----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.6.1 (8d0f1dd) compiled by 'conda@1efc2f54142f' on 2023-08-01 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 2023/12/23 at 22:10:45.766 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb Mol1_C_XTB.sdf --input Mol1_C_XTB.xcontrol --acc 0.05 coordinate file : Mol1_C_XTB.sdf omp threads : 10 ID Z sym. atoms 1 44 Ru 1 2 6 C 2, 4, 6, 13, 15, 16, 20, 24 3 1 H 3, 5, 7-10, 18, 19, 21-23, 25-27 4 17 Cl 11, 12 5 7 N 14, 17 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -1- set_rdsetbl: Set-blocks will become obsolete in xtb 6.0 and newer ######################################################################## ------------------------------------------------- | 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 84 : : # atomic orbitals 81 : : # shells 43 : : # electrons 78 : : max. iterations 1000 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.0500000 : : -> integral cutoff 0.3801030E+02 : : -> integral neglect 0.5000000E-09 : : -> SCF convergence 0.5000000E-07 Eh : : -> wf. convergence 0.5000000E-05 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -42.8544163 -0.428544E+02 0.387E-05 1.61 0.0 T 2 -42.8544163 0.894218E-10 0.774E-05 1.61 248.6 T 3 -42.8544163 -0.984102E-10 0.183E-05 1.61 1050.4 T 4 -42.8544163 -0.384404E-11 0.827E-06 1.61 2328.3 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0204942 -27.7691 ... ... ... ... 33 2.0000 -0.3848846 -10.4732 34 2.0000 -0.3819995 -10.3947 35 2.0000 -0.3788103 -10.3080 36 2.0000 -0.3787154 -10.3054 37 2.0000 -0.3781110 -10.2889 38 2.0000 -0.3475773 -9.4581 39 2.0000 -0.3438562 -9.3568 (HOMO) 40 -0.2845159 -7.7421 (LUMO) 41 -0.2777432 -7.5578 42 -0.2306881 -6.2773 43 -0.2299552 -6.2574 44 -0.2173832 -5.9153 ... ... ... 81 2.4248085 65.9824 ------------------------------------------------------------- HL-Gap 0.0593403 Eh 1.6147 eV Fermi-level -0.3141861 Eh -8.5494 eV SCC (total) 0 d, 0 h, 0 min, 0.342 sec SCC setup ... 0 min, 0.022 sec ( 6.503%) Dispersion ... 0 min, 0.000 sec ( 0.072%) classical contributions ... 0 min, 0.001 sec ( 0.153%) integral evaluation ... 0 min, 0.001 sec ( 0.423%) iterations ... 0 min, 0.203 sec ( 59.182%) molecular gradient ... 0 min, 0.115 sec ( 33.577%) printout ... 0 min, 0.000 sec ( 0.076%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -42.459940635243 Eh :: :: gradient norm 0.108269070154 Eh/a0 :: :: HOMO-LUMO gap 1.614731661928 eV :: ::.................................................:: :: SCC energy -42.854416250512 Eh :: :: -> isotropic ES 0.045941285599 Eh :: :: -> anisotropic ES -0.003192915415 Eh :: :: -> anisotropic XC 0.016302555836 Eh :: :: -> dispersion -0.030277384194 Eh :: :: repulsion energy 0.394054653568 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- Optimization log is written to 'Mol1_C_xtbtrj.xyz' ................................................... : SETUP : :.................................................: : optimization level tight : : max. optcycles 200 : : ANC micro-cycles 20 : : degrees of freedom 75 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.1000000E-05 Eh : : grad. convergence 0.8000000E-03 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 read Hessian ... Shifting diagonal of input Hessian by 8.3642311369800069E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010022 0.010185 0.011853 0.012641 0.012729 0.013667 0.014623 0.015668 0.019283 0.021292 0.023928 Highest eigenvalues 0.797168 0.810983 0.822800 0.847531 0.884510 1.194749 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.8544163 -0.428544E+02 0.405E-06 1.61 0.0 T 2 -42.8544163 -0.497380E-13 0.562E-06 1.61 3423.7 T 3 -42.8544163 -0.241585E-12 0.122E-06 1.61 15774.1 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.115 sec * total energy : -42.4599406 Eh change -0.2273737E-12 Eh gradient norm : 0.1081563 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.5106307 α lambda -0.3863857E-01 maximum displ.: 0.1701692 α in ANC's #14, #1, #54, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9066340 -0.429066E+02 0.747E-01 1.21 0.0 T 2 -42.9074966 -0.862630E-03 0.626E-01 1.23 1.0 T 3 -42.9078564 -0.359780E-03 0.312E-01 1.25 1.0 T 4 -42.9052118 0.264465E-02 0.491E-01 1.20 1.0 T 5 -42.9081063 -0.289455E-02 0.141E-01 1.24 1.0 T 6 -42.9077542 0.352093E-03 0.169E-01 1.22 1.0 T 7 -42.9082260 -0.471817E-03 0.331E-02 1.24 1.0 T 8 -42.9082286 -0.259458E-05 0.305E-02 1.24 1.0 T 9 -42.9082332 -0.454933E-05 0.193E-02 1.24 1.0 T 10 -42.9082355 -0.230236E-05 0.141E-02 1.24 1.4 T 11 -42.9082377 -0.223871E-05 0.566E-03 1.24 3.4 T 12 -42.9082381 -0.349331E-06 0.298E-03 1.24 6.5 T 13 -42.9082381 -0.642154E-07 0.220E-03 1.24 8.8 T 14 -42.9082382 -0.432529E-07 0.139E-03 1.24 13.9 T 15 -42.9082382 -0.205650E-07 0.904E-04 1.24 21.3 T 16 -42.9082382 -0.268577E-08 0.605E-04 1.24 31.8 T 17 -42.9082382 -0.428344E-08 0.260E-04 1.24 74.0 T 18 -42.9082382 -0.259980E-09 0.137E-04 1.24 140.0 T 19 -42.9082382 -0.802487E-10 0.731E-05 1.24 263.3 T 20 -42.9082382 -0.307026E-10 0.287E-05 1.24 670.3 T 21 -42.9082382 -0.482459E-11 0.178E-05 1.24 1084.2 T SCC iter. ... 0 min, 0.770 sec gradient ... 0 min, 0.116 sec * total energy : -42.4714909 Eh change -0.1155026E-01 Eh gradient norm : 0.0377002 Eh/α predicted -0.2435750E-01 ( 110.88%) displ. norm : 0.3244452 α lambda -0.6855933E-02 maximum displ.: 0.1622970 α in ANC's #14, #22, #13, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9240951 -0.429241E+02 0.420E-01 1.17 0.0 T 2 -42.9185891 0.550607E-02 0.760E-01 1.26 1.0 T 3 -42.9247989 -0.620984E-02 0.232E-01 1.19 1.0 T 4 -42.9248716 -0.727116E-04 0.176E-01 1.21 1.0 T 5 -42.9250374 -0.165826E-03 0.113E-01 1.20 1.0 T 6 -42.9251496 -0.112185E-03 0.474E-02 1.20 1.0 T 7 -42.9251709 -0.212263E-04 0.171E-02 1.21 1.1 T 8 -42.9251722 -0.129187E-05 0.125E-02 1.21 1.5 T 9 -42.9251729 -0.707119E-06 0.814E-03 1.21 2.4 T 10 -42.9251728 0.720025E-07 0.774E-03 1.21 2.5 T 11 -42.9251735 -0.667034E-06 0.181E-03 1.21 10.6 T 12 -42.9251735 -0.326723E-07 0.118E-03 1.21 16.3 T 13 -42.9251735 -0.620443E-08 0.593E-04 1.21 32.4 T 14 -42.9251735 -0.264301E-08 0.337E-04 1.21 57.1 T 15 -42.9251735 -0.932062E-09 0.242E-04 1.21 79.5 T 16 -42.9251735 -0.287343E-09 0.179E-04 1.21 107.8 T 17 -42.9251735 -0.357680E-09 0.108E-04 1.21 178.1 T 18 -42.9251735 -0.193921E-09 0.492E-05 1.21 391.2 T 19 -42.9251735 -0.931522E-11 0.361E-05 1.21 532.8 T SCC iter. ... 0 min, 1.261 sec gradient ... 0 min, 0.115 sec * total energy : -42.4755548 Eh change -0.4063863E-02 Eh gradient norm : 0.0156168 Eh/α predicted -0.3789089E-02 ( -6.76%) displ. norm : 0.2372619 α lambda -0.1481487E-02 maximum displ.: 0.1232608 α in ANC's #2, #1, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9204184 -0.429204E+02 0.184E-01 1.18 0.0 T 2 -42.9195029 0.915467E-03 0.285E-01 1.22 1.0 T 3 -42.9204267 -0.923704E-03 0.131E-01 1.19 1.0 T 4 -42.9205755 -0.148853E-03 0.597E-02 1.20 1.0 T 5 -42.9205600 0.155118E-04 0.373E-02 1.19 1.0 T 6 -42.9205844 -0.244429E-04 0.106E-02 1.20 1.8 T 7 -42.9205846 -0.180292E-06 0.800E-03 1.20 2.4 T 8 -42.9205850 -0.337095E-06 0.560E-03 1.20 3.4 T 9 -42.9205852 -0.235792E-06 0.380E-03 1.20 5.1 T 10 -42.9205854 -0.162134E-06 0.179E-03 1.20 10.8 T 11 -42.9205854 -0.225591E-07 0.102E-03 1.20 18.8 T 12 -42.9205854 -0.659289E-08 0.687E-04 1.20 28.0 T 13 -42.9205854 -0.404654E-08 0.444E-04 1.20 43.4 T 14 -42.9205854 -0.150424E-08 0.285E-04 1.20 67.5 T 15 -42.9205854 -0.105413E-08 0.151E-04 1.20 127.2 T 16 -42.9205854 0.148489E-09 0.130E-04 1.20 148.6 T 17 -42.9205854 -0.286200E-09 0.470E-05 1.20 409.5 T 18 -42.9205854 -0.138414E-10 0.191E-05 1.20 1009.9 T SCC iter. ... 0 min, 0.560 sec gradient ... 