E-04 2.59 18.1 T 7 -117.2553452 -0.119964E-07 0.516E-04 2.59 27.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.093 sec * total energy : -116.2597783 Eh change -0.3286669E-03 Eh gradient norm : 0.0089897 Eh/α predicted -0.2866630E-03 ( -12.78%) displ. norm : 0.3020354 α lambda -0.2499809E-03 maximum displ.: 0.1419527 α in ANC's #2, #18, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2543916 -0.117254E+03 0.595E-02 2.59 0.0 T 2 -117.2543971 -0.546560E-05 0.358E-02 2.59 1.0 T 3 -117.2543910 0.601623E-05 0.162E-02 2.59 1.0 T 4 -117.2544002 -0.917091E-05 0.275E-03 2.59 5.1 T 5 -117.2544003 -0.336920E-07 0.154E-03 2.59 9.2 T 6 -117.2544003 -0.359521E-07 0.741E-04 2.59 19.1 T 7 -117.2544003 -0.978781E-08 0.428E-04 2.59 33.0 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.093 sec * total energy : -116.2599507 Eh change -0.1723830E-03 Eh gradient norm : 0.0089492 Eh/α predicted -0.1363952E-03 ( -20.88%) displ. norm : 0.2080360 α lambda -0.2939044E-03 maximum displ.: 0.0930881 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2581488 -0.117258E+03 0.498E-02 2.59 0.0 T 2 -117.2581602 -0.114093E-04 0.303E-02 2.59 1.0 T 3 -117.2581588 0.139923E-05 0.162E-02 2.59 1.0 T 4 -117.2581638 -0.499099E-05 0.400E-03 2.59 3.5 T 5 -117.2581642 -0.404451E-06 0.181E-03 2.59 7.8 T 6 -117.2581642 -0.206023E-07 0.113E-03 2.59 12.5 T 7 -117.2581643 -0.337575E-07 0.636E-04 2.59 22.2 T 8 -117.2581643 -0.479247E-08 0.477E-04 2.59 29.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.093 sec * total energy : -116.2600972 Eh change -0.1465457E-03 Eh gradient norm : 0.0082586 Eh/α predicted -0.1533170E-03 ( 4.62%) displ. norm : 0.3190853 α lambda -0.2108639E-03 maximum displ.: 0.1531514 α in ANC's #2, #18, #1, ... * RMSD in coord.: 0.8325430 α energy gain -0.6384692E-02 Eh generating ANC from exact Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8557463704558000E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010102 0.010212 0.010457 0.010771 0.011037 0.011720 0.012250 0.012635 0.013981 0.014277 0.014872 Highest eigenvalues 2.013060 2.025654 2.033390 2.100666 2.336983 2.363128 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2550874 -0.117255E+03 0.640E-02 2.59 0.0 T 2 -117.2550958 -0.837576E-05 0.383E-02 2.59 1.0 T 3 -117.2550960 -0.205005E-06 0.928E-03 2.59 1.5 T 4 -117.2550979 -0.195143E-05 0.315E-03 2.59 4.5 T 5 -117.2550981 -0.145770E-06 0.180E-03 2.59 7.9 T 6 -117.2550981 -0.515796E-07 0.757E-04 2.59 18.7 T 7 -117.2550981 -0.102697E-07 0.468E-04 2.59 30.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.093 sec * total energy : -116.2601928 Eh change -0.9554637E-04 Eh gradient norm : 0.0073935 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0651385 α lambda -0.1133531E-03 maximum displ.: 0.0376643 α in ANC's #9, #19, #18, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2560900 -0.117256E+03 0.147E-02 2.59 0.0 T 2 -117.2560913 -0.124591E-05 0.964E-03 2.59 1.5 T 3 -117.2560914 -0.114370E-06 0.560E-03 2.59 2.5 T 4 -117.2560919 -0.505025E-06 0.123E-03 2.59 11.5 T 5 -117.2560919 -0.243668E-07 0.617E-04 2.59 22.9 T 6 -117.2560919 -0.731373E-08 0.337E-04 2.59 41.9 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.093 sec * total energy : -116.2603005 Eh change -0.1077281E-03 Eh gradient norm : 0.0041377 Eh/α predicted -0.6410771E-04 ( -40.49%) displ. norm : 0.2189259 α lambda -0.2735844E-03 maximum displ.: 0.1253365 α in ANC's #9, #19, #18, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2574273 -0.117257E+03 0.420E-02 2.58 0.0 T 2 -117.2574346 -0.731393E-05 0.273E-02 2.59 1.0 T 3 -117.2574335 0.112424E-05 0.161E-02 2.59 1.0 T 4 -117.2574390 -0.545668E-05 0.306E-03 2.59 4.6 T 5 -117.2574391 -0.992145E-07 0.177E-03 2.59 8.0 T 6 -117.2574392 -0.952205E-07 0.800E-04 2.59 17.7 T 7 -117.2574392 -0.132615E-07 0.378E-04 2.59 37.4 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.093 sec * total energy : -116.2604853 Eh change -0.1848145E-03 Eh gradient norm : 0.0034577 Eh/α predicted -0.1433521E-03 ( -22.43%) displ. norm : 0.2084220 α lambda -0.1363389E-03 maximum displ.: 0.1173554 α in ANC's #9, #19, #18, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2573816 -0.117257E+03 0.365E-02 2.58 0.0 T 2 -117.2573844 -0.276817E-05 0.229E-02 2.59 1.0 T 3 -117.2573817 0.263973E-05 0.112E-02 2.59 1.3 T 4 -117.2573860 -0.426932E-05 0.194E-03 2.59 7.3 T 5 -117.2573860 -0.217633E-07 0.119E-03 2.59 11.8 T 6 -117.2573861 -0.458619E-07 0.500E-04 2.59 28.3 T 7 -117.2573861 -0.422295E-08 0.234E-04 2.59 60.3 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.094 sec * total energy : -116.2605912 Eh change -0.1058375E-03 Eh gradient norm : 0.0052784 Eh/α predicted -0.7113089E-04 ( -32.79%) displ. norm : 0.2887957 α lambda -0.1534884E-03 maximum displ.: 0.1550596 α in ANC's #9, #18, #19, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2563667 -0.117256E+03 0.496E-02 2.59 0.0 T 2 -117.2563709 -0.422706E-05 0.307E-02 2.59 1.0 T 3 -117.2563715 -0.566493E-06 0.639E-03 2.59 2.2 T 4 -117.2563728 -0.130122E-05 0.271E-03 2.59 5.2 T 5 -117.2563729 -0.198459E-06 0.121E-03 2.59 11.7 T 6 -117.2563730 -0.169213E-07 0.483E-04 2.59 29.3 T 7 -117.2563730 -0.585443E-08 0.245E-04 2.59 57.7 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.093 sec * total energy : -116.2606823 Eh change -0.9109802E-04 Eh gradient norm : 0.0066817 Eh/α predicted -0.8314571E-04 ( -8.73%) displ. norm : 0.0741275 α lambda -0.6679877E-04 maximum displ.: 0.0318857 α in ANC's #9, #18, #19, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2566375 -0.117257E+03 0.151E-02 2.59 0.0 T 2 -117.2566385 -0.981702E-06 0.957E-03 2.59 1.5 T 3 -117.2566384 0.335295E-07 0.566E-03 2.59 2.5 T 4 -117.2566391 -0.649777E-06 0.111E-03 2.59 12.7 T 5 -117.2566391 -0.118850E-07 0.615E-04 2.59 23.0 T 6 -117.2566391 -0.834453E-08 0.309E-04 2.59 45.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.093 sec * total energy : -116.2607360 Eh change -0.5371362E-04 Eh gradient norm : 0.0045891 Eh/α predicted -0.3361956E-04 ( -37.41%) displ. norm : 0.1251920 α lambda -0.8865675E-04 maximum displ.: 0.0465421 α in ANC's #3, #9, #18, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2571560 -0.117257E+03 0.261E-02 2.59 0.0 T 2 -117.2571591 -0.305792E-05 0.165E-02 2.59 1.0 T 3 -117.2571590 0.181244E-07 0.975E-03 2.59 1.5 T 4 -117.2571609 -0.186770E-05 0.203E-03 2.59 7.0 T 5 -117.2571610 -0.419140E-07 0.108E-03 2.59 13.1 T 6 -117.2571610 -0.282789E-07 0.525E-04 2.59 26.9 T 7 -117.2571610 -0.565115E-08 0.296E-04 2.59 47.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.093 sec * total energy : -116.2607917 Eh change -0.5568245E-04 Eh gradient norm : 0.0024459 Eh/α predicted -0.4502354E-04 ( -19.14%) displ. norm : 0.1153372 α lambda -0.2969712E-04 maximum displ.: 0.0437574 α in ANC's #9, #19, #18, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2569371 -0.117257E+03 0.208E-02 2.59 0.0 T 2 -117.2569378 -0.668114E-06 0.127E-02 2.59 1.1 T 3 -117.2569371 0.653392E-06 0.539E-03 2.59 2.6 T 4 -117.2569382 -0.106938E-05 0.101E-03 2.59 14.0 T 5 -117.2569382 -0.851530E-08 0.519E-04 2.59 27.3 T 6 -117.2569382 -0.508524E-08 0.247E-04 2.59 57.