----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:35:05.775 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 146 : : # electrons 257 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -138.2620584 -0.138262E+03 0.588E+00 1.58 0.0 T 2 -135.9281572 0.233390E+01 0.635E+00 0.22 1.0 T 3 -139.7176974 -0.378954E+01 0.349E+00 0.85 1.0 T 4 -139.7977038 -0.800065E-01 0.175E+00 0.90 1.0 T 5 -139.1874275 0.610276E+00 0.291E+00 0.09 1.0 T 6 -139.7967978 -0.609370E+00 0.191E+00 0.30 1.0 T 7 -139.8075592 -0.107615E-01 0.114E+00 0.52 1.0 T 8 -139.8551072 -0.475480E-01 0.592E-01 0.27 1.0 T 9 -139.8646166 -0.950943E-02 0.265E-01 0.14 1.0 T 10 -139.8655252 -0.908611E-03 0.277E-01 0.15 1.0 T 11 -139.8624687 0.305655E-02 0.493E-01 0.05 1.0 T 12 -139.8662768 -0.380815E-02 0.257E-01 0.13 1.0 T 13 -139.8675479 -0.127104E-02 0.212E-01 0.13 1.0 T 14 -139.8692481 -0.170020E-02 0.187E-02 0.09 1.0 T 15 -139.8691388 0.109243E-03 0.526E-02 0.09 1.0 T 16 -139.8692541 -0.115245E-03 0.277E-02 0.10 1.0 T 17 -139.8692744 -0.203640E-04 0.704E-03 0.10 1.5 T 18 -139.8692721 0.235112E-05 0.135E-02 0.10 1.0 T 19 -139.8692786 -0.655924E-05 0.312E-03 0.10 3.3 T 20 -139.8692780 0.643322E-06 0.460E-03 0.10 2.2 T 21 -139.8692790 -0.991523E-06 0.702E-04 0.10 14.6 T 22 -139.8692790 -0.311534E-07 0.522E-04 0.10 19.7 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6855909 -18.6559 ... ... ... ... 123 2.0000 -0.3664362 -9.9712 124 2.0000 -0.3659806 -9.9588 125 2.0000 -0.3588282 -9.7642 126 2.0000 -0.3579414 -9.7401 127 2.0000 -0.3375779 -9.1860 128 1.9909 -0.3007291 -8.1833 129 0.8489 -0.2917831 -7.9398 (HOMO) 130 0.1087 -0.2882064 -7.8425 (LUMO) 131 0.0515 -0.2874374 -7.8216 132 -0.2695754 -7.3355 133 -0.2547465 -6.9320 134 -0.2529867 -6.8841 ... ... ... 250 1.8049399 49.1149 ------------------------------------------------------------- HL-Gap 0.0035768 Eh 0.0973 eV Fermi-level -0.2932396 Eh -7.9795 eV SCC (total) 0 d, 0 h, 0 min, 0.211 sec SCC setup ... 0 min, 0.002 sec ( 1.079%) Dispersion ... 0 min, 0.002 sec ( 0.860%) classical contributions ... 0 min, 0.000 sec ( 0.099%) integral evaluation ... 0 min, 0.013 sec ( 6.193%) iterations ... 0 min, 0.165 sec ( 78.151%) molecular gradient ... 0 min, 0.028 sec ( 13.153%) printout ... 0 min, 0.001 sec ( 0.450%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -137.964973936952 Eh :: :: total w/o Gsasa/hb -137.922098018197 Eh :: :: gradient norm 0.078037016564 Eh/a0 :: :: HOMO-LUMO gap 0.097328808856 eV :: ::.................................................:: :: SCC energy -139.869279025362 Eh :: :: -> isotropic ES 0.123348186728 Eh :: :: -> anisotropic ES 0.026518807720 Eh :: :: -> anisotropic XC 0.101741011754 Eh :: :: -> dispersion -0.141025194052 Eh :: :: -> Gsolv -0.061731938168 Eh :: :: -> Gelec -0.018856019413 Eh :: :: -> Gsasa -0.047399798627 