0 min, 0.115 sec * total energy : -42.4763630 Eh change -0.8081947E-03 Eh gradient norm : 0.0060953 Eh/α predicted -0.7824889E-03 ( -3.18%) displ. norm : 0.1739133 α lambda -0.3420509E-03 maximum displ.: 0.1224313 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9212239 -0.429212E+02 0.100E-01 1.18 0.0 T 2 -42.9212268 -0.290588E-05 0.861E-02 1.19 1.0 T 3 -42.9212401 -0.132996E-04 0.361E-02 1.18 1.0 T 4 -42.9212257 0.144338E-04 0.424E-02 1.19 1.0 T 5 -42.9212287 -0.298424E-05 0.314E-02 1.18 1.0 T 6 -42.9212434 -0.147433E-04 0.107E-02 1.18 1.8 T 7 -42.9212447 -0.126002E-05 0.584E-03 1.18 3.3 T 8 -42.9212449 -0.210939E-06 0.615E-03 1.18 3.1 T 9 -42.9212452 -0.261868E-06 0.267E-03 1.18 7.2 T 10 -42.9212452 -0.531420E-07 0.161E-03 1.18 11.9 T 11 -42.9212452 -0.208069E-07 0.589E-04 1.18 32.7 T 12 -42.9212452 0.235772E-08 0.598E-04 1.18 32.2 T 13 -42.9212452 -0.451716E-08 0.325E-04 1.18 59.2 T 14 -42.9212452 -0.108482E-08 0.151E-04 1.18 127.3 T 15 -42.9212452 -0.185267E-09 0.121E-04 1.18 159.0 T 16 -42.9212452 -0.704787E-10 0.647E-05 1.18 297.6 T 17 -42.9212452 -0.238671E-10 0.170E-05 1.18 1132.0 T 18 -42.9212452 -0.103029E-11 0.831E-06 1.18 2317.1 T SCC iter. ... 0 min, 0.474 sec gradient ... 0 min, 0.131 sec * total energy : -42.4766135 Eh change -0.2505218E-03 Eh gradient norm : 0.0025278 Eh/α predicted -0.1762080E-03 ( -29.66%) displ. norm : 0.1981303 α lambda -0.2317094E-03 maximum displ.: 0.1485190 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9211419 -0.429211E+02 0.871E-02 1.18 0.0 T 2 -42.9211458 -0.387022E-05 0.614E-02 1.18 1.0 T 3 -42.9211507 -0.492096E-05 0.251E-02 1.18 1.0 T 4 -42.9211467 0.401109E-05 0.243E-02 1.18 1.0 T 5 -42.9211492 -0.248632E-05 0.165E-02 1.18 1.2 T 6 -42.9211492 -0.280129E-07 0.147E-02 1.18 1.3 T 7 -42.9211522 -0.294502E-05 0.443E-03 1.18 4.3 T 8 -42.9211522 -0.245111E-07 0.491E-03 1.18 3.9 T 9 -42.9211524 -0.198624E-06 0.205E-03 1.18 9.4 T 10 -42.9211524 -0.205149E-07 0.121E-03 1.18 15.9 T 11 -42.9211524 -0.132053E-07 0.447E-04 1.18 43.0 T 12 -42.9211524 -0.316149E-09 0.430E-04 1.18 44.7 T 13 -42.9211524 -0.181230E-08 0.240E-04 1.18 80.2 T 14 -42.9211524 -0.648527E-09 0.145E-04 1.18 132.8 T 15 -42.9211524 -0.970246E-10 0.117E-04 1.18 164.8 T 16 -42.9211524 -0.802487E-10 0.272E-05 1.18 708.6 T 17 -42.9211524 -0.755307E-11 0.119E-05 1.18 1617.4 T SCC iter. ... 0 min, 1.000 sec gradient ... 0 min, 0.021 sec * total energy : -42.4767954 Eh change -0.1818879E-03 Eh gradient norm : 0.0020482 Eh/α predicted -0.1204088E-03 ( -33.80%) displ. norm : 0.1867484 α lambda -0.1653983E-03 maximum displ.: 0.1418037 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9212079 -0.429212E+02 0.695E-02 1.18 0.0 T 2 -42.9212092 -0.125425E-05 0.421E-02 1.18 1.0 T 3 -42.9212066 0.255362E-05 0.270E-02 1.18 1.0 T 4 -42.9211751 0.315340E-04 0.478E-02 1.17 1.0 T 5 -42.9212102 -0.351587E-04 0.132E-02 1.18 1.5 T 6 -42.9212121 -0.185421E-05 0.606E-03 1.18 3.2 T 7 -42.9212122 -0.144413E-06 0.315E-03 1.18 6.1 T 8 -42.9212122 0.937064E-10 0.300E-03 1.18 6.4 T 9 -42.9212123 -0.102158E-06 0.831E-04 1.18 23.2 T 10 -42.9212124 -0.344812E-08 0.629E-04 1.18 30.6 T 11 -42.9212124 -0.240251E-08 0.782E-05 1.18 246.2 T 12 -42.9212124 -0.949285E-11 0.655E-05 1.18 293.6 T 13 -42.9212124 -0.213092E-10 0.490E-05 1.18 392.9 T 14 -42.9212124 -0.957812E-11 0.312E-05 1.18 617.7 T SCC iter. ... 0 min, 0.557 sec gradient ... 0 min, 0.115 sec * total energy : -42.4769392 Eh change -0.1437938E-03 Eh gradient norm : 0.0018951 Eh/α predicted -0.8558680E-04 ( -40.48%) displ. norm : 0.2968213 α lambda -0.1659079E-03 maximum displ.: 0.2234683 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9213431 -0.429213E+02 0.105E-01 1.18 0.0 T 2 -42.9213430 0.124763E-06 0.645E-02 1.18 1.0 T 3 -42.9213290 0.139419E-04 0.511E-02 1.19 1.0 T 4 -42.9212607 0.683013E-04 0.776E-02 1.18 1.0 T 5 -42.9213445 -0.837816E-04 0.238E-02 1.18 1.0 T 6 -42.9213521 -0.764674E-05 0.671E-03 1.18 2.9 T 7 -42.9213522 -0.976536E-07 0.523E-03 1.18 3.7 T 8 -42.9213524 -0.199360E-06 0.314E-03 1.18 6.1 T 9 -42.9213526 -0.117483E-06 0.198E-03 1.18 9.7 T 10 -42.9213526 -0.172330E-07 0.862E-04 1.18 22.3 T 11 -42.9213526 -0.398964E-08 0.490E-04 1.18 39.3 T 12 -42.9213526 -0.106316E-08 0.325E-04 1.18 59.3 T 13 -42.9213526 -0.850193E-09 0.220E-04 1.18 87.5 T 14 -42.9213526 -0.548702E-09 0.122E-04 1.18 158.0 T 15 -42.9213526 -0.632241E-10 0.888E-05 1.18 216.8 T 16 -42.9213526 -0.582929E-10 0.432E-05 1.18 445.6 T 17 -42.9213526 -0.372538E-10 0.223E-05 1.18 864.5 T SCC iter. ... 0 min, 0.320 sec gradient ... 0 min, 0.003 sec * total energy : -42.4771518 Eh change -0.2126557E-03 Eh gradient norm : 0.0017267 Eh/α predicted -0.8620560E-04 ( -59.46%) displ. norm : 0.3288904 α lambda -0.1638000E-03 maximum displ.: 0.2470596 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9216090 -0.429216E+02 0.116E-01 1.18 0.0 T 2 -42.9216153 -0.626503E-05 0.759E-02 1.18 1.0 T 3 -42.9216180 -0.270419E-05 0.384E-02 1.19 1.0 T 4 -42.9215690 0.489975E-04 0.580E-02 1.18 1.0 T 5 -42.9216141 -0.450702E-04 0.215E-02 1.18 1.0 T 6 -42.9216205 -0.644964E-05 0.770E-03 1.18 2.5 T 7 -42.9216209 -0.322945E-06 0.561E-03 1.19 3.4 T 8 -42.9216211 -0.282932E-06 0.306E-03 1.19 6.3 T 9 -42.9216212 -0.105302E-06 0.129E-03 1.19 14.9 T 10 -42.9216212 -0.637167E-08 0.111E-03 1.19 17.4 T 11 -42.9216213 -0.605338E-08 0.499E-04 1.19 38.5 T 12 -42.9216213 -0.127080E-08 0.369E-04 1.19 52.2 T 13 -42.9216213 -0.115534E-08 0.233E-04 1.19 82.5 T 14 -42.9216213 -0.595911E-09 0.136E-04 1.19 141.9 T 15 -42.9216213 -0.663931E-10 0.917E-05 1.19 209.8 T 16 -42.9216213 -0.164391E-09 0.301E-05 1.19 639.2 T 17 -42.9216213 -0.429168E-11 0.193E-05 1.19 997.6 T SCC iter. ... 0 min, 0.031 sec gradient ... 0 min, 0.003 sec * total energy : -42.4773651 Eh change -0.2133249E-03 Eh gradient norm : 0.0017214 Eh/α predicted -0.8584319E-04 ( -59.76%) displ. norm : 0.4187462 α lambda -0.1759477E-03 maximum displ.: 0.3129293 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9216036 -0.429216E+02 0.155E-01 1.18 0.0 T 2 -42.9216176 -0.139175E-04 0.110E-01 1.18 1.0 T 3 -42.9216267 -0.913796E-05 0.474E-02 1.18 1.0 T 4 -42.9216250 0.170608E-05 0.211E-02 1.18 1.0 T 5 -42.9216071 0.178784E-04 0.387E-02 1.18 1.0 T 6 -42.9216274 -0.202679E-04 0.111E-02 1.18 1.7 T 7 -42.9216283 -0.929774E-06 0.737E-03 1.18 2.6 T 8 -42.9216287 -0.382384E-06 0.535E-03 1.18 3.6 T 9 -42.9216289 -0.222174E-06 0.233E-03 1.18 8.2 T 10 -42.9216290 -0.423726E-07 0.128E-03 1.18 15.1 T 11 -42.9216290 -0.101420E-07 0.514E-04 1.18 37.4 T 12 -42.9216290 -0.186822E-08 0.404E-04 1.18 47.6 T 13 -42.9216290 -0.111734E-08 0.297E-04 1.18 64.7 T 14 -42.9216290 -0.917332E-09 0.162E-04 1.18 118.5 T 15 -42.9216290 -0.188216E-09 0.114E-04 1.18 169.5 T 16 -42.9216290 -0.191740E-09 0.480E-05 1.18 401.1 T 17 -42.9216290 -0.187512E-10 0.247E-05 1.18 778.6 T SCC iter. ... 0 min, 0.031 sec gradient ... 