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.094 sec * total energy : -116.2608142 Eh change -0.2257229E-04 Eh gradient norm : 0.0031161 Eh/α predicted -0.1508711E-04 ( -33.16%) displ. norm : 0.1386850 α lambda -0.4552378E-04 maximum displ.: 0.0650857 α in ANC's #3, #19, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2572144 -0.117257E+03 0.269E-02 2.59 0.0 T 2 -117.2572153 -0.879196E-06 0.162E-02 2.59 1.0 T 3 -117.2572148 0.431159E-06 0.477E-03 2.59 3.0 T 4 -117.2572156 -0.768784E-06 0.143E-03 2.59 9.9 T 5 -117.2572156 -0.425069E-07 0.713E-04 2.59 19.8 T 6 -117.2572156 -0.516805E-08 0.351E-04 2.59 40.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.093 sec * total energy : -116.2608442 Eh change -0.3001848E-04 Eh gradient norm : 0.0030815 Eh/α predicted -0.2321504E-04 ( -22.66%) displ. norm : 0.1421211 α lambda -0.2871517E-04 maximum displ.: 0.0603381 α in ANC's #3, #19, #9, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2567592 -0.117257E+03 0.263E-02 2.58 0.0 T 2 -117.2567602 -0.101536E-05 0.161E-02 2.58 1.0 T 3 -117.2567598 0.386524E-06 0.474E-03 2.58 3.0 T 4 -117.2567606 -0.816433E-06 0.117E-03 2.58 12.1 T 5 -117.2567606 -0.227559E-07 0.603E-04 2.58 23.4 T 6 -117.2567606 -0.254805E-08 0.251E-04 2.58 56.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.093 sec * total energy : -116.2608621 Eh change -0.1787696E-04 Eh gradient norm : 0.0026692 Eh/α predicted -0.1464887E-04 ( -18.06%) displ. norm : 0.0713439 α lambda -0.2157319E-04 maximum displ.: 0.0410565 α in ANC's #3, #6, #12, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2572855 -0.117257E+03 0.160E-02 2.58 0.0 T 2 -117.2572861 -0.617242E-06 0.973E-03 2.58 1.5 T 3 -117.2572856 0.459878E-06 0.494E-03 2.58 2.9 T 4 -117.2572863 -0.713169E-06 0.893E-04 2.58 15.8 T 5 -117.2572864 -0.184763E-07 0.409E-04 2.58 34.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.093 sec * total energy : -116.2608754 Eh change -0.1325915E-04 Eh gradient norm : 0.0018233 Eh/α predicted -0.1085277E-04 ( -18.15%) displ. norm : 0.0855213 α lambda -0.1002490E-04 maximum displ.: 0.0482335 α in ANC's #3, #19, #6, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2573717 -0.117257E+03 0.179E-02 2.58 0.0 T 2 -117.2573721 -0.436369E-06 0.108E-02 2.58 1.3 T 3 -117.2573716 0.521030E-06 0.465E-03 2.58 3.0 T 4 -117.2573724 -0.728707E-06 0.879E-04 2.58 16.1 T 5 -117.2573724 -0.113321E-07 0.423E-04 2.58 33.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.093 sec * total energy : -116.2608858 Eh change -0.1037494E-04 Eh gradient norm : 0.0016008 Eh/α predicted -0.5029676E-05 ( -51.52%) displ. norm : 0.0657080 α lambda -0.8858469E-05 maximum displ.: 0.0410495 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2575300 -0.117258E+03 0.144E-02 2.59 0.0 T 2 -117.2575301 -0.176009E-06 0.851E-03 2.59 1.7 T 3 -117.2575301 0.466847E-07 0.155E-03 2.59 9.1 T 4 -117.2575302 -0.906557E-07 0.595E-04 2.59 23.8 T 5 -117.2575302 -0.704379E-08 0.326E-04 2.59 43.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.093 sec * total energy : -116.2608953 Eh change -0.9514290E-05 Eh gradient norm : 0.0014396 Eh/α predicted -0.4438891E-05 ( -53.35%) displ. norm : 0.0988415 α lambda -0.7880449E-05 maximum displ.: 0.0599660 α in ANC's #3, #6, #19, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2572710 -0.117257E+03 0.206E-02 2.59 0.0 T 2 -117.2572712 -0.220862E-06 0.123E-02 2.59 1.2 T 3 -117.2572711 0.977058E-07 0.211E-03 2.59 6.7 T 4 -117.2572713 -0.190598E-06 0.697E-04 2.59 20.3 T 5 -117.2572713 -0.683239E-08 0.380E-04 2.59 37.