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.895586382528 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9326037096169276E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010100 0.010155 0.010230 0.010349 0.010439 0.010507 0.010730 0.010833 0.011069 0.011129 Highest eigenvalues 1.995350 2.065087 2.068859 2.125613 2.131511 2.139867 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -139.8692790 -0.139869E+03 0.127E-04 0.10 0.0 T 2 -139.8692790 0.740253E-07 0.126E-03 0.10 8.2 T 3 -139.8692790 -0.724827E-07 0.166E-04 0.10 61.8 T 4 -139.8692790 -0.229272E-08 0.921E-05 0.10 111.4 T SCC iter. ... 0 min, 0.031 sec gradient ... 0 min, 0.027 sec * total energy : -137.9649739 Eh change -0.7334734E-08 Eh gradient norm : 0.0780362 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3601034 α lambda -0.1677360E-01 maximum displ.: 0.1403011 α in ANC's #55, #60, #148, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -139.9703556 -0.139970E+03 0.296E-01 0.08 0.0 T 2 -139.9408733 0.294823E-01 0.959E-01 0.41 1.0 T 3 -139.9720518 -0.311785E-01 0.211E-01 0.12 1.0 T 4 -139.9725882 -0.536440E-03 0.115E-01 0.10 1.0 T 5 -139.9721470 0.441220E-03 0.125E-01 0.08 1.0 T 6 -139.9711818 0.965195E-03 0.218E-01 0.14 1.0 T 7 -139.9726150 -0.143322E-02 0.403E-02 0.10 1.0 T 8 -139.9726264 -0.113762E-04 0.405E-02 0.10 1.0 T 9 -139.9726637 -0.373005E-04 0.150E-02 0.10 1.0 T 10 -139.9726532 0.105329E-04 0.237E-02 0.09 1.0 T 11 -139.9726741 -0.209233E-04 0.828E-03 0.10 1.2 T 12 -139.9726767 -0.258087E-05 0.168E-03 0.10 6.1 T 13 -139.9726765 0.232459E-06 0.263E-03 0.10 3.9 T 14 -139.9726767 -0.283565E-06 0.705E-04 0.10 14.6 T 15 -139.9726767 -0.142911E-07 0.306E-04 0.10 33.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.027 sec * total energy : -137.9763361 Eh change -0.1136220E-01 Eh gradient norm : 0.0283363 Eh/α predicted -0.9475739E-02 ( -16.60%) displ. norm : 0.3787007 α lambda -0.5130531E-02 maximum displ.: 0.1465167 α in ANC's #55, #23, #36, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -140.0224157 -0.140022E+03 0.328E-01 0.07 0.0 T 2 -139.9869782 0.354375E-01 0.111E+00 0.50 1.0 T 3 -140.0222891 -0.353109E-01 0.389E-01 0.18 1.0 T 4 -140.0240028 -0.171371E-02 0.215E-01 0.15 1.0 T 5 -140.0199588 0.404401E-02 0.372E-01 0.05 1.0 T 6 -140.0255914 -0.563263E-02 0.985E-02 0.12 1.0 T 7 -140.0258014 -0.210035E-03 0.591E-02 0.09 1.0 T 8 -140.0258116 -0.101931E-04 0.558E-02 0.11 1.0 T 9 -140.0259240 -0.112340E-03 0.450E-03 0.10 2.3 T 10 -140.0259122 0.117720E-04 0.163E-02 0.10 1.0 T 11 -140.0259241 -0.119221E-04 0.358E-03 0.10 2.9 T 12 -140.0259245 -0.376218E-06 0.386E-03 0.10 2.7 T 13 -140.0259235 0.101276E-05 0.520E-03 0.10 2.0 T 14 -140.0259242 -0.756782E-06 0.342E-03 0.10 3.0 T 15 -140.0259247 -0.458198E-06 0.141E-03 0.10 7.3 T 16 -140.0259248 -0.830889E-07 0.168E-04 0.10 61.2 T 17 -140.0259248 0.487574E-09 0.188E-04 0.10 54.