0 min, 0.003 sec * total energy : -42.4775825 Eh change -0.2173684E-03 Eh gradient norm : 0.0023186 Eh/α predicted -0.9483440E-04 ( -56.37%) displ. norm : 0.3399200 α lambda -0.1716482E-03 maximum displ.: 0.2569127 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9220666 -0.429221E+02 0.114E-01 1.17 0.0 T 2 -42.9220743 -0.775512E-05 0.798E-02 1.17 1.0 T 3 -42.9220790 -0.469661E-05 0.369E-02 1.17 1.0 T 4 -42.9220792 -0.174001E-06 0.196E-02 1.18 1.0 T 5 -42.9220784 0.823551E-06 0.143E-02 1.17 1.3 T 6 -42.9220784 -0.656468E-07 0.117E-02 1.18 1.7 T 7 -42.9220802 -0.178636E-05 0.524E-03 1.17 3.7 T 8 -42.9220803 -0.836779E-07 0.522E-03 1.18 3.7 T 9 -42.9220805 -0.212896E-06 0.131E-03 1.17 14.7 T 10 -42.9220805 -0.941768E-08 0.872E-04 1.17 22.1 T 11 -42.9220805 -0.526644E-08 0.369E-04 1.17 52.1 T 12 -42.9220805 -0.629107E-09 0.271E-04 1.17 71.0 T 13 -42.9220805 -0.523912E-09 0.210E-04 1.17 91.5 T 14 -42.9220805 -0.416897E-09 0.116E-04 1.17 165.8 T 15 -42.9220805 -0.703722E-10 0.702E-05 1.17 274.1 T 16 -42.9220805 -0.100158E-09 0.208E-05 1.17 923.8 T 17 -42.9220805 -0.465405E-11 0.160E-05 1.17 1204.1 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.003 sec * total energy : -42.4777232 Eh change -0.1407387E-03 Eh gradient norm : 0.0018945 Eh/α predicted -0.9574728E-04 ( -31.97%) displ. norm : 0.7009412 α lambda -0.1767896E-03 maximum displ.: 0.5260499 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9201467 -0.429201E+02 0.230E-01 1.16 0.0 T 2 -42.9201758 -0.290146E-04 0.159E-01 1.16 1.0 T 3 -42.9201882 -0.124522E-04 0.757E-02 1.17 1.0 T 4 -42.9198284 0.359764E-03 0.154E-01 1.15 1.0 T 5 -42.9201730 -0.344587E-03 0.451E-02 1.16 1.0 T 6 -42.9202055 -0.324418E-04 0.157E-02 1.17 1.2 T 7 -42.9202060 -0.518316E-06 0.134E-02 1.17 1.4 T 8 -42.9202074 -0.140858E-05 0.834E-03 1.17 2.3 T 9 -42.9202078 -0.353554E-06 0.382E-03 1.17 5.0 T 10 -42.9202079 -0.122131E-06 0.169E-03 1.17 11.4 T 11 -42.9202079 -0.183204E-07 0.858E-04 1.17 22.4 T 12 -42.9202079 -0.447812E-08 0.532E-04 1.17 36.2 T 13 -42.9202079 -0.181688E-08 0.414E-04 1.17 46.5 T 14 -42.9202079 -0.217602E-08 0.227E-04 1.17 84.9 T 15 -42.9202079 -0.143089E-09 0.152E-04 1.17 126.3 T 16 -42.9202079 -0.410395E-09 0.666E-05 1.17 288.8 T 17 -42.9202079 -0.638494E-10 0.169E-05 1.17 1141.4 T 18 -42.9202079 -0.191136E-11 0.684E-06 1.17 2813.8 T SCC iter. ... 0 min, 0.033 sec gradient ... 0 min, 0.003 sec * total energy : -42.4778781 Eh change -0.1548855E-03 Eh gradient norm : 0.0043850 Eh/α predicted -0.1077133E-03 ( -30.46%) displ. norm : 0.2229465 α lambda -0.1297589E-03 maximum displ.: 0.1780776 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9232196 -0.429232E+02 0.690E-02 1.16 0.0 T 2 -42.9232210 -0.140107E-05 0.527E-02 1.16 1.0 T 3 -42.9232218 -0.770181E-06 0.330E-02 1.16 1.0 T 4 -42.9232154 0.638051E-05 0.289E-02 1.16 1.0 T 5 -42.9232094 0.601495E-05 0.321E-02 1.16 1.0 T 6 -42.9232243 -0.148400E-04 0.105E-02 1.16 1.8 T 7 -42.9232255 -0.129216E-05 0.384E-03 1.16 5.0 T 8 -42.9232256 -0.668872E-07 0.371E-03 1.16 5.2 T 9 -42.9232257 -0.945049E-07 0.129E-03 1.16 14.9 T 10 -42.9232257 -0.739704E-08 0.800E-04 1.16 24.1 T 11 -42.9232257 -0.445555E-08 0.205E-04 1.16 93.9 T 12 -42.9232257 -0.374456E-10 0.146E-04 1.16 131.6 T 13 -42.9232257 -0.153690E-09 0.869E-05 1.16 221.5 T 14 -42.9232257 -0.478906E-10 0.508E-05 1.16 378.5 T 15 -42.9232257 -0.131521E-10 0.447E-05 1.16 430.6 T 16 -42.9232257 -0.184173E-10 0.261E-05 1.16 736.6 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.003 sec * total energy : -42.4779514 Eh change -0.7330407E-04 Eh gradient norm : 0.0020937 Eh/α predicted -0.6810634E-04 ( -7.09%) displ. norm : 0.3084145 α lambda -0.6668537E-04 maximum displ.: 0.2290002 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9228036 -0.429228E+02 0.836E-02 1.15 0.0 T 2 -42.9228071 -0.350001E-05 0.539E-02 1.15 1.0 T 3 -42.9228077 -0.653286E-06 0.331E-02 1.15 1.0 T 4 -42.9227955 0.121590E-04 0.364E-02 1.16 1.0 T 5 -42.9227992 -0.362164E-05 0.273E-02 1.15 1.0 T 6 -42.9228100 -0.108765E-04 0.626E-03 1.15 3.1 T 7 -42.9228100 0.882222E-07 0.628E-03 1.16 3.1 T 8 -42.9228104 -0.395829E-06 0.336E-03 1.15 5.7 T 9 -42.9228104 -0.559967E-07 0.153E-03 1.15 12.6 T 10 -42.9228104 -0.191678E-07 0.559E-04 1.15 34.4 T 11 -42.9228104 -0.158965E-08 0.321E-04 1.15 59.9 T 12 -42.9228104 -0.613909E-09 0.180E-04 1.15 106.7 T 13 -42.9228104 -0.212310E-09 0.142E-04 1.15 135.6 T 14 -42.9228104 -0.162593E-09 0.964E-05 1.15 199.6 T 15 -42.9228104 -0.104869E-09 0.661E-05 1.15 291.3 T 16 -42.9228104 -0.546692E-10 0.239E-05 1.15 806.5 T 17 -42.9228104 -0.284217E-11 0.802E-06 1.15 2400.2 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.003 sec * total energy : -42.4780015 Eh change -0.5009828E-04 Eh gradient norm : 0.0012876 Eh/α predicted -0.3651645E-04 ( -27.11%) displ. norm : 0.5772304 α lambda -0.5940401E-04 maximum displ.: 0.4250586 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9208737 -0.429209E+02 0.141E-01 1.15 0.0 T 2 -42.9208732 0.481322E-06 0.927E-02 1.15 1.0 T 3 -42.9208357 0.375387E-04 0.789E-02 1.16 1.0 T 4 -42.9206806 0.155066E-03 0.129E-01 1.14 1.0 T 5 -42.9208723 -0.191691E-03 0.370E-02 1.15 1.0 T 6 -42.9208903 -0.180592E-04 0.151E-02 1.15 1.3 T 7 -42.9208900 0.304425E-06 0.143E-02 1.15 1.3 T 8 -42.9208926 -0.255791E-05 0.397E-03 1.15 4.8 T 9 -42.9208928 -0.229115E-06 0.190E-03 1.15 10.1 T 10 -42.9208928 -0.187152E-07 0.770E-04 1.15 25.0 T 11 -42.9208928 -0.163595E-08 0.722E-04 1.15 26.7 T 12 -42.9208928 -0.250287E-08 0.436E-04 1.15 44.1 T 13 -42.9208928 -0.133688E-08 0.338E-04 1.15 57.0 T 14 -42.9208928 -0.137469E-08 0.188E-04 1.15 102.5 T 15 -42.9208928 -0.396561E-09 0.103E-04 1.15 186.0 T 16 -42.9208928 -0.462634E-10 0.460E-05 1.15 418.1 T 17 -42.9208928 -0.324079E-10 0.722E-06 1.15 2667.3 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.003 sec * total energy : -42.4780326 Eh change -0.3106230E-04 Eh gradient norm : 0.0039860 Eh/α predicted -0.3410382E-04 ( 9.79%) displ. norm : 0.0474489 α lambda -0.5878118E-04 maximum displ.: 0.0228712 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9232519 -0.429233E+02 0.466E-02 1.15 0.0 T 2 -42.9232444 0.749236E-05 0.348E-02 1.15 1.0 T 3 -42.9232366 0.780468E-05 0.385E-02 1.15 1.0 T 4 -42.9232557 -0.191389E-04 0.777E-03 1.15 2.5 T 5 -42.9232557 0.411536E-07 0.625E-03 1.15 3.1 T 6 -42.9232558 -0.140600E-06 0.183E-03 1.15 10.5 T 7 -42.9232558 0.936747E-08 0.149E-03 1.15 12.9 T 8 -42.9232558 -0.809983E-08 0.121E-03 1.15 15.9 T 9 -42.9232559 -0.229656E-07 0.557E-04 1.15 34.5 T 10 -42.9232559 -0.156243E-08 0.317E-04 1.15 60.7 T 11 -42.9232559 -0.607471E-09 0.139E-04 1.15 138.0 T 12 -42.9232559 -0.102979E-09 0.479E-05 1.15 402.0 T 13 -42.9232559 -0.140190E-10 0.252E-05 1.15 765.1 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.003 sec * total energy : -42.4780664 Eh change -0.3382457E-04 Eh gradient norm : 0.0018942 Eh/α predicted -0.2945574E-04 ( -12.92%) displ. norm : 0.1814038 α lambda -0.2329095E-04 maximum displ.: 0.1304915 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9231731 -0.429232E+02 0.540E-02 1.15 0.0 T 2 -42.9231671 0.601227E-05 0.437E-02 1.15 1.0 T 3 -42.9231606 0.656364E-05 0.378E-02 1.15 1.0 T 4 -42.9231649 -0.435806E-05 0.321E-02 1.15 1.0 T 5 -42.9231727 -0.781525E-05 0.172E-02 1.15 1.1 T 6 -42.9231764 -0.366162E-05 0.608E-03 1.15 3.2 T 7 -42.9231767 -0.247787E-06 0.411E-03 1.15 4.7 T 8 -42.9231768 -0.175870E-06 0.182E-03 1.15 10.6 T 9 -42.9231769 -0.389462E-07 0.817E-04 1.15 23.6 T 10 -42.9231769 -0.692796E-08 0.373E-04 1.15 51.7 T 11 -42.9231769 -0.715723E-09 0.283E-04 1.15 68.1 T 12 -42.9231769 -0.434376E-09 0.138E-04 1.15 139.6 T 13 -42.9231769 -0.120139E-09 0.116E-04 1.15 165.6 T 14 -42.9231769 -0.122974E-09 0.792E-05 1.15 243.0 T 15 -42.9231769 -0.547047E-10 0.407E-05 1.15 473.2 T 16 -42.9231769 -0.993339E-11 0.263E-05 1.15 732.0 T SCC iter. ... 0 min, 0.032 sec gradient ... 