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.093 sec * total energy : -116.2609037 Eh change -0.8439942E-05 Eh gradient norm : 0.0014235 Eh/α predicted -0.3962257E-05 ( -53.05%) displ. norm : 0.0945716 α lambda -0.8038617E-05 maximum displ.: 0.0601773 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2574164 -0.117257E+03 0.205E-02 2.59 0.0 T 2 -117.2574166 -0.203605E-06 0.121E-02 2.59 1.2 T 3 -117.2574166 0.413920E-08 0.155E-03 2.59 9.1 T 4 -117.2574167 -0.800541E-07 0.680E-04 2.59 20.8 T 5 -117.2574167 -0.791306E-08 0.345E-04 2.59 41.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.093 sec * total energy : -116.2609121 Eh change -0.8387603E-05 Eh gradient norm : 0.0014089 Eh/α predicted -0.4040471E-05 ( -51.83%) displ. norm : 0.0954684 α lambda -0.6641902E-05 maximum displ.: 0.0614927 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2573150 -0.117257E+03 0.202E-02 2.59 0.0 T 2 -117.2573152 -0.200996E-06 0.120E-02 2.59 1.2 T 3 -117.2573152 0.103116E-07 0.163E-03 2.59 8.7 T 4 -117.2573153 -0.887812E-07 0.675E-04 2.59 20.9 T 5 -117.2573153 -0.630502E-08 0.354E-04 2.59 40.0 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.094 sec * total energy : -116.2609196 Eh change -0.7505353E-05 Eh gradient norm : 0.0009337 Eh/α predicted -0.3338931E-05 ( -55.51%) displ. norm : 0.0761493 α lambda -0.5029507E-05 maximum displ.: 0.0510391 α in ANC's #3, #6, #2, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2573486 -0.117257E+03 0.159E-02 2.58 0.0 T 2 -117.2573488 -0.170553E-06 0.938E-03 2.58 1.5 T 3 -117.2573488 0.144479E-07 0.139E-03 2.58 10.2 T 4 -117.2573489 -0.704962E-07 0.551E-04 2.58 25.7 T 5 -117.2573489 -0.339858E-08 0.327E-04 2.58 43.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.093 sec * total energy : -116.2609251 Eh change -0.5497029E-05 Eh gradient norm : 0.0006343 Eh/α predicted -0.2524400E-05 ( -54.08%) displ. norm : 0.0521508 α lambda -0.2893035E-05 maximum displ.: 0.0352231 α in ANC's #3, #2, #6, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -117.2573516 -0.117257E+03 0.995E-03 2.58 0.0 T 2 -117.2573516 -0.630390E-07 0.587E-03 2.58 2.4 T 3 -117.2573516 0.960955E-08 0.878E-04 2.58 16.1 T 4 -117.2573517 -0.305365E-07 0.364E-04 2.58 38.9 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.093 sec * total energy : -116.2609285 Eh change -0.3384014E-05 Eh gradient norm : 0.0006732 Eh/α predicted -0.1448975E-05 ( -57.18%) displ. norm : 0.0467695 α lambda -0.2653515E-05 maximum displ.: 0.0300304 α in ANC's #3, #2, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 60 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0371060 Eh -23.2844 kcal/mol total RMSD : 1.2826873 a0 0.6788 Å total power (kW/mol): -1.6236963 (step) -7.3536 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.248 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.082 sec ( 0.620%) ANC generation ... 0 min, 0.018 sec ( 0.137%) coordinate transformation ... 0 min, 0.003 sec ( 0.023%) single point calculation ... 0 min, 13.006 sec ( 98.169%) optimization log ... 0 min, 0.018 sec ( 0.138%) hessian update ... 0 min, 0.003 sec ( 0.022%) rational function ... 