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.028 sec * total energy : -137.9793860 Eh change -0.3049844E-02 Eh gradient norm : 0.0109540 Eh/α predicted -0.2936324E-02 ( -3.72%) displ. norm : 0.2968008 α lambda -0.1414077E-02 maximum displ.: 0.0973428 α in ANC's #21, #15, #23, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -140.0269814 -0.140027E+03 0.406E-01 0.05 0.0 T 2 -139.9782665 0.487149E-01 0.137E+00 0.64 1.0 T 3 -140.0261822 -0.479157E-01 0.533E-01 0.25 1.0 T 4 -140.0276002 -0.141793E-02 0.358E-01 0.20 1.0 T 5 -140.0328378 -0.523768E-02 0.599E-02 0.09 1.0 T 6 -140.0323142 0.523679E-03 0.131E-01 0.12 1.0 T 7 -140.0325891 -0.274956E-03 0.926E-02 0.08 1.0 T 8 -140.0327538 -0.164664E-03 0.577E-02 0.09 1.0 T 9 -140.0328920 -0.138191E-03 0.956E-03 0.10 1.1 T 10 -140.0328985 -0.648846E-05 0.872E-03 0.10 1.2 T 11 -140.0329033 -0.480418E-05 0.265E-03 0.10 3.9 T 12 -140.0329024 0.860605E-06 0.559E-03 0.10 1.8 T 13 -140.0329037 -0.125376E-05 0.136E-03 0.10 7.5 T 14 -140.0329037 -0.758516E-07 0.662E-04 0.10 15.5 T 15 -140.0329037 -0.980245E-08 0.298E-04 0.10 34.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.027 sec * total energy : -137.9802192 Eh change -0.8332032E-03 Eh gradient norm : 0.0100614 Eh/α predicted -0.7693855E-03 ( -7.66%) displ. norm : 0.3021831 α lambda -0.8851472E-03 maximum displ.: 0.1132173 α in ANC's #15, #23, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -140.0249566 -0.140025E+03 0.313E-01 0.06 0.0 T 2 -139.9867895 0.381671E-01 0.113E+00 0.55 1.0 T 3 -140.0227624 -0.359729E-01 0.483E-01 0.23 1.0 T 4 -140.0242667 -0.150433E-02 0.340E-01 0.19 1.0 T 5 -140.0289781 -0.471139E-02 0.780E-02 0.09 1.0 T 6 -140.0287081 0.270013E-03 0.109E-01 0.12 1.0 T 7 -140.0290991 -0.390983E-03 0.189E-02 0.09 1.0 T 8 -140.0290307 0.683868E-04 0.501E-02 0.09 1.0 T 9 -140.0291232 -0.925120E-04 0.695E-03 0.09 1.5 T 10 -140.0291277 -0.448277E-05 0.496E-03 0.10 2.1 T 11 -140.0291277 0.375379E-07 0.653E-03 0.09 1.6 T 12 -140.0291294 -0.174464E-05 0.981E-04 0.10 10.5 T 13 -140.0291294 -0.277533E-07 0.482E-04 0.10 21.3 T 14 -140.0291294 0.129598E-07 0.526E-04 0.10 19.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.027 sec * total energy : -137.9807529 Eh change -0.5336796E-03 Eh gradient norm : 0.0060728 Eh/α predicted -0.4831446E-03 ( -9.47%) displ. norm : 0.2320064 α lambda -0.3808290E-03 maximum displ.: 0.0941631 α in ANC's #15, #9, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -140.0241265 -0.140024E+03 0.699E-02 0.09 0.0 T 2 -140.0207188 0.340767E-02 0.354E-01 0.16 1.0 T 3 -140.0237668 -0.304794E-02 0.111E-01 0.08 1.0 T 4 -140.0241260 -0.359191E-03 0.450E-02 0.10 1.0 T 5 -140.0241057 0.202429E-04 0.560E-02 0.09 1.0 T 6 -140.0241661 -0.604027E-04 0.305E-02 0.09 1.0 T 7 -140.0241902 -0.240356E-04 0.132E-02 0.10 1.0 T 8 -140.0241877 0.245805E-05 0.138E-02 0.10 1.0 T 9 -140.0241974 -0.966801E-05 0.151E-03 0.09 6.8 T 10 -140.0241975 -0.141008E-06 0.122E-03 0.09 8.4 T 11 -140.0241975 -0.351434E-08 0.612E-04 0.09 16.8 T 12 -140.0241975 -0.103354E-07 0.240E-04 0.09 42.