0 min, 0.003 sec * total energy : -42.4780818 Eh change -0.1535676E-04 Eh gradient norm : 0.0022258 Eh/α predicted -0.1182571E-04 ( -22.99%) displ. norm : 0.1402230 α lambda -0.1749352E-04 maximum displ.: 0.0995563 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9231479 -0.429231E+02 0.343E-02 1.15 0.0 T 2 -42.9231464 0.149678E-05 0.249E-02 1.15 1.0 T 3 -42.9231415 0.488021E-05 0.270E-02 1.15 1.0 T 4 -42.9231368 0.476978E-05 0.290E-02 1.14 1.0 T 5 -42.9231484 -0.116003E-04 0.850E-03 1.15 2.3 T 6 -42.9231492 -0.787300E-06 0.335E-03 1.15 5.8 T 7 -42.9231491 0.252165E-07 0.321E-03 1.15 6.0 T 8 -42.9231492 -0.110459E-06 0.118E-03 1.15 16.2 T 9 -42.9231493 -0.146780E-07 0.582E-04 1.15 33.1 T 10 -42.9231493 -0.213299E-08 0.224E-04 1.15 86.1 T 11 -42.9231493 -0.190113E-09 0.139E-04 1.15 138.2 T 12 -42.9231493 -0.135543E-09 0.103E-04 1.15 186.0 T 13 -42.9231493 -0.682405E-10 0.858E-05 1.15 224.2 T 14 -42.9231493 -0.907505E-10 0.467E-05 1.15 412.0 T 15 -42.9231493 -0.220481E-10 0.264E-05 1.15 729.6 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.003 sec * total energy : -42.4780948 Eh change -0.1302490E-04 Eh gradient norm : 0.0011946 Eh/α predicted -0.8919031E-05 ( -31.52%) displ. norm : 0.3064333 α lambda -0.1878971E-04 maximum displ.: 0.2104611 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9223032 -0.429223E+02 0.657E-02 1.14 0.0 T 2 -42.9223056 -0.236177E-05 0.387E-02 1.14 1.0 T 3 -42.9223045 0.107464E-05 0.250E-02 1.14 1.0 T 4 -42.9222975 0.700796E-05 0.266E-02 1.14 1.0 T 5 -42.9223072 -0.974792E-05 0.110E-02 1.14 1.7 T 6 -42.9223075 -0.249731E-06 0.789E-03 1.14 2.4 T 7 -42.9223073 0.230698E-06 0.797E-03 1.15 2.4 T 8 -42.9223081 -0.821544E-06 0.279E-03 1.14 6.9 T 9 -42.9223081 -0.423723E-07 0.148E-03 1.14 13.0 T 10 -42.9223081 -0.122002E-07 0.452E-04 1.14 42.6 T 11 -42.9223081 -0.816442E-09 0.337E-04 1.14 57.1 T 12 -42.9223081 -0.858677E-09 0.250E-04 1.14 76.8 T 13 -42.9223081 -0.561151E-09 0.178E-04 1.14 108.0 T 14 -42.9223081 -0.411973E-09 0.931E-05 1.14 206.7 T 15 -42.9223081 -0.787992E-10 0.550E-05 1.14 349.7 T 16 -42.9223081 -0.123279E-10 0.140E-05 1.14 1371.8 T 17 -42.9223081 -0.817124E-12 0.695E-06 1.14 2768.0 T SCC iter. ... 0 min, 0.034 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781027 Eh change -0.7945188E-05 Eh gradient norm : 0.0021419 Eh/α predicted -0.9785605E-05 ( 23.16%) displ. norm : 0.0528372 α lambda -0.1111913E-04 maximum displ.: 0.0367855 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9229798 -0.429230E+02 0.149E-02 1.14 0.0 T 2 -42.9229783 0.147300E-05 0.133E-02 1.15 1.5 T 3 -42.9229772 0.103981E-05 0.157E-02 1.14 1.2 T 4 -42.9229801 -0.289528E-05 0.549E-03 1.14 3.5 T 5 -42.9229801 0.339164E-07 0.382E-03 1.14 5.0 T 6 -42.9229802 -0.104798E-06 0.130E-03 1.14 14.9 T 7 -42.9229802 -0.711202E-08 0.954E-04 1.14 20.2 T 8 -42.9229802 -0.403252E-08 0.653E-04 1.14 29.5 T 9 -42.9229802 -0.490326E-08 0.230E-04 1.14 83.8 T 10 -42.9229802 -0.431335E-09 0.982E-05 1.14 196.0 T 11 -42.9229802 -0.161080E-10 0.746E-05 1.14 258.1 T 12 -42.9229802 -0.581224E-10 0.577E-05 1.14 333.7 T 13 -42.9229802 -0.352998E-10 0.333E-05 1.14 577.5 T 14 -42.9229802 -0.802913E-11 0.241E-05 1.14 799.7 T SCC iter. ... 0 min, 0.030 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781096 Eh change -0.6898370E-05 Eh gradient norm : 0.0010115 Eh/α predicted -0.5578686E-05 ( -19.13%) displ. norm : 0.0322928 α lambda -0.5279246E-05 maximum displ.: 0.0218702 α in ANC's #4, #3, #2, ... ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9232631 -0.429233E+02 0.170E-02 1.15 0.0 T 2 -42.9232626 0.477975E-06 0.101E-02 1.14 1.9 T 3 -42.9232611 0.151415E-05 0.124E-02 1.15 1.6 T 4 -42.9232633 -0.216456E-05 0.606E-03 1.14 3.2 T 5 -42.9232635 -0.200000E-06 0.303E-03 1.14 6.4 T 6 -42.9232635 -0.343506E-07 0.156E-03 1.14 12.4 T 7 -42.9232635 -0.144047E-07 0.823E-04 1.14 23.4 T 8 -42.9232635 0.269993E-08 0.728E-04 1.14 26.4 T 9 -42.9232635 -0.839808E-08 0.289E-04 1.14 66.6 T 10 -42.9232635 -0.557307E-09 0.221E-04 1.14 87.0 T 11 -42.9232635 -0.293682E-09 0.902E-05 1.14 213.4 T 12 -42.9232635 -0.462066E-10 0.675E-05 1.14 285.2 T 13 -42.9232635 -0.310152E-10 0.460E-05 1.14 418.6 T 14 -42.9232635 -0.162217E-10 0.277E-05 1.14 694.9 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781138 Eh change -0.4190040E-05 Eh gradient norm : 0.0007735 Eh/α predicted -0.2640867E-05 ( -36.97%) displ. norm : 0.0291273 α lambda -0.2844704E-05 maximum displ.: 0.0181190 α in ANC's #4, #10, #2, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9232202 -0.429232E+02 0.187E-02 1.14 0.0 T 2 -42.9232203 -0.568720E-07 0.142E-02 1.14 1.4 T 3 -42.9232204 -0.682098E-07 0.630E-03 1.14 3.1 T 4 -42.9232204 -0.394393E-08 0.600E-03 1.14 3.2 T 5 -42.9232206 -0.263215E-06 0.308E-03 1.14 6.2 T 6 -42.9232207 -0.950186E-07 0.138E-03 1.14 13.9 T 7 -42.9232207 -0.169737E-07 0.644E-04 1.14 29.9 T 8 -42.9232207 0.287560E-08 0.659E-04 1.14 29.2 T 9 -42.9232207 -0.507023E-08 0.314E-04 1.14 61.3 T 10 -42.9232207 -0.134311E-08 0.819E-05 1.14 235.0 T 11 -42.9232207 -0.274198E-10 0.600E-05 1.14 320.6 T 12 -42.9232207 -0.183604E-10 0.328E-05 1.14 587.1 T 13 -42.9232207 -0.702016E-11 0.255E-05 1.14 754.0 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781164 Eh change -0.2601671E-05 Eh gradient norm : 0.0008309 Eh/α predicted -0.1424781E-05 ( -45.24%) displ. norm : 0.0707401 α lambda -0.3769347E-05 maximum displ.: 0.0418574 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9228981 -0.429229E+02 0.286E-02 1.14 0.0 T 2 -42.9228973 0.741683E-06 0.207E-02 1.14 1.0 T 3 -42.9228963 0.106065E-05 0.158E-02 1.14 1.2 T 4 -42.9228985 -0.221847E-05 0.887E-03 1.14 2.2 T 5 -42.9228991 -0.563441E-06 0.242E-03 1.14 7.9 T 6 -42.9228991 -0.195713E-07 0.104E-03 1.14 18.5 T 7 -42.9228991 -0.227546E-08 0.877E-04 1.14 21.9 T 8 -42.9228991 -0.600812E-08 0.489E-04 1.14 39.3 T 9 -42.9228991 -0.147756E-08 0.290E-04 1.14 66.3 T 10 -42.9228991 0.213731E-10 0.233E-04 1.14 82.6 T 11 -42.9228991 -0.865469E-09 0.506E-05 1.14 380.3 T 12 -42.9228991 -0.283222E-10 0.213E-05 1.14 904.4 T 13 -42.9228991 -0.251532E-11 0.189E-05 1.14 1019.2 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781201 Eh change -0.3651468E-05 Eh gradient norm : 0.0007199 Eh/α predicted -0.1889664E-05 ( -48.25%) displ. norm : 0.0514770 α lambda -0.3230950E-05 maximum displ.: 0.0378077 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9232373 -0.429232E+02 0.203E-02 1.14 0.0 T 2 -42.9232374 -0.156366E-06 0.140E-02 1.14 1.4 T 3 -42.9232376 -0.155751E-06 0.585E-03 1.14 3.3 T 4 -42.9232369 0.714777E-06 0.780E-03 1.14 2.5 T 5 -42.9232376 -0.718285E-06 0.176E-03 1.14 10.9 T 6 -42.9232376 -0.257664E-07 0.867E-04 1.14 22.2 T 7 -42.9232376 -0.556265E-08 0.505E-04 1.14 38.1 T 8 -42.9232376 -0.224418E-09 0.381E-04 1.14 50.5 T 9 -42.9232376 -0.103841E-08 0.291E-04 1.14 66.0 T 10 -42.9232376 -0.115980E-08 0.766E-05 1.14 251.3 T 11 -42.9232376 -0.511591E-10 0.331E-05 1.14 581.6 T 12 -42.9232376 -0.174083E-11 0.267E-05 1.14 721.9 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781218 Eh change -0.1731911E-05 Eh gradient norm : 0.0009302 Eh/α predicted -0.1619834E-05 ( -6.47%) displ. norm : 0.0334764 α lambda -0.2083531E-05 maximum displ.: 0.0203508 α in ANC's #4, #6, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9231897 -0.429232E+02 0.958E-03 1.14 0.0 T 2 -42.9231897 -0.156023E-07 0.531E-03 1.14 3.6 T 3 -42.9231895 0.263027E-06 0.496E-03 1.14 3.9 T 4 -42.9231893 0.145263E-06 0.645E-03 1.14 3.0 T 5 -42.9231898 -0.453889E-06 0.166E-03 1.14 11.6 T 6 -42.9231898 -0.225015E-07 0.472E-04 1.14 40.8 T 7 -42.9231898 0.955261E-09 0.466E-04 1.14 41.3 T 8 -42.9231898 -0.277324E-08 0.238E-04 1.14 80.8 T 9 -42.9231898 -0.157030E-11 0.212E-04 1.14 90.7 T 10 -42.9231898 -0.458051E-09 0.130E-04 1.14 147.7 T 11 -42.9231898 -0.657678E-10 0.304E-05 1.14 634.1 T 12 -42.9231898 -0.269296E-11 0.150E-05 1.14 1281.9 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781235 Eh change -0.1729491E-05 Eh gradient norm : 0.0006577 Eh/α predicted -0.1046581E-05 ( -39.49%) displ. norm : 0.0392361 α lambda -0.2111421E-05 maximum displ.: 0.0210390 α in ANC's #4, #6, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9230875 -0.429231E+02 0.987E-03 1.14 0.0 T 2 -42.9230875 -0.494600E-07 0.624E-03 1.14 3.1 T 3 -42.9230874 0.140984E-06 0.587E-03 1.14 3.3 T 4 -42.9230871 0.250765E-06 0.546E-03 1.14 3.5 T 5 -42.9230876 -0.436248E-06 0.173E-03 1.14 11.1 T 6 -42.9230876 -0.124866E-07 0.929E-04 1.14 20.7 