0 min, 0.057 sec ( 0.433%) ================ final structure: ================ 50 xtb: 6.7.1 (edcfbbe) Cl -1.56013866198128 -0.65845715186345 -3.73576982116314 Cl -4.88722612464927 -4.02420599693899 -1.17121297619857 Cl -4.42870658153779 -1.80324240308066 -3.31155683129031 S 3.87806603261838 -5.87528793372371 -2.00136547947636 F 1.44659629863511 -3.26587743256664 1.87970212058952 F 0.93811752597551 -1.68536018042270 0.52018486643624 F -0.57654430195236 -2.53772607183196 1.78816674981296 F 10.55698256585823 -3.30592034263623 -4.50497162062811 F 11.47352827547695 -4.28842197766246 -6.17972772410026 F 10.93560317304673 -2.20736338853057 -6.31998288220858 O -0.17963309749264 -5.09197136780495 0.63306758353908 O 6.50420573909867 -8.64497949150334 -2.96217735310251 O 6.99496104886914 -4.18880916644163 -4.68680202628292 N 0.72387726118579 -6.07518141145948 0.37044175826784 N 6.32870451788834 -6.48246164273369 -3.52708073046907 N 8.74867871042546 -5.04871662110816 -5.81932683284785 C 0.17692317096636 -3.87533279296096 -0.04860145243254 C 1.44745471960397 -4.22398537289365 -0.84325421213570 C -0.97966067845744 -3.36085519736740 -0.87919516817688 C 1.63533455065546 -5.66600583475131 -0.42389792076844 C 0.49111594253902 -2.83660488171754 1.04951702811076 C 2.70833779987124 -6.48858229658327 -0.88068909241260 C -2.25396701373706 -3.86702049706802 -0.67255734622149 C -0.76466651994277 -2.36642071046507 -1.82431671221290 C 2.97528951137982 -7.79277702419321 -0.55011346649748 C 4.11414200537426 -8.31838743067074 -1.19061249922093 C 4.71982505417570 -7.39495727363768 -2.01861221465233 C -1.83043717763554 -1.88748375766160 -2.56958333529011 C -3.31533043372987 -3.38875480438446 -1.42438931900847 C -3.11602061049159 -2.39471627736857 -2.38231038025000 C 4.57766776819598 -9.71557778878173 -0.96441083373984 C 5.91589052359139 -7.58237886440926 -2.85634444416895 C 7.48823793129929 -6.51654340012567 -4.37694026974080 C 7.70445408636423 -5.13021905215458 -4.95516710874474 C 9.16314045189485 -3.78945730621485 -6.37654674719687 C 10.53586952255399 -3.38690165559750 -5.83753982538358 H 1.29435006389095 -4.14532284235035 -1.92018960741780 H 2.30540066486655 -3.61162729960936 -0.56190185736970 H -2.41493583048377 -4.63312155245264 0.06845359670959 H 0.21548316320809 -1.94571444933531 -1.98209748234044 H 2.35958149915059 -8.34497792172636 0.13571779469917 H 4.83882480214607 -9.84949349947923 0.08444607969359 H 3.77520851842263 -10.41212494768918 -1.20158901227435 H 5.44219961387878 -9.93540791279331 -1.58157239245416 H 5.88581514870390 -5.57594333316471 -3.44416392940614 H 8.37132718947735 -6.82508831196509 -3.80217369606986 H 7.34648510994169 -7.24815524097933 -5.18238038732345 H 9.33872666492702 -5.85124080610156 -5.97781209865915 H 9.22987085982211 -3.83210151370707 -7.46857033135915 H 8.42865554613255 -3.03622756931844 -6.07305315715544 Bond Distances (Angstroems) --------------------------- Cl1-C28=1.7157 Cl2-C29=1.7143 Cl3-C30=1.7136 S4-C22=1.7321 S4-C27=1.7373 F5-C21=1.3366 F6-C21=1.3436 F7-C21=1.3322 F8-C36=1.3352 F9-C36=1.3450 F10-C36=1.3356 O11-N14=1.3609 O11-C17=1.4394 O12-C32=1.2192 O13-C34=1.2090 N14-O11=1.3609 N14-C20=1.2764 N15-C32=1.3528 N15-C33=1.4380 N15-H45=1.0123 N16-C34=1.3579 N16-C35=1.4381 N16-H48=1.0086 C17-O11=1.4394 C17-C18=1.5386 C17-C19=1.5140 C17-C21=1.5439 C18-C17=1.5386 C18-C20=1.5135 C18-H37=1.0906 C18-H38=1.0910 C19-C17=1.5140 C19-C23=1.3866 C19-C24=1.3887 C20-N14=1.2764 C20-C18=1.5135 C20-C22=1.4271 C21-F5=1.3366 C21-F6=1.3436 C21-F7=1.3322 C21-C17=1.5439 C22-S4=1.7321 C22-C20=1.4271 C22-C25=1.3717 C23-C19=1.3866 C23-C29=1.3858 C23-H39=1.0779 C24-C19=1.3887 C24-C28=1.3859 C24-H40=1.0782 C25-C22=1.3717 C25-C26=1.4084 C25-H41=1.0744 C26-C25=1.4084 C26-C27=1.3803 C26-C31=1.4894 C27-S4=1.7373 C27-C26=1.3803 C27-C32=1.4722 C28-Cl1=1.7157 C28-C24=1.3859 C28-C30=1.3947 C29-Cl2=1.7143 C29-C23=1.3858 