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.027 sec * total energy : -137.9810335 Eh change -0.2806702E-03 Eh gradient norm : 0.0041313 Eh/α predicted -0.2006780E-03 ( -28.50%) displ. norm : 0.3080181 α lambda -0.3503311E-03 maximum displ.: 0.1225179 α in ANC's #9, #15, #11, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -140.0221124 -0.140022E+03 0.791E-02 0.09 0.0 T 2 -140.0185729 0.353955E-02 0.366E-01 0.15 1.0 T 3 -140.0213585 -0.278562E-02 0.161E-01 0.08 1.0 T 4 -140.0220811 -0.722601E-03 0.540E-02 0.10 1.0 T 5 -140.0218370 0.244071E-03 0.969E-02 0.08 1.0 T 6 -140.0220743 -0.237258E-03 0.529E-02 0.09 1.0 T 7 -140.0221722 -0.979705E-04 0.172E-02 0.09 1.0 T 8 -140.0221693 0.295704E-05 0.207E-02 0.10 1.0 T 9 -140.0221883 -0.190540E-04 0.244E-03 0.09 4.2 T 10 -140.0221887 -0.330262E-06 0.113E-03 0.09 9.0 T 11 -140.0221887 -0.687658E-08 0.468E-04 0.09 21.9 T 12 -140.0221887 -0.117592E-08 0.344E-04 0.09 29.8 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.027 sec * total energy : -137.9812830 Eh change -0.2494492E-03 Eh gradient norm : 0.0042040 Eh/α predicted -0.1917926E-03 ( -23.11%) displ. norm : 0.2848950 α lambda -0.2259967E-03 maximum displ.: 0.1208581 α in ANC's #9, #4, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -140.0239489 -0.140024E+03 0.547E-02 0.09 0.0 T 2 -140.0238955 0.534202E-04 0.131E-01 0.09 1.0 T 3 -140.0239580 -0.625216E-04 0.183E-02 0.09 1.0 T 4 -140.0235146 0.443482E-03 0.106E-01 0.08 1.0 T 5 -140.0239546 -0.440052E-03 0.208E-02 0.09 1.0 T 6 -140.0239568 -0.216332E-05 0.736E-03 0.09 1.4 T 7 -140.0239568 0.187762E-07 0.630E-03 0.09 1.6 T 8 -140.0239604 -0.365908E-05 0.880E-04 0.09 11.7 T 9 -140.0239598 0.635695E-06 0.359E-03 0.09 2.9 T 10 -140.0239605 -0.708258E-06 0.429E-04 0.09 23.9 T 11 -140.0239605 -0.484542E-08 0.217E-04 0.09 47.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -137.9814535 Eh change -0.1704839E-03 Eh gradient norm : 0.0038621 Eh/α predicted -0.1221726E-03 ( -28.34%) displ. norm : 0.2962652 α lambda -0.1990852E-03 maximum displ.: 0.1325511 α in ANC's #9, #4, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -140.0267009 -0.140027E+03 0.619E-02 0.09 0.0 T 2 -140.0246479 0.205300E-02 0.277E-01 0.13 1.0 T 3 -140.0260449 -0.139700E-02 0.148E-01 0.07 1.0 T 4 -140.0266408 -0.595902E-03 0.518E-02 0.10 1.0 T 5 -140.0265279 0.112954E-03 0.709E-02 0.08 1.0 T 6 -140.0267085 -0.180601E-03 0.255E-02 0.09 1.0 T 7 -140.0267352 -0.267305E-04 0.600E-03 0.09 1.7 T 8 -140.0267311 0.408447E-05 0.119E-02 0.09 1.0 T 9 -140.0267382 -0.704574E-05 0.116E-03 0.09 8.8 T 10 -140.0267381 0.422187E-07 0.106E-03 