T 7 -42.9230876 -0.202365E-08 0.717E-04 1.14 26.9 T 8 -42.9230876 -0.491494E-08 0.430E-04 1.14 44.8 T 9 -42.9230876 -0.121221E-08 0.252E-04 1.14 76.5 T 10 -42.9230876 -0.426596E-09 0.149E-04 1.14 129.4 T 11 -42.9230876 -0.124274E-09 0.685E-05 1.14 280.9 T 12 -42.9230876 -0.549605E-10 0.518E-05 1.14 371.6 T 13 -42.9230876 -0.206839E-10 0.366E-05 1.14 525.6 T 14 -42.9230876 -0.160014E-10 0.162E-05 1.14 1188.7 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781247 Eh change -0.1174307E-05 Eh gradient norm : 0.0007730 Eh/α predicted -0.1059079E-05 ( -9.81%) displ. norm : 0.0401677 α lambda -0.1746475E-05 maximum displ.: 0.0255250 α in ANC's #6, #4, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9229683 -0.429230E+02 0.947E-03 1.14 0.0 T 2 -42.9229679 0.387113E-06 0.765E-03 1.14 2.5 T 3 -42.9229670 0.857636E-06 0.103E-02 1.14 1.9 T 4 -42.9229684 -0.134799E-05 0.429E-03 1.14 4.5 T 5 -42.9229684 -0.969408E-09 0.195E-03 1.14 9.9 T 6 -42.9229684 -0.316810E-07 0.948E-04 1.14 20.3 T 7 -42.9229684 -0.428386E-09 0.886E-04 1.14 21.7 T 8 -42.9229684 -0.974888E-08 0.321E-04 1.14 60.0 T 9 -42.9229684 -0.115936E-08 0.213E-04 1.14 90.5 T 10 -42.9229684 -0.378428E-09 0.111E-04 1.14 173.4 T 11 -42.9229684 -0.633520E-10 0.555E-05 1.14 346.8 T 12 -42.9229684 -0.100755E-10 0.322E-05 1.14 597.9 T 13 -42.9229684 -0.541434E-11 0.246E-05 1.14 782.4 T SCC iter. ... 0 min, 0.026 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781264 Eh change -0.1724055E-05 Eh gradient norm : 0.0006189 Eh/α predicted -0.8757134E-06 ( -49.21%) displ. norm : 0.0496774 α lambda -0.2190998E-05 maximum displ.: 0.0276235 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9231616 -0.429232E+02 0.134E-02 1.14 0.0 T 2 -42.9231616 -0.486532E-07 0.844E-03 1.14 2.3 T 3 -42.9231616 -0.312197E-07 0.507E-03 1.14 3.8 T 4 -42.9231616 -0.829599E-08 0.197E-03 1.14 9.8 T 5 -42.9231617 -0.654854E-08 0.804E-04 1.14 23.9 T 6 -42.9231617 0.357304E-08 0.775E-04 1.14 24.8 T 7 -42.9231617 -0.592943E-08 0.486E-04 1.14 39.6 T 8 -42.9231617 -0.105840E-08 0.413E-04 1.14 46.6 T 9 -42.9231617 -0.964043E-09 0.256E-04 1.14 75.2 T 10 -42.9231617 -0.607578E-09 0.985E-05 1.14 195.4 T 11 -42.9231617 -0.399325E-10 0.406E-05 1.14 473.9 T 12 -42.9231617 -0.716938E-11 0.231E-05 1.14 834.0 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781286 Eh change -0.2167423E-05 Eh gradient norm : 0.0006728 Eh/α predicted -0.1097673E-05 ( -49.36%) displ. norm : 0.0509755 α lambda 0.1051860E-06 maximum displ.: 0.0283447 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9233115 -0.429233E+02 0.137E-02 1.14 0.0 T 2 -42.9233115 -0.507969E-07 0.864E-03 1.14 2.2 T 3 -42.9233115 -0.320826E-07 0.519E-03 1.14 3.7 T 4 -42.9233116 -0.719699E-08 0.179E-03 1.14 10.8 T 5 -42.9233116 -0.597935E-08 0.873E-04 1.14 22.1 T 6 -42.9233116 -0.131844E-08 0.759E-04 1.14 25.3 T 7 -42.9233116 0.280759E-08 0.839E-04 1.14 22.9 T 8 -42.9233116 -0.844621E-08 0.349E-04 1.14 55.1 T 9 -42.9233116 -0.406025E-09 0.251E-04 1.14 76.6 T 10 -42.9233116 -0.556263E-09 0.103E-04 1.14 187.3 T 11 -42.9233116 -0.420215E-10 0.449E-05 1.14 429.0 T 12 -42.9233116 -0.105587E-10 0.257E-05 1.14 748.7 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781285 Eh change 0.8842359E-07 Eh gradient norm : 0.0013416 Eh/α predicted 0.5231144E-07 ( -40.84%) displ. norm : 0.0388808 α lambda -0.3025176E-05 maximum displ.: 0.0217826 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9230786 -0.429231E+02 0.957E-03 1.14 0.0 T 2 -42.9230786 -0.213208E-07 0.619E-03 1.14 3.1 T 3 -42.9230786 0.786751E-08 0.492E-03 1.14 3.9 T 4 -42.9230786 -0.283823E-07 0.150E-03 1.14 12.8 T 5 -42.9230787 -0.918526E-08 0.780E-04 1.14 24.7 T 6 -42.9230787 -0.379124E-09 0.626E-04 1.14 30.7 T 7 -42.9230787 0.307471E-08 0.675E-04 1.14 28.5 T 8 -42.9230787 -0.592672E-08 0.311E-04 1.14 61.9 T 9 -42.9230787 -0.985757E-09 0.187E-04 1.14 102.9 T 10 -42.9230787 -0.160000E-09 0.882E-05 1.14 218.2 T 11 -42.9230787 -0.651710E-10 0.348E-05 1.14 553.6 T 12 -42.9230787 -0.182112E-10 0.183E-05 1.14 1049.7 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781311 Eh change -0.2583159E-05 Eh gradient norm : 0.0009540 Eh/α predicted -0.1517057E-05 ( -41.27%) displ. norm : 0.0739197 α lambda -0.2947063E-05 maximum displ.: 0.0564175 α in ANC's #2, #1, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9230201 -0.429230E+02 0.166E-02 1.14 0.0 T 2 -42.9230203 -0.151070E-06 0.107E-02 1.14 1.8 T 3 -42.9230201 0.167443E-06 0.993E-03 1.14 1.9 T 4 -42.9230200 0.115498E-06 0.681E-03 1.14 2.8 T 5 -42.9230199 0.112882E-06 0.611E-03 1.14 3.1 T 6 -42.9230204 -0.573659E-06 0.169E-03 1.14 11.4 T 7 -42.9230204 0.458590E-08 0.148E-03 1.14 13.0 T 8 -42.9230205 -0.241304E-07 0.820E-04 1.14 23.5 T 9 -42.9230205 -0.279748E-08 0.702E-04 1.14 27.4 T 10 -42.9230205 -0.326440E-08 0.171E-04 1.14 112.6 T 11 -42.9230205 -0.138833E-09 0.757E-05 1.14 254.3 T 12 -42.9230205 -0.146088E-10 0.524E-05 1.14 367.4 T 13 -42.9230205 -0.217284E-10 0.191E-05 1.14 1006.1 T 14 -42.9230205 -0.346034E-11 0.129E-05 1.14 1488.0 T SCC iter. ... 0 min, 0.028 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781337 Eh change -0.2614342E-05 Eh gradient norm : 0.0006573 Eh/α predicted -0.1478853E-05 ( -43.43%) displ. norm : 0.0943155 α lambda -0.2372183E-05 maximum displ.: 0.0685719 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9227677 -0.429228E+02 0.202E-02 1.14 0.0 T 2 -42.9227678 -0.578152E-07 0.137E-02 1.14 1.4 T 3 -42.9227675 0.254344E-06 0.122E-02 1.14 1.6 T 4 -42.9227670 0.527657E-06 0.937E-03 1.14 2.1 T 5 -42.9227676 -0.641114E-06 0.542E-03 1.14 3.5 T 6 -42.9227680 -0.373752E-06 0.198E-03 1.14 9.7 T 7 -42.9227680 0.635216E-08 0.191E-03 1.14 10.1 T 8 -42.9227680 -0.492197E-07 0.558E-04 1.14 34.5 T 9 -42.9227680 -0.468020E-08 0.346E-04 1.14 55.7 T 10 -42.9227680 -0.630671E-09 0.191E-04 1.14 101.0 T 11 -42.9227680 -0.144205E-09 0.824E-05 1.14 233.7 T 12 -42.9227680 -0.300133E-10 0.736E-05 1.14 261.6 T 13 -42.9227680 -0.334097E-10 0.603E-05 1.14 319.0 T 14 -42.9227680 -0.313563E-10 0.252E-05 1.14 764.1 T 15 -42.9227680 -0.602540E-11 0.136E-05 1.14 1419.3 T SCC iter. ... 0 min, 0.642 sec gradient ... 0 min, 0.115 sec * total energy : -42.4781358 Eh change -0.2091521E-05 Eh gradient norm : 0.0006116 Eh/α predicted -0.1193978E-05 ( -42.91%) displ. norm : 0.0847486 α lambda -0.1720131E-05 maximum displ.: 0.0621400 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9227159 -0.429227E+02 0.184E-02 1.14 0.0 T 2 -42.9227160 -0.912732E-07 0.119E-02 1.14 1.6 T 3 -42.9227160 0.700175E-08 0.843E-03 1.14 2.3 T 4 -42.9227159 0.165199E-06 0.536E-03 1.14 3.6 T 5 -42.9227161 -0.246616E-06 0.271E-03 1.14 7.1 T 6 -42.9227161 -0.174568E-07 0.198E-03 1.14 9.7 T 7 -42.9227161 0.315934E-08 0.187E-03 1.14 10.3 T 8 -42.9227162 -0.477853E-07 0.589E-04 1.14 32.7 T 9 -42.9227162 -0.536637E-08 0.422E-04 1.14 45.6 T 10 -42.9227162 -0.704482E-09 0.132E-04 1.14 145.3 T 11 -42.9227162 -0.966480E-10 0.807E-05 1.14 238.4 T 12 -42.9227162 -0.316263E-10 0.524E-05 1.14 367.0 T 13 -42.9227162 -0.144311E-10 0.458E-05 1.14 420.2 T 14 -42.9227162 -0.206057E-10 0.226E-05 1.14 853.3 T SCC iter. ... 0 min, 0.302 sec gradient ... 0 min, 0.120 sec * total energy : -42.4781377 Eh change -0.1890378E-05 Eh gradient norm : 0.0006119 Eh/α predicted -0.8673864E-06 ( -54.12%) displ. norm : 0.0934097 α lambda -0.3270461E-05 maximum displ.: 0.0591157 α in ANC's #2, #6, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9228001 -0.429228E+02 0.197E-02 1.14 0.0 T 2 -42.9228002 -0.122555E-06 0.128E-02 1.14 1.5 T 3 -42.9228001 0.753238E-07 0.940E-03 1.14 2.0 T 4 -42.9227998 0.291840E-06 0.659E-03 1.14 2.9 T 5 -42.9228003 -0.458129E-06 0.227E-03 1.14 8.5 T 6 -42.9228003 0.664684E-08 0.194E-03 1.14 9.9 T 7 -42.9228003 -0.153491E-07 0.153E-03 1.14 12.6 T 8 -42.9228003 -0.257952E-07 0.740E-04 1.14 26.0 T 9 -42.9228003 -0.763050E-08 0.514E-04 1.14 37.4 T 10 -42.9228003 -0.155491E-08 0.149E-04 1.14 129.4 T 11 -42.9228003 -0.115115E-09 0.104E-04 1.14 185.2 T 12 -42.9228003 -0.572768E-10 0.595E-05 1.14 323.5 T 13 -42.9228003 -0.207407E-10 0.491E-05 1.14 392.2 T 14 -42.9228003 -0.242792E-10 0.271E-05 1.14 709.7 T SCC iter. ... 