C29-C30=1.3948 C30-Cl3=1.7136 C30-C28=1.3947 C30-C29=1.3948 C31-C26=1.4894 C31-H42=1.0891 C31-H43=1.0887 C31-H44=1.0847 C32-O12=1.2192 C32-N15=1.3528 C32-C27=1.4722 C33-N15=1.4380 C33-C34=1.5176 C33-H46=1.0979 C33-H47=1.0973 C34-O13=1.2090 C34-N16=1.3579 C34-C33=1.5176 C35-N16=1.4381 C35-C36=1.5287 C35-H49=1.0949 C35-H50=1.0950 C36-F8=1.3352 C36-F9=1.3450 C36-F10=1.3356 C36-C35=1.5287 H37-C18=1.0906 H38-C18=1.0910 H39-C23=1.0779 H40-C24=1.0782 H41-C25=1.0744 H42-C31=1.0891 H43-C31=1.0887 H44-C31=1.0847 H45-N15=1.0123 H46-C33=1.0979 H47-C33=1.0973 H48-N16=1.0086 H49-C35=1.0949 H50-C35=1.0950 C H Rav=1.0883 sigma=0.0076 Rmin=1.0744 Rmax=1.0979 12 C C Rav=1.4468 sigma=0.0636 Rmin=1.3717 Rmax=1.5439 18 N H Rav=1.0105 sigma=0.0019 Rmin=1.0086 Rmax=1.0123 2 N C Rav=1.3726 sigma=0.0607 Rmin=1.2764 Rmax=1.4381 5 O C Rav=1.2892 sigma=0.1063 Rmin=1.2090 Rmax=1.4394 3 O N Rav=1.3609 sigma=0.0000 Rmin=1.3609 Rmax=1.3609 1 F C Rav=1.3380 sigma=0.0047 Rmin=1.3322 Rmax=1.3450 6 S C Rav=1.7347 sigma=0.0026 Rmin=1.7321 Rmax=1.7373 2 Cl C Rav=1.7145 sigma=0.0009 Rmin=1.7136 Rmax=1.7157 3 selected bond angles (degree) -------------------- C27-S4-C22= 91.37 selected dihedral angles (degree) --------------------------------- ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 182 : : # atomic orbitals 178 : : # shells 90 : : # electrons 196 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : 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 : : net charge 0 : : unpaired electrons 0 : ................................................... iter E dE RMSdq gap omega full diag 1 -117.2573517 -0.117257E+03 0.197E-04 2.58 0.0 T 2 -117.2573517 -0.294889E-09 0.142E-04 2.58 99.6 T 3 -117.2573517 -0.493813E-09 0.921E-05 2.58 153.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0779323 -29.3320 ... ... ... ... 92 2.0000 -0.4354398 -11.8489 93 2.0000 -0.4258841 -11.5889 94 2.0000 -0.4227649 -11.5040 95 2.0000 -0.4189512 -11.4002 96 2.0000 -0.4183775 -11.3846 97 2.0000 -0.4096950 -11.1484 98 2.0000 -0.4062125 -11.0536 (HOMO) 99 -0.3112430 -8.4694 (LUMO) 100 -0.2822342 -7.6800 101 -0.2777900 -7.5590 102 -0.2539262 -6.9097 103 -0.2503955 -6.8136 ... ... ... 178 0.6649283 18.0936 ------------------------------------------------------------- HL-Gap 0.0949696 Eh 2.5843 eV Fermi-level -0.3587277 Eh -9.7615 eV SCC (total) 0 d, 0 h, 0 min, 0.170 sec SCC setup ... 0 min, 0.001 sec ( 0.764%) Dispersion ... 0 min, 0.001 sec ( 0.778%) classical contributions ... 0 min, 0.000 sec ( 0.235%) integral evaluation ... 0 min, 0.031 sec ( 18.017%) iterations ... 0 min, 0.042 sec ( 24.487%) molecular gradient ... 0 min, 0.093 sec ( 54.861%) printout ... 0 min, 0.001 sec ( 0.828%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -116.260928488355 Eh :: :: gradient norm 0.000669678066 Eh/a0 :: :: HOMO-LUMO gap 2.584253248711 eV :: ::.................................................:: :: SCC energy -117.257697294693 Eh :: :: -> isotropic ES 0.181704404894 Eh :: :: -> anisotropic ES 0.000817238740 Eh :: :: -> anisotropic XC -0.013509487702 Eh :: :: -> dispersion -0.061926293855 Eh :: :: repulsion energy 0.996768806338 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0779323 -29.3320 ... ... ... ... 