0.09 9.7 T 11 -140.0267382 -0.477400E-07 0.440E-04 0.09 23.3 T 12 -140.0267382 -0.114485E-07 0.326E-04 0.09 31.5 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.027 sec * total energy : -137.9816075 Eh change -0.1540373E-03 Eh gradient norm : 0.0031465 Eh/α predicted -0.1082804E-03 ( -29.71%) displ. norm : 0.3134829 α lambda -0.1829611E-03 maximum displ.: 0.1455754 α in ANC's #9, #4, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -140.0285944 -0.140029E+03 0.717E-02 0.08 0.0 T 2 -140.0241023 0.449217E-02 0.385E-01 0.16 1.0 T 3 -140.0285729 -0.447069E-02 0.877E-02 0.09 1.0 T 4 -140.0285239 0.490966E-04 0.654E-02 0.10 1.0 T 5 -140.0277964 0.727491E-03 0.148E-01 0.07 1.0 T 6 -140.0284914 -0.695052E-03 0.652E-02 0.08 1.0 T 7 -140.0286706 -0.179168E-03 0.196E-02 0.09 1.0 T 8 -140.0286614 0.919242E-05 0.212E-02 0.09 1.0 T 9 -140.0286835 -0.220961E-04 0.160E-03 0.09 6.4 T 10 -140.0286823 0.115707E-05 0.536E-03 0.09 1.9 T 11 -140.0286835 -0.121952E-05 0.350E-04 0.09 29.3 T 12 -140.0286835 -0.145644E-08 0.234E-04 0.09 43.8 T 13 -140.0286835 0.259504E-08 0.392E-04 0.09 26.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -137.9817516 Eh change -0.1440521E-03 Eh gradient norm : 0.0028736 Eh/α predicted -0.1004708E-03 ( -30.25%) displ. norm : 0.3377520 α lambda -0.1725276E-03 maximum displ.: 0.1617634 α in ANC's #9, #4, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -140.0285918 -0.140029E+03 0.951E-02 0.08 0.0 T 2 -140.0201182 0.847354E-02 0.523E-01 0.21 1.0 T 3 -140.0286933 -0.857511E-02 0.101E-01 0.10 1.0 T 4 -140.0285976 0.957726E-04 0.754E-02 0.10 1.0 T 5 -140.0250034 0.359416E-02 0.309E-01 0.05 1.0 T 6 -140.0275873 -0.258387E-02 0.170E-01 0.07 1.0 T 7 -140.0288127 -0.122540E-02 0.210E-02 0.09 1.0 T 8 -140.0287953 0.174077E-04 0.272E-02 0.09 1.0 T 9 -140.0288265 -0.312446E-04 0.972E-03 0.09 1.1 T 10 -140.0288271 -0.557796E-06 0.774E-03 0.09 1.3 T 11 -140.0288294 -0.235840E-05 0.265E-03 0.09 3.9 T 12 -140.0288297 -0.254546E-06 0.271E-04 0.09 37.8 T 13 -140.0288297 0.131718E-07 0.614E-04 0.09 16.7 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -137.9818895 Eh change -0.1379314E-03 Eh gradient norm : 0.0028796 Eh/α predicted -0.9610946E-04 ( -30.32%) displ. norm : 0.3648296 α lambda -0.1623425E-03 maximum displ.: 0.1787277 α in ANC's #9, #4, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -140.0272089 -0.140027E+03 0.111E-01 0.07 0.0 T 2 -140.0167499 0.104590E-01 0.588E-01 0.23 1.0 T 3 -140.0272025 -0.104526E-01 0.132E-01 0.10 1.0 T 4 -140.0272613 -0.588634E-04 0.837E-02 0.10 1.0 T 5 -140.0219095 0.535183E-02 0.378E-01 0.04 1.0 T 6 -140.0261100 -0.420052E-02 0.186E-01 0.06 1.0 T 7 -140.0275315 -0.142145E-02 0.141E-02 0.08 1.0 T 8 -140.0275295 0.201546E-05 0.231E-02 0.09 1.0 T 9 -140.0275490 -0.195626E-04 0.129E-02 0.09 1.0 T 10 -140.0275521 -0.303902E-05 0.777E-03 