0 min, 0.630 sec gradient ... 0 min, 0.115 sec * total energy : -42.4781414 Eh change -0.3653436E-05 Eh gradient norm : 0.0009100 Eh/α predicted -0.1642808E-05 ( -55.03%) displ. norm : 0.1076801 α lambda -0.4888925E-05 maximum displ.: 0.0698469 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9228938 -0.429229E+02 0.219E-02 1.14 0.0 T 2 -42.9228939 -0.542528E-07 0.135E-02 1.14 1.4 T 3 -42.9228916 0.229569E-05 0.110E-02 1.14 1.8 T 4 -42.9228898 0.174260E-05 0.184E-02 1.14 1.0 T 5 -42.9228940 -0.417667E-05 0.184E-03 1.14 10.4 T 6 -42.9228941 -0.410036E-07 0.116E-03 1.14 16.6 T 7 -42.9228941 -0.261980E-08 0.937E-04 1.14 20.5 T 8 -42.9228941 -0.515151E-08 0.627E-04 1.14 30.7 T 9 -42.9228941 -0.416551E-08 0.407E-04 1.14 47.3 T 10 -42.9228941 -0.105270E-08 0.189E-04 1.14 101.9 T 11 -42.9228941 -0.312419E-09 0.112E-04 1.14 171.3 T 12 -42.9228941 -0.763762E-10 0.638E-05 1.14 301.7 T 13 -42.9228941 -0.270219E-10 0.426E-05 1.14 451.4 T 14 -42.9228941 -0.164704E-10 0.342E-05 1.14 563.0 T SCC iter. ... 0 min, 0.914 sec gradient ... 0 min, 0.115 sec * total energy : -42.4781461 Eh change -0.4714470E-05 Eh gradient norm : 0.0012369 Eh/α predicted -0.2461331E-05 ( -47.79%) displ. norm : 0.0707016 α lambda -0.4092960E-05 maximum displ.: 0.0390577 α in ANC's #6, #2, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9232605 -0.429233E+02 0.163E-02 1.15 0.0 T 2 -42.9232606 -0.965884E-07 0.101E-02 1.14 1.9 T 3 -42.9232592 0.140540E-05 0.128E-02 1.15 1.5 T 4 -42.9232604 -0.120195E-05 0.661E-03 1.14 2.9 T 5 -42.9232603 0.731913E-07 0.528E-03 1.14 3.6 T 6 -42.9232607 -0.405846E-06 0.116E-03 1.14 16.6 T 7 -42.9232608 -0.279417E-08 0.909E-04 1.14 21.2 T 8 -42.9232608 -0.761208E-08 0.469E-04 1.14 41.0 T 9 -42.9232608 -0.222555E-08 0.308E-04 1.14 62.4 T 10 -42.9232608 -0.660172E-09 0.142E-04 1.14 135.1 T 11 -42.9232608 -0.607514E-10 0.911E-05 1.14 211.2 T 12 -42.9232608 -0.944951E-10 0.392E-05 1.14 491.2 T 13 -42.9232608 -0.963496E-11 0.306E-05 1.14 629.6 T SCC iter. ... 0 min, 0.511 sec gradient ... 0 min, 0.022 sec * total energy : -42.4781499 Eh change -0.3780595E-05 Eh gradient norm : 0.0008884 Eh/α predicted -0.2055338E-05 ( -45.63%) displ. norm : 0.1500716 α lambda -0.5714140E-05 maximum displ.: 0.1105411 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9221915 -0.429222E+02 0.327E-02 1.15 0.0 T 2 -42.9221916 -0.933744E-07 0.217E-02 1.14 1.0 T 3 -42.9221905 0.117569E-05 0.177E-02 1.15 1.1 T 4 -42.9221858 0.470675E-05 0.231E-02 1.14 1.0 T 5 -42.9221920 -0.619793E-05 0.555E-03 1.15 3.5 T 6 -42.9221922 -0.288239E-06 0.145E-03 1.15 13.2 T 7 -42.9221923 -0.910768E-08 0.902E-04 1.15 21.3 T 8 -42.9221923 -0.591699E-08 0.637E-04 1.15 30.2 T 9 -42.9221923 -0.351047E-08 0.333E-04 1.15 57.9 T 10 -42.9221923 -0.694300E-09 0.224E-04 1.15 85.9 T 11 -42.9221923 -0.377270E-09 0.104E-04 1.15 185.6 T 12 -42.9221923 0.377298E-11 0.720E-05 1.15 267.1 T 13 -42.9221923 -0.541647E-10 0.364E-05 1.15 528.1 T 14 -42.9221923 -0.101110E-10 0.134E-05 1.15 1436.0 T SCC iter. ... 0 min, 0.385 sec gradient ... 0 min, 0.088 sec * total energy : -42.4781490 Eh change 0.8642238E-06 Eh gradient norm : 0.0025242 Eh/α predicted -0.2886110E-05 (-433.95%) displ. norm : 0.0804393 α lambda -0.1317975E-04 maximum displ.: 0.0602275 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9227495 -0.429227E+02 0.208E-02 1.14 0.0 T 2 -42.9227497 -0.220298E-06 0.143E-02 1.14 1.3 T 3 -42.9227496 0.844771E-07 0.102E-02 1.14 1.9 T 4 -42.9227484 0.123654E-05 0.116E-02 1.15 1.7 T 5 -42.9227495 -0.108611E-05 0.592E-03 1.14 3.3 T 6 -42.9227499 -0.440433E-06 0.208E-03 1.14 9.3 T 7 -42.9227500 -0.235042E-07 0.138E-03 1.14 13.9 T 8 -42.9227500 -0.196666E-07 0.768E-04 1.14 25.1 T 9 -42.9227500 -0.365581E-08 0.481E-04 1.14 40.0 T 10 -42.9227500 -0.190808E-08 0.167E-04 1.14 115.2 T 11 -42.9227500 -0.290825E-10 0.109E-04 1.14 176.6 T 12 -42.9227500 -0.123251E-09 0.576E-05 1.14 333.8 T 13 -42.9227500 -0.173657E-10 0.467E-05 1.14 412.0 T 14 -42.9227500 -0.110418E-10 0.368E-05 1.14 522.9 T SCC iter. ... 0 min, 0.725 sec gradient ... 0 min, 0.022 sec * total energy : -42.4781563 Eh change -0.7305398E-05 Eh gradient norm : 0.0012366 Eh/α predicted -0.6634091E-05 ( -9.19%) displ. norm : 0.0601519 α lambda -0.4487969E-05 maximum displ.: 0.0404639 α in ANC's #2, #1, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9229833 -0.429230E+02 0.183E-02 1.15 0.0 T 2 -42.9229833 -0.257891E-07 0.129E-02 1.14 1.5 T 3 -42.9229830 0.306215E-06 0.919E-03 1.15 2.1 T 4 -42.9229819 0.111548E-05 0.131E-02 1.14 1.5 T 5 -42.9229835 -0.168405E-05 0.430E-03 1.14 4.5 T 6 -42.9229838 -0.223285E-06 0.182E-03 1.14 10.6 T 7 -42.9229838 -0.120461E-08 0.151E-03 1.15 12.7 T 8 -42.9229838 -0.270731E-07 0.715E-04 1.15 26.9 T 9 -42.9229838 -0.414131E-08 0.568E-04 1.15 33.9 T 10 -42.9229838 -0.231193E-08 0.174E-04 1.15 110.8 T 11 -42.9229838 -0.184677E-09 0.865E-05 1.15 222.6 T 12 -42.9229838 -0.349161E-10 0.550E-05 1.15 350.1 T 13 -42.9229838 -0.161435E-10 0.420E-05 1.15 457.7 T 14 -42.9229838 -0.175504E-10 0.279E-05 1.15 690.3 T SCC iter. ... 0 min, 0.870 sec gradient ... 0 min, 0.116 sec * total energy : -42.4781590 Eh change -0.2750640E-05 Eh gradient norm : 0.0009353 Eh/α predicted -0.2250308E-05 ( -18.19%) displ. norm : 0.0774080 α lambda -0.3117979E-05 maximum displ.: 0.0430915 α in ANC's #6, #1, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9229051 -0.429229E+02 0.220E-02 1.14 0.0 T 2 -42.9229051 0.356653E-07 0.150E-02 1.14 1.3 T 3 -42.9229047 0.347402E-06 0.100E-02 1.14 1.9 T 4 -42.9229031 0.162397E-05 0.147E-02 1.14 1.3 T 5 -42.9229055 -0.238821E-05 0.255E-03 1.14 7.5 T 6 -42.9229056 -0.844944E-07 0.120E-03 1.14 16.1 T 7 -42.9229056 -0.931047E-08 0.897E-04 1.14 21.4 T 8 -42.9229056 -0.677574E-08 0.360E-04 1.14 53.5 T 9 -42.9229056 -0.792262E-09 0.270E-04 1.14 71.3 T 10 -42.9229056 -0.379039E-09 0.103E-04 1.14 186.6 T 11 -42.9229056 -0.268656E-10 0.628E-05 1.14 306.4 T 12 -42.9229056 -0.286420E-10 0.401E-05 1.14 479.6 T 13 -42.9229056 -0.140901E-10 0.285E-05 1.14 674.8 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781623 Eh change -0.3289722E-05 Eh gradient norm : 0.0004880 Eh/α predicted -0.1564378E-05 ( -52.45%) displ. norm : 0.1392137 α lambda -0.3783606E-05 maximum displ.: 0.0954825 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9223367 -0.429223E+02 0.395E-02 1.14 0.0 T 2 -42.9223374 -0.699792E-06 0.266E-02 1.14 1.0 T 3 -42.9223380 -0.566467E-06 0.121E-02 1.14 1.6 T 4 -42.9223378 0.190896E-06 0.456E-03 1.14 4.2 T 5 -42.9223380 -0.216296E-06 0.173E-03 1.14 11.2 T 6 -42.9223380 -0.224253E-07 0.960E-04 1.14 20.0 T 7 -42.9223380 0.175405E-09 0.819E-04 1.14 23.5 T 8 -42.9223380 -0.389221E-08 0.626E-04 1.14 30.8 T 9 -42.9223380 -0.473644E-08 0.317E-04 1.14 60.7 T 10 -42.9223380 -0.148503E-09 0.255E-04 1.14 75.3 T 11 -42.9223380 -0.597254E-09 0.118E-04 1.14 163.6 T 12 -42.9223380 -0.568221E-10 0.775E-05 1.14 248.5 T 13 -42.9223380 -0.482174E-10 0.395E-05 1.14 487.2 T 14 -42.9223380 -0.117097E-10 0.217E-05 1.14 886.7 T SCC iter. ... 