86 2.0000 -0.4571408 -12.4394 87 2.0000 -0.4494252 -12.2295 88 2.0000 -0.4464386 -12.1482 89 2.0000 -0.4438446 -12.0776 90 2.0000 -0.4421700 -12.0321 91 2.0000 -0.4382625 -11.9257 92 2.0000 -0.4354398 -11.8489 93 2.0000 -0.4258841 -11.5889 94 2.0000 -0.4227649 -11.5040 95 2.0000 -0.4189512 -11.4002 96 2.0000 -0.4183775 -11.3846 97 2.0000 -0.4096950 -11.1484 98 2.0000 -0.4062125 -11.0536 (HOMO) 99 -0.3112430 -8.4694 (LUMO) 100 -0.2822342 -7.6800 101 -0.2777900 -7.5590 102 -0.2539262 -6.9097 103 -0.2503955 -6.8136 104 -0.2351866 -6.3998 105 -0.1954663 -5.3189 106 -0.1827354 -4.9725 107 -0.1666511 -4.5348 108 -0.1617302 -4.4009 109 -0.1568924 -4.2693 ... ... ... 178 0.6649283 18.0936 ------------------------------------------------------------- HL-Gap 0.0949696 Eh 2.5843 eV Fermi-level -0.3587277 Eh -9.7615 eV # Z covCN q C6AA α(0) 1 17 Cl 1.000 -0.109 102.559 15.493 2 17 Cl 1.000 -0.105 102.424 15.483 3 17 Cl 1.016 -0.095 102.133 15.461 4 16 S 2.336 -0.030 142.277 20.076 5 9 F 0.791 -0.190 11.129 3.941 6 9 F 0.791 -0.206 11.298 3.971 7 9 F 0.790 -0.188 11.111 3.938 8 9 F 0.791 -0.192 11.155 3.945 9 9 F 0.791 -0.205 11.288 3.969 10 9 F 0.790 -0.193 11.166 3.947 11 8 O 1.789 -0.208 17.450 5.641 12 8 O 0.860 -0.442 22.536 6.365 13 8 O 0.858 -0.406 21.806 6.261 14 7 N 1.876 -0.084 23.622 7.205 15 7 N 2.696 -0.171 24.698 7.381 16 7 N 2.689 -0.175 24.797 7.396 17 6 C 3.837 0.123 18.549 6.127 18 6 C 3.821 -0.070 21.822 6.648 19 6 C 2.977 -0.005 28.132 8.700 20 6 C 2.965 0.081 26.188 8.394 21 6 C 3.333 0.481 17.395 6.611 22 6 C 2.988 0.019 27.588 8.616 23 6 C 2.961 -0.043 29.064 8.843 24 6 C 2.961 -0.054 29.345 8.885 25 6 C 3.108 -0.049 29.062 8.832 26 6 C 3.132 0.029 27.150 8.530 27 6 C 2.994 -0.022 28.533 8.762 28 6 C 2.921 0.091 25.977 8.358 29 6 C 2.920 0.092 25.956 8.355 30 6 C 2.956 0.078 26.267 8.406 31 6 C 3.756 -0.120 22.854 6.816 32 6 C 2.781 0.273 22.386 7.750 33 6 C 3.747 -0.021 21.008 6.538 34 6 C 2.757 0.275 22.356 7.743 35 6 C 3.744 -0.020 21.010 6.539 36 6 C 3.330 0.481 17.442 6.628 37 1 H 0.924 0.071 2.077 2.254 38 1 H 0.924 0.071 2.079 2.255 39 1 H 0.926 0.105 1.743 2.064 40 1 H 0.926 0.086 1.919 2.166 41 1 H 0.926 0.070 2.082 2.256 42 1 H 0.925 0.061 2.189 2.314 43 1 H 0.925 0.060 2.200 2.319 44 1 H 0.925 0.088 1.896 2.154 45 1 H 0.860 0.202 1.096 1.640 46 1 H 0.924 0.082 1.954 2.186 47 1 H 0.924 0.081 1.972 2.196 48 1 H 0.860 0.190 1.159 1.687 49 1 H 0.924 0.090 1.880 2.144 50 1 H 0.924 0.125 1.576 1.963 Mol. C6AA /au·bohr⁶ : 42953.367917 Mol. C8AA /au·bohr⁸ : 1175966.504450 Mol. α(0) /au : 316.149979 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 17 Cl 1.166 -- 28 C 1.014 2 17 Cl 1.172 -- 29 C 1.017 3 17 Cl 1.186 -- 30 C 1.022 4 16 S 2.627 -- 27 C 1.143 22 C 1.143 5 9 F 1.088 -- 21 C 0.960 6 9 F 1.071 -- 21 C 0.944 7 9 F 1.093 -- 21 C 0.965 8 9 F 1.087 -- 36 C 0.960 9 9 F 1.071 -- 36 C 0.944 10 9 F 1.084 -- 36 C 0.959 11 8 O 2.207 -- 14 N 1.047 17 C 0.949 12 8 O 1.992 -- 32 C 1.632 15 N 0.193 13 8 O 2.044 -- 34 C 1.711 16 N 0.189 14 7 N 3.017 -- 20 C 1.711 11 O 1.047 15 7 N 3.434 -- 32 C 1.232 33 C 1.011 45 H 0.912 12 O 0.193 16 7 N 3.419 -- 34 C 1.220 35 C 1.015 48 H 0.936 13 O 0.189 17 6 C 3.952 -- 18 C 0.977 19 C 0.975 11 O 0.949 21 C 0.904 18 6 C 3.988 -- 20 C 0.985 17 C 0.977 38 H 0.960 37 H 0.958 19 6 C 3.984 -- 23 C 1.411 24 C 1.403 17 C 0.975 20 6 C 3.978 -- 14 N 1.711 22 C 1.136 18 C 0.985 21 6 C 3.834 -- 7 F 0.965 5 F 0.960 6 F 0.944 17 C 0.904 22 6 C 3.953 -- 25 C 1.492 4 S 1.143 20 C 1.136 23 6 C 3.981 -- 19 C 1.411 29 C 1.396 39 H 0.956 24 6 C 3.984 -- 19 C 1.403 28 C 1.400 40 H 0.960 25 6 C 3.984 -- 22 C 1.492 26 C 1.299 41 H 0.959 26 6 C 3.985 -- 27 C 1.485 25 C 1.299 31 C 1.030 27 6 C 3.929 -- 26 C 1.485 4 S 1.143 32 C 1.033 28 6 C 3.935 -- 24 C 1.400 30 C 1.351 1 Cl 1.014 29 6 C 3.936 -- 23 C 1.396 30 C 1.352 2 Cl 1.017 30 6 C 3.935 -- 29 C 1.352 28 C 1.351 3 Cl 1.022 31 6 C 3.988 -- 26 C 1.030 44 H 0.972 43 H 0.965 42 H 0.963 32 6 C 3.956 -- 12 O 1.632 15 N 1.232 27 C 1.033 33 6 C 3.979 -- 15 N 1.011 34 C 0.966 47 H 0.945 46 H 0.943 34 6 C 3.951 -- 13 O 1.711 16 N 1.220 33 C 0.966 35 6 C 3.962 -- 16 N 1.015 49 H 0.959 50 H 0.952 36 C 0.943 36 6 C 3.839 -- 8 F 0.960 10 F 0.959 9 F 0.944 35 C 0.943 37 1 H 0.995 -- 18 C 0.958 38 1 H 0.995 -- 18 C 0.960 39 1 H 0.989 -- 23 C 0.956 40 1 H 0.992 -- 24 C 0.960 41 1 H 0.994 -- 25 C 0.959 42 1 H 0.996 -- 31 C 0.963 43 1 H 0.996 -- 31 C 0.965 44 1 H 0.992 -- 31 C 0.972 45 1 H 0.959 -- 15 N 0.912 46 1 H 0.992 -- 33 C 0.943 47 1 H 0.993 -- 33 C 0.945 48 1 H 0.964 -- 16 N 0.936 49 1 H 0.992 -- 35 C 0.959 50 1 H 0.984 -- 35 C 0.952 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.204 -1.137 -1.663 full: 0.998 -0.829 -1.955 5.963 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -25.901 -21.734 8.973 -32.559 27.699 16.927 q+dip: -17.791 -22.035 -2.937 -30.396 31.052 20.728 full: -18.339 -22.310 -3.036 -29.580 32.424 21.375 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 596.7582320 center of mass at/Å : 2.5438513 -4.3016258 -2.2738970 moments of inertia/u·Å² : 0.4431608E+04 0.1715092E+05 0.1929471E+05 rotational constants/cm⁻¹ : 0.3803954E-02 0.9828997E-03 0.8736921E-03 * 48 selected distances # Z # Z value/Å 11 8 O 14 7 N 1.3608841 11 8 O 17 6 C 1.4394495 17 6 C 18 6 C 1.5385976 14 7 N 20 6 C 1.2763835 5 9 F 21 6 C 1.3365722 6 9 F 21 6 C 1.3436397 7 9 F 21 6 C 1.3322277 17 6 C 21 6 C 1.5438709 4 16 S 22 6 C 1.7321404 20 6 C 22 6 C 1.4271043 19 6 C 23 6 C 1.3866360 19 6 C 24 6 C 1.3886603 22 6 C 25 6 C 1.3716660 25 6 C 26 6 C 1.4083645 4 16 S 27 6 C 1.7373115 (max) 26 6 C 27 6 C 1.3802750 1 17 Cl 28 6 C 1.7156804 24 6 C 28 6 C 1.3858825 2 17 Cl 29 6 C 1.7142792 23 6 C 29 6 C 1.3858146 3 17 Cl 30 6 C 1.7136176 28 6 C 30 6 C 1.3946616 29 6 C 30 6 C 1.3947939 26 6 C 31 6 C 1.4893504 12 8 O 32 6 C 1.2191947 15 7 N 32 6 C 1.3528196 15 7 N 33 6 C 1.4380337 13 8 O 34 6 C 1.2089884 16 7 N 34 6 C 1.3578734 16 7 N 35 6 C 1.4380567 8 9 F 36 6 C 1.3351937 9 9 F 36 6 C 1.3450040 10 9 F 36 6 C 1.3356082 35 6 C 36 6 C 1.5287135 18 6 C 37 1 H 1.0906048 18 6 C 38 1 H 1.0909688 23 6 C 39 1 H 1.0779236 24 6 C 40 1 H 1.0782310 25 6 C 41 1 H 1.0744240 31 6 C 42 1 H 1.0891453 31 6 C 43 1 H 1.0887481 31 6 C 44 1 H 1.0847254 15 7 N 45 1 H 1.0123250 33 6 C 46 1 H 1.0979087 33 6 C 47 1 H 1.0973075 16 7 N 48 1 H 1.0086225 (min) 35 6 C 49 1 H 1.0948914 35 6 C 50 1 H 1.0949574 * 9 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 12 1.0883197 1.0979087 1.0744240 6 C 6 C 14 1.4303137 1.5438709 1.3716660 1 H 7 N 2 1.0104737 1.0123250 1.0086225 6 C 7 N 5 1.3726334 1.4380567 1.2763835 6 C 8 O 3 1.2892109 1.4394495 1.2089884 7 N 8 O 1 1.3608841 1.3608841 1.3608841 6 C 9 F 6 1.3380409 1.3450040 1.3322277 6 C 16 S 2 1.7347259 1.7373115 1.7321404 6 C 17 Cl 3 1.7145257 1.7156804 1.7136176 optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -116.260928488355 Eh | | GRADIENT NORM 0.000669678066 Eh/α | | HOMO-LUMO GAP 2.584253248711 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2026/05/25 at 09:44:03.278 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 13.838 sec * cpu-time: 0 d, 0 h, 0 min, 53.069 sec * ratio c/w: 3.835 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.349 sec * cpu-time: 0 d, 0 h, 0 min, 1.344 sec * ratio c/w: 3.852 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.422 sec * cpu-time: 0 d, 0 h, 0 min, 51.476 sec * ratio c/w: 3.835 speedup