0.09 1.3 T 11 -140.0275544 -0.230501E-05 0.285E-03 0.09 3.6 T 12 -140.0275547 -0.293325E-06 0.485E-04 0.09 21.2 T 13 -140.0275547 0.259582E-07 0.867E-04 0.09 11.8 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -137.9820184 Eh change -0.1288959E-03 Eh gradient norm : 0.0027515 Eh/α predicted -0.9197698E-04 ( -28.64%) displ. norm : 0.3658252 α lambda -0.1398353E-03 maximum displ.: 0.1825113 α in ANC's #9, #4, #5, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -140.0256921 -0.140026E+03 0.110E-01 0.07 0.0 T 2 -140.0152427 0.104495E-01 0.592E-01 0.22 1.0 T 3 -140.0257149 -0.104723E-01 0.127E-01 0.10 1.0 T 4 -140.0257392 -0.242566E-04 0.832E-02 0.10 1.0 T 5 -140.0202478 0.549137E-02 0.386E-01 0.04 1.0 T 6 -140.0248859 -0.463804E-02 0.166E-01 0.06 1.0 T 7 -140.0260058 -0.111995E-02 0.131E-02 0.08 1.0 T 8 -140.0259790 0.267779E-04 0.299E-02 0.09 1.0 T 9 -140.0260152 -0.361570E-04 0.143E-02 0.09 1.0 T 10 -140.0260196 -0.443943E-05 0.786E-03 0.09 1.3 T 11 -140.0260219 -0.229520E-05 0.249E-03 0.09 4.1 T 12 -140.0260221 -0.214995E-06 0.770E-04 0.09 13.3 T 13 -140.0260221 0.310060E-07 0.108E-03 0.09 9.5 T 14 -140.0260222 -0.432020E-07 0.330E-04 0.08 31.1 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.027 sec * total energy : -137.9821284 Eh change -0.1099629E-03 Eh gradient norm : 0.0026525 Eh/α predicted -0.7927906E-04 ( -27.90%) displ. norm : 0.3523292 α lambda -0.1201632E-03 maximum displ.: 0.1774791 α in ANC's #9, #4, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -140.0248884 -0.140025E+03 0.103E-01 0.07 0.0 T 2 -140.0150572 0.983119E-02 0.576E-01 0.21 1.0 T 3 -140.0249469 -0.988968E-02 0.111E-01 0.10 1.0 T 4 -140.0249223 0.245970E-04 0.788E-02 0.09 1.0 T 5 -140.0207369 0.418531E-02 0.343E-01 0.04 1.0 T 6 -140.0245471 -0.381017E-02 0.123E-01 0.07 1.0 T 7 -140.0251455 -0.598349E-03 0.237E-02 0.09 1.0 T 8 -140.0251177 0.277176E-04 0.329E-02 0.09 1.0 T 9 -140.0251635 -0.457145E-04 0.117E-02 0.08 1.0 T 10 -140.0251660 -0.250869E-05 0.712E-03 0.08 1.4 T 11 -140.0251678 -0.183710E-05 0.205E-03 0.08 5.0 T 12 -140.0251679 -0.139172E-06 0.829E-04 0.08 12.4 T 13 -140.0251679 0.185727E-08 0.777E-04 0.08 13.2 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.027 sec * total energy : -137.9822214 Eh change -0.9303016E-04 Eh gradient norm : 0.0026762 Eh/α predicted -0.6754449E-04 ( -27.40%) displ. norm : 0.3253580 α lambda -0.1049202E-03 maximum displ.: 0.1649747 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -140.0252609 -0.140025E+03 0.796E-02 0.07 0.0 T 2 -140.0188006 0.646027E-02 0.469E-01 0.17 1.0 T 3 -140.0253338 -0.653312E-02 0.741E-02 0.08 1.0 T 4 -140.0251978 0.135934E-03 0.716E-02 0.09 1.0 T 5 -140.0235658 0.163207E-02 0.225E-01 0.06 1.0 T 6 -140.0251551 -0.158929E-02 0.763E-02 0.07 1.0 T 7 -140.0253304 -0.175296E-03 0.373E-02 0.09 1.0 T 8 -140.0253849 -0.545328E-04 