0 min, 0.027 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781621 Eh change 0.2365579E-06 Eh gradient norm : 0.0018712 Eh/α predicted -0.1912142E-05 (-908.32%) displ. norm : 0.0608173 α lambda -0.5361874E-05 maximum displ.: 0.0450221 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9230455 -0.429230E+02 0.149E-02 1.14 0.0 T 2 -42.9230455 -0.451383E-07 0.101E-02 1.14 1.9 T 3 -42.9230453 0.241315E-06 0.798E-03 1.14 2.4 T 4 -42.9230442 0.112058E-05 0.110E-02 1.14 1.8 T 5 -42.9230457 -0.151414E-05 0.148E-03 1.14 13.0 T 6 -42.9230457 -0.100662E-07 0.672E-04 1.14 28.6 T 7 -42.9230457 -0.112431E-08 0.405E-04 1.14 47.5 T 8 -42.9230457 0.363542E-09 0.360E-04 1.14 53.5 T 9 -42.9230457 -0.103952E-08 0.259E-04 1.14 74.4 T 10 -42.9230457 -0.617639E-09 0.173E-04 1.14 111.0 T 11 -42.9230457 -0.111640E-09 0.914E-05 1.14 210.6 T 12 -42.9230457 -0.108152E-09 0.433E-05 1.14 444.5 T 13 -42.9230457 -0.193836E-10 0.173E-05 1.14 1110.3 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781652 Eh change -0.3138681E-05 Eh gradient norm : 0.0005670 Eh/α predicted -0.2689881E-05 ( -14.30%) displ. norm : 0.0341597 α lambda -0.1283788E-05 maximum displ.: 0.0212135 α in ANC's #6, #5, #3, ... ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ iter E dE RMSdq gap omega full diag 1 -42.9230499 -0.429230E+02 0.861E-03 1.14 0.0 T 2 -42.9230499 -0.218922E-07 0.570E-03 1.14 3.4 T 3 -42.9230499 0.222234E-07 0.352E-03 1.14 5.5 T 4 -42.9230492 0.703795E-06 0.772E-03 1.14 2.5 T 5 -42.9230500 -0.754203E-06 0.131E-03 1.14 14.7 T 6 -42.9230500 -0.153465E-07 0.555E-04 1.14 34.7 T 7 -42.9230500 -0.182180E-08 0.392E-04 1.14 49.1 T 8 -42.9230500 -0.167912E-08 0.173E-04 1.14 111.2 T 9 -42.9230500 -0.304134E-09 0.116E-04 1.14 165.2 T 10 -42.9230500 -0.873399E-10 0.714E-05 1.14 269.4 T 11 -42.9230500 -0.390727E-10 0.246E-05 1.14 781.6 T 12 -42.9230500 -0.106581E-11 0.139E-05 1.14 1381.0 T SCC iter. ... 0 min, 0.024 sec gradient ... 0 min, 0.003 sec * total energy : -42.4781662 Eh change -0.9449850E-06 Eh gradient norm : 0.0006433 Eh/α predicted -0.6456089E-06 ( -31.68%) displ. norm : 0.0669720 α lambda -0.1502156E-05 maximum displ.: 0.0417383 α in ANC's #6, #5, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 43 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0182255 Eh -11.4367 kcal/mol total RMSD : 0.8967921 a0 0.4746 Å total power (kW/mol): -1.1128178 (step) -3.7113 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.893 sec optimizer setup ... 0 min, 0.003 sec ( 0.026%) model hessian ... 0 min, 0.000 sec ( 0.001%) ANC generation ... 0 min, 0.001 sec ( 0.007%) coordinate transformation ... 0 min, 0.000 sec ( 0.004%) single point calculation ... 0 min, 12.785 sec ( 99.163%) optimization log ... 0 min, 0.005 sec ( 0.036%) hessian update ... 0 min, 0.091 sec ( 0.709%) rational function ... 0 min, 0.005 sec ( 0.041%) ================ final structure: ================ xtb: 6.6.1 (8d0f1dd) 12232322103D 27 28 0 0 0 999 V2000 0.8752 -0.4693 -0.0877 Ru 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.9736 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -1.6767 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -1.6584 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 -2.6842 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -1.7318 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -1.3097 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -2.7234 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7812 -1.1028 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -0.1522 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -2.2641 -0.7796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 1.3643 0.6202 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 0.5483 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 1.3031 -0.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 1.8200 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 1.3661 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 0.5872 1.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 2.4563 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 1.5354 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 -0.1444 2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -1.2093 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -0.0196 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 0.2334 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 1.5199 -2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 0.8792 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 1.2551 -2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 2.5638 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 1 1 0 0 0 0 6 8 1 0 0 0 0 7 6 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 21 20 1 0 0 0 0 22 20 1 0 0 0 0 23 20 1 0 0 0 0 17 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 1 0 0 0 0 27 24 1 0 0 0 0 14 24 1 0 0 0 0 1 13 1 0 0 0 0 M END $$$$ Bond Distances (Angstroems) --------------------------- Ru1-C2=1.9862 Ru1-C4=2.3337 Ru1-C6=1.9855 Ru1-Cl11=2.3494 Ru1-Cl12=2.3268 Ru1-C13=1.9755 C2-Ru1=1.9862 C2-H3=1.0945 C2-C4=1.5450 C2-H10=1.0957 H3-C2=1.0945 C4-Ru1=2.3337 C4-C2=1.5450 C4-H5=1.0950 C4-C6=1.5440 C4-H9=1.0948 H5-C4=1.0950 C6-Ru1=1.9855 C6-C4=1.5440 C6-H7=1.0954 C6-H8=1.0941 H7-C6=1.0954 H8-C6=1.0941 H9-C4=1.0948 H10-C2=1.0957 Cl11-Ru1=2.3494 Cl12-Ru1=2.3268 C13-Ru1=1.9755 C13-N14=1.3420 C13-N17=1.3434 N14-C13=1.3420 N14-C15=1.3716 N14-C24=1.4388 C15-N14=1.3716 C15-C16=1.3543 C15-H18=1.0703 C16-C15=1.3543 C16-N17=1.3695 C16-H19=1.0705 N17-C13=1.3434 N17-C16=1.3695 N17-C20=1.4400 H18-C15=1.0703 H19-C16=1.0705 C20-N17=1.4400 C20-H21=1.0951 C20-H22=1.0975 C20-H23=1.0887 H21-C20=1.0951 H22-C20=1.0975 H23-C20=1.0887 C24-N14=1.4388 C24-H25=1.0994 C24-H26=1.0909 C24-H27=1.0919 H25-C24=1.0994 H26-C24=1.0909 H27-C24=1.0919 C H Rav=1.0910 sigma=0.0088 Rmin=1.0703 Rmax=1.0994 14 C C Rav=1.4811 sigma=0.0897 Rmin=1.3543 Rmax=1.5450 3 N C Rav=1.3842 sigma=0.0407 Rmin=1.3420 Rmax=1.4400 6 Ru C Rav=2.0702 sigma=0.1522 Rmin=1.9755 Rmax=2.3337 4 Ru Cl Rav=2.3381 sigma=0.0113 Rmin=2.3268 Rmax=2.3494 2 selected bond angles (degree) -------------------- C4-Ru1-C2= 40.93 C6-Ru1-C2= 81.19 C6-Ru1-C4= 40.90 Cl11-Ru1-C2= 89.69 Cl11-Ru1-C4= 94.91 Cl11-Ru1-C6= 89.27 Cl12-Ru1-C2= 92.56 Cl12-Ru1-C4= 87.74 Cl12-Ru1-C6= 92.51 Cl12-Ru1-Cl11=177.32 C13-Ru1-C2=139.76 C13-Ru1-C4=179.12 C13-Ru1-C6=138.55 C13-Ru1-Cl11= 85.71 C13-Ru1-Cl12= 91.63 H3-C2-Ru1=116.56 C4-C2-Ru1= 81.70 C4-C2-H3=113.54 H10-C2-Ru1=115.89 H10-C2-H3=112.70 H10-C2-C4=112.95 C2-C4-Ru1= 57.37 H5-C4-Ru1=133.65 H5-C4-C2=107.63 C6-C4-Ru1= 57.35 C6-C4-C2=113.58 C6-C4-H5=107.69 H9-C4-Ru1=115.74 H9-C4-C2=108.64 H9-C4-H5=110.61 H9-C4-C6=108.68 C4-C6-Ru1= 81.75 H7-C6-Ru1=115.65 H7-C6-C4=112.94 H8-C6-Ru1=116.57 H8-C6-C4=113.71 H8-C6-H7=112.74 selected dihedral angles (degree) --------------------------------- H3-C2-Ru1-C4=112.23 H3-C2-Ru1-C6=103.67 H3-C2-Ru1-Cl11= 14.36 H3-C2-Ru1-Cl12=195.81 H3-C2-Ru1-C13=291.38 C4-C2-Ru1-C6=351.44 C4-C2-Ru1-Cl11=262.13 C4-C2-Ru1-Cl12= 83.58 C4-C2-Ru1-C13=179.15 H10-C2-Ru1-C4=248.46 H10-C2-Ru1-C6=239.89 H10-C2-Ru1-Cl11=150.59 H10-C2-Ru1-Cl12=332.04 H10-C2-Ru1-C13= 67.60 C2-C4-Ru1-C6=167.02 C2-C4-Ru1-Cl11= 83.83 C2-C4-Ru1-Cl12=263.47 C2-C4-Ru1-C13=218.71 H5-C4-Ru1-C2=276.53 H5-C4-Ru1-C6= 83.55 H5-C4-Ru1-Cl11= 0.36 H5-C4-Ru1-Cl12=180.00 H5-C4-Ru1-C13=135.24 C6-C4-Ru1-C2=192.98 C6-C4-Ru1-Cl11=276.82 C6-C4-Ru1-Cl12= 96.46 C6-C4-Ru1-C13= 51.69 H9-C4-Ru1-C2= 96.47 H9-C4-Ru1-C6=263.49 H9-C4-Ru1-Cl11=180.30 H9-C4-Ru1-Cl12=359.94 H9-C4-Ru1-C13=315.18 Ru1-C4-C2-H3=244.58 Ru1-C4-C2-H10=114.67 H5-C4-C2-Ru1=131.04 H5-C4-C2-H3= 15.62 H5-C4-C2-H10=245.71 C6-C4-C2-Ru1= 11.91 C6-C4-C2-H3=256.49 C6-C4-C2-H10=126.58 H9-C4-C2-Ru1=250.84 H9-C4-C2-H3=135.42 H9-C4-C2-H10= 5.51 C4-C6-Ru1-C2= 8.57 C4-C6-Ru1-Cl11= 98.36 C4-C6-Ru1-Cl12=276.36 C4-C6-Ru1-C13=181.04 H7-C6-Ru1-C2=120.11 H7-C6-Ru1-C4=111.55 H7-C6-Ru1-Cl11=209.91 H7-C6-Ru1-Cl12= 27.91 H7-C6-Ru1-C13=292.59 H8-C6-Ru1-C2=256.13 H8-C6-Ru1-C4=247.56 H8-C6-Ru1-Cl11=345.92 H8-C6-Ru1-Cl12=163.92 H8-C6-Ru1-C13= 68.60 Ru1-C6-C4-C2=348.08 Ru1-C6-C4-H5=228.99 Ru1-C6-C4-H9=109.13 H7-C6-C4-Ru1=245.57 H7-C6-C4-C2=233.65 H7-C6-C4-H5=114.56 H7-C6-C4-H9=354.70 H8-C6-C4-Ru1=115.46 H8-C6-C4-C2=103.54 H8-C6-C4-H5=344.45 H8-C6-C4-H9=224.59 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 84 : : # atomic orbitals 81 : : # shells 43 : : # electrons 78 : : max. iterations 1000 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation false : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 0.0500000 : : -> integral cutoff 0.3801030E+02 : : -> integral neglect 0.5000000E-09 : : -> SCF convergence 0.5000000E-07 Eh : : -> wf. convergence 0.5000000E-05 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -42.9230500 -0.429230E+02 0.401E-06 1.14 0.0 T 2 -42.9230500 0.589750E-12 0.613E-06 1.14 3137.6 T 3 -42.9230500 -0.625278E-12 0.313E-06 1.14 6150.