0.850E-03 0.08 1.2 T 9 -140.0253849 -0.178614E-07 0.100E-02 0.08 1.0 T 10 -140.0253887 -0.378929E-05 0.217E-03 0.08 4.7 T 11 -140.0253889 -0.154258E-06 0.746E-04 0.08 13.8 T 12 -140.0253889 -0.157507E-07 0.418E-04 0.08 24.6 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.027 sec * total energy : -137.9823023 Eh change -0.8096421E-04 Eh gradient norm : 0.0024822 Eh/α predicted -0.5801428E-04 ( -28.35%) displ. norm : 0.3142391 α lambda -0.9328020E-04 maximum displ.: 0.1642107 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -140.0262103 -0.140026E+03 0.744E-02 0.07 0.0 T 2 -140.0201686 0.604168E-02 0.450E-01 0.16 1.0 T 3 -140.0262742 -0.610566E-02 0.696E-02 0.08 1.0 T 4 -140.0261428 0.131408E-03 0.693E-02 0.09 1.0 T 5 -140.0247290 0.141378E-02 0.210E-01 0.06 1.0 T 6 -140.0261417 -0.141271E-02 0.631E-02 0.07 1.0 T 7 -140.0262024 -0.606331E-04 0.510E-02 0.09 1.0 T 8 -140.0263006 -0.982443E-04 0.219E-02 0.08 1.0 T 9 -140.0263168 -0.161288E-04 0.102E-02 0.08 1.0 T 10 -140.0263203 -0.358651E-05 0.257E-03 0.08 4.0 T 11 -140.0263205 -0.177163E-06 0.114E-03 0.08 9.0 T 12 -140.0263206 -0.416524E-07 0.524E-04 0.08 19.6 T 13 -140.0263206 -0.105385E-07 0.140E-04 0.08 73.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -137.9823723 Eh change -0.6990695E-04 Eh gradient norm : 0.0021119 Eh/α predicted -0.5124741E-04 ( -26.69%) displ. norm : 0.2793927 α lambda -0.7062172E-04 maximum displ.: 0.1527994 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -140.0271588 -0.140027E+03 0.610E-02 0.07 0.0 T 2 -140.0226888 0.447006E-02 0.381E-01 0.14 1.0 T 3 -140.0272029 -0.451415E-02 0.557E-02 0.08 1.0 T 4 -140.0270883 0.114641E-03 0.616E-02 0.09 1.0 T 5 -140.0261622 0.926082E-03 0.169E-01 0.06 1.0 T 6 -140.0271319 -0.969675E-03 0.410E-02 0.07 1.0 T 7 -140.0271391 -0.727385E-05 0.435E-02 0.09 1.0 T 8 -140.0272076 -0.684976E-04 0.205E-02 0.08 1.0 T 9 -140.0272237 -0.160447E-04 0.588E-03 0.08 1.7 T 10 -140.0272244 -0.684452E-06 0.391E-03 0.08 2.6 T 11 -140.0272249 -0.532303E-06 0.831E-04 0.08 12.3 T 12 -140.0272249 -0.154635E-07 0.559E-04 0.08 18.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.027 sec * total energy : -137.9824253 Eh change -0.5307414E-04 Eh gradient norm : 0.0018644 Eh/α predicted -0.3807164E-04 ( -28.27%) displ. norm : 0.3347374 α lambda -0.5597074E-04 maximum displ.: 0.1933208 α in ANC's #4, #9, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -140.0284884 -0.140028E+03 0.771E-02 0.07 0.0 T 2 -140.0213955 0.709283E-02 0.472E-01 0.17 1.0 T 3 -140.0284741 -0.707857E-02 0.828E-02 0.09 1.0 T 4 -140.0285099 -0.358177E-04 0.583E-02 0.08 1.0 T 5 -140.0260566 0.245327E-02 0.256E-01 0.05 1.0 T 6 -140.0283641 -0.230745E-02 0.596E-02 0.07 1.0 T 7 -140.0283983 -0.341771E-04 0.735E-02 0.09 1.0 T 8 -140.0285872 -0.188902E-03 0.258E-02 0.08 1.0 T 9 -140.0286115 -0.243264E-04 0.890E-03 0.08 1.2 T 10 -140.0286113 0.185002E-06 0.945E-03 0.08 1.1 T 11 -140.0286143 -0.294483E-05 0.245E-03 0.08 4.2 T 12 -140.0286144 -0.174458E-06 0.110E-03 0.08 9.3 T 13 -140.0286145 -0.468912E-07 0.629E-04 0.08 16.3 T 14 -140.0286145 -0.103446E-07 0.138E-04 0.08 74.