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0235581 -27.8524 ... ... ... ... 33 2.0000 -0.3847392 -10.4693 34 2.0000 -0.3842209 -10.4552 35 2.0000 -0.3806820 -10.3589 36 2.0000 -0.3803579 -10.3501 37 2.0000 -0.3760822 -10.2337 38 2.0000 -0.3430004 -9.3335 39 2.0000 -0.3389264 -9.2227 (HOMO) 40 -0.2968924 -8.0789 (LUMO) 41 -0.2635517 -7.1716 42 -0.2237748 -6.0892 43 -0.2195600 -5.9745 44 -0.1994331 -5.4269 ... ... ... 81 2.2759730 61.9324 ------------------------------------------------------------- HL-Gap 0.0420341 Eh 1.1438 eV Fermi-level -0.3179029 Eh -8.6506 eV SCC (total) 0 d, 0 h, 0 min, 0.011 sec SCC setup ... 0 min, 0.000 sec ( 0.770%) Dispersion ... 0 min, 0.000 sec ( 1.490%) classical contributions ... 0 min, 0.000 sec ( 0.198%) integral evaluation ... 0 min, 0.001 sec ( 11.467%) iterations ... 0 min, 0.007 sec ( 60.476%) molecular gradient ... 0 min, 0.003 sec ( 24.016%) printout ... 0 min, 0.000 sec ( 1.399%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -42.478166181233 Eh :: :: gradient norm 0.000643420733 Eh/a0 :: :: HOMO-LUMO gap 1.143805375861 eV :: ::.................................................:: :: SCC energy -42.923049985762 Eh :: :: -> isotropic ES 0.045870929819 Eh :: :: -> anisotropic ES -0.001960231403 Eh :: :: -> anisotropic XC 0.013504735600 Eh :: :: -> dispersion -0.031020872262 Eh :: :: repulsion energy 0.444473025526 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000007 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0235581 -27.8524 ... ... ... ... 27 2.0000 -0.4515633 -12.2877 28 2.0000 -0.4432054 -12.0602 29 2.0000 -0.4318080 -11.7501 30 2.0000 -0.4121049 -11.2139 31 2.0000 -0.4077760 -11.0961 32 2.0000 -0.3874756 -10.5437 33 2.0000 -0.3847392 -10.4693 34 2.0000 -0.3842209 -10.4552 35 2.0000 -0.3806820 -10.3589 36 2.0000 -0.3803579 -10.3501 37 2.0000 -0.3760822 -10.2337 38 2.0000 -0.3430004 -9.3335 39 2.0000 -0.3389264 -9.2227 (HOMO) 40 -0.2968924 -8.0789 (LUMO) 41 -0.2635517 -7.1716 42 -0.2237748 -6.0892 43 -0.2195600 -5.9745 44 -0.1994331 -5.4269 45 -0.0292120 -0.7949 46 0.0164276 0.4470 47 0.0524025 1.4259 48 0.0687931 1.8720 49 0.0918809 2.5002 50 0.0955791 2.6008 ... ... ... 81 2.2759730 61.9324 ------------------------------------------------------------- HL-Gap 0.0420341 Eh 1.1438 eV Fermi-level -0.3179029 Eh -8.6506 eV # Z covCN q C6AA α(0) 1 44 Ru 5.125 -0.085 319.469 37.861 2 6 C 3.740 -0.041 21.391 6.599 3 1 H 0.924 0.072 2.059 2.244 4 6 C 4.509 -0.013 20.728 6.466 5 1 H 0.924 0.066 2.135 2.285 6 6 C 3.740 -0.041 21.387 6.598 7 1 H 0.924 0.070 2.086 2.259 8 1 H 0.924 0.074 2.045 2.236 9 1 H 0.924 0.067 2.115 2.274 10 1 H 0.924 0.070 2.086 2.259 11 17 Cl 0.818 -0.449 113.820 16.321 12 17 Cl 0.821 -0.445 113.691 16.311 13 6 C 2.999 0.055 26.751 8.484 14 7 N 2.890 0.034 20.651 6.749 15 6 C 3.026 -0.018 28.427 8.746 16 6 C 3.024 -0.016 28.372 8.737 17 7 N 2.897 0.035 20.628 6.746 18 1 H 0.927 0.065 2.142 2.289 19 1 H 0.926 0.064 2.148 2.292 20 6 C 3.692 -0.053 21.710 6.667 21 1 H 0.924 0.095 1.833 2.117 22 1 H 0.924 0.106 1.732 2.058 23 1 H 0.925 0.073 2.051 2.239 24 6 C 3.691 -0.051 21.684 6.664 25 1 H 0.923 0.113 1.674 2.023 26 1 H 0.924 0.077 2.012 2.218 27 1 H 0.924 0.077 2.008 2.216 Mol. C6AA /au·bohr⁶ : 11335.761618 Mol. C8AA /au·bohr⁸ : 402069.942551 Mol. α(0) /au : 173.959359 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 44 Ru 5.677 -- 2 C 1.105 6 C 1.102 13 C 0.977 12 Cl 0.803 11 Cl 0.784 4 C 0.171 2 6 C 3.978 -- 1 Ru 1.105 4 C 0.950 3 H 0.918 10 H 0.909 3 1 H 0.993 -- 2 C 0.918 4 6 C 3.994 -- 9 H 0.953 6 C 0.952 2 C 0.950 5 H 0.940 1 Ru 0.171 5 1 H 0.995 -- 4 C 0.940 6 6 C 3.976 -- 1 Ru 1.102 4 C 0.952 8 H 0.917 7 H 0.909 7 1 H 0.993 -- 6 C 0.909 8 1 H 0.993 -- 6 C 0.917 9 1 H 0.995 -- 4 C 0.953 10 1 H 0.993 -- 2 C 0.909 11 17 Cl 0.959 -- 1 Ru 0.784 12 17 Cl 0.979 -- 1 Ru 0.803 13 6 C 3.781 -- 14 N 1.285 17 N 1.278 1 Ru 0.977 14 7 N 3.669 -- 13 C 1.285 15 C 1.177 24 C 0.991 15 6 C 3.950 -- 16 C 1.628 14 N 1.177 18 H 0.967 16 6 C 3.950 -- 15 C 1.628 17 N 1.182 19 H 0.967 17 7 N 3.669 -- 13 C 1.278 16 C 1.182 20 C 0.988 18 1 H 0.995 -- 15 C 0.967 19 1 H 0.995 -- 16 C 0.967 20 6 C 3.956 -- 17 N 0.988 23 H 0.980 21 H 0.955 22 H 0.935 21 1 H 0.991 -- 20 C 0.955 22 1 H 0.988 -- 20 C 0.935 23 1 H 0.994 -- 20 C 0.980 24 6 C 3.954 -- 14 N 0.991 26 H 0.974 27 H 0.971 25 H 0.923 25 1 H 0.987 -- 24 C 0.923 26 1 H 0.994 -- 24 C 0.974 27 1 H 0.994 -- 24 C 0.971 --------------------------------------------------------------------------- Topologies differ in bond orders Writing corrected topology to xtbtopo.sdf molecular dipole: x y z tot (Debye) q only: -1.504 0.815 0.175 full: -1.257 0.883 0.205 3.940 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 2.811 -21.315 -13.186 -7.687 -11.728 10.374 q+dip: 5.451 -25.610 -14.649 -8.735 -12.321 9.198 full: 5.398 -25.320 -14.659 -8.660 -12.300 9.262 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 310.1812794 center of mass at/Å : 0.3008783 -0.1478615 -0.0301905 moments of inertia/u·Å² : 0.6847268E+03 0.1173450E+04 0.1278871E+04 rotational constants/cm⁻¹ : 0.2461950E-01 0.1436587E-01 0.1318165E-01 * 28 selected distances # Z # Z value/Å 1 44 Ru 2 6 C 1.9861987 2 6 C 3 1 H 1.0945073 2 6 C 4 6 C 1.5449847 4 6 C 5 1 H 1.0950124 1 44 Ru 6 6 C 1.9854732 4 6 C 6 6 C 1.5439761 6 6 C 7 1 H 1.0953669 6 6 C 8 1 H 1.0940950 4 6 C 9 1 H 1.0948051 2 6 C 10 1 H 1.0956958 1 44 Ru 11 17 Cl 2.3493694 (max) 1 44 Ru 12 17 Cl 2.3268441 1 44 Ru 13 6 C 1.9755151 13 6 C 14 7 N 1.3419802 14 7 N 15 6 C 1.3716153 15 6 C 16 6 C 1.3542808 13 6 C 17 7 N 1.3434104 16 6 C 17 7 N 1.3694742 15 6 C 18 1 H 1.0702877 (min) 16 6 C 19 1 H 1.0704669 17 7 N 20 6 C 1.4399954 20 6 C 21 1 H 1.0951498 20 6 C 22 1 H 1.0974663 20 6 C 23 1 H 1.0886948 14 7 N 24 6 C 1.4388219 24 6 C 25 1 H 1.0993787 24 6 C 26 1 H 1.0908773 24 6 C 27 1 H 1.0918751 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 14 1.0909771 1.0993787 1.0702877 6 C 6 C 3 1.4810805 1.5449847 1.3542808 6 C 7 N 6 1.3842162 1.4399954 1.3419802 6 C 44 Ru 3 1.9823957 1.9861987 1.9755151 17 Cl 44 Ru 2 2.3381068 2.3493694 2.3268441 optimized geometry written to: xtbopt.sdf ------------------------------------------------- | TOTAL ENERGY -42.478166181233 Eh | | GRADIENT NORM 0.000643420733 Eh/α | | HOMO-LUMO GAP 1.143805375861 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/12/23 at 22:10:59.109 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 13.343 sec * cpu-time: 0 d, 0 h, 3 min, 31.981 sec * ratio c/w: 15.887 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.343 sec * cpu-time: 0 d, 0 h, 0 min, 5.402 sec * ratio c/w: 15.765 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.905 sec Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL normal termination of xtb * cpu-time: 0 d, 0 h, 3 min, 25.100 sec * ratio c/w: 15.893 speedup