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.027 sec * total energy : -137.9824806 Eh change -0.5528205E-04 Eh gradient norm : 0.0020818 Eh/α predicted -0.2938067E-04 ( -46.85%) displ. norm : 0.1165499 α lambda -0.3738052E-04 maximum displ.: 0.0717582 α in ANC's #4, #5, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -140.0286421 -0.140029E+03 0.249E-02 0.08 0.0 T 2 -140.0273818 0.126038E-02 0.186E-01 0.10 1.0 T 3 -140.0286381 -0.125630E-02 0.222E-02 0.08 1.0 T 4 -140.0286168 0.212473E-04 0.309E-02 0.07 1.0 T 5 -140.0286480 -0.312131E-04 0.109E-02 0.08 1.0 T 6 -140.0286520 -0.400069E-05 0.464E-03 0.08 2.2 T 7 -140.0286509 0.117947E-05 0.615E-03 0.08 1.7 T 8 -140.0286537 -0.280174E-05 0.107E-03 0.08 9.6 T 9 -140.0286536 0.528636E-07 0.158E-03 0.08 6.5 T 10 -140.0286537 -0.113886E-06 0.196E-04 0.08 52.2 T 11 -140.0286537 0.157515E-07 0.572E-04 0.08 17.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -137.9825130 Eh change -0.3239473E-04 Eh gradient norm : 0.0017885 Eh/α predicted -0.1894661E-04 ( -41.51%) displ. norm : 0.3089225 α lambda -0.7506180E-04 maximum displ.: 0.1709395 α in ANC's #4, #13, #18, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -140.0286985 -0.140029E+03 0.625E-02 0.07 0.0 T 2 -140.0246326 0.406592E-02 0.330E-01 0.13 1.0 T 3 -140.0287323 -0.409967E-02 0.414E-02 0.08 1.0 T 4 -140.0282569 0.475355E-03 0.103E-01 0.06 1.0 T 5 -140.0285694 -0.312473E-03 0.477E-02 0.09 1.0 T 6 -140.0287186 -0.149247E-03 0.177E-02 0.08 1.0 T 7 -140.0287491 -0.304833E-04 0.826E-03 0.08 1.2 T 8 -140.0287509 -0.176207E-05 0.810E-03 0.08 1.3 T 9 -140.0287509 -0.166255E-07 0.833E-03 0.08 1.2 T 10 -140.0287534 -0.250181E-05 0.332E-03 0.08 3.1 T 11 -140.0287538 -0.384588E-06 0.759E-04 0.08 13.5 T 12 -140.0287538 -0.657226E-08 0.235E-04 0.08 43.7 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.027 sec * total energy : -137.9825800 Eh change -0.6702379E-04 Eh gradient norm : 0.0023828 Eh/α predicted -0.3912414E-04 ( -41.63%) displ. norm : 0.1210352 α lambda -0.3019441E-04 maximum displ.: 0.0763197 α in ANC's #4, #5, #13, ... * RMSD in coord.: 0.4602777 α energy gain -0.1760609E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9186291217963924E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010037 0.010090 0.010180 0.010257 0.010381 0.010439 0.010592 0.010836 0.010956 0.011111 0.011432 Highest eigenvalues 2.094888 2.154528 2.160781 2.241065 2.250627 2.257133 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -140.0274860 -0.140027E+03 0.202E-02 0.08 0.0 T 2 -140.0274441 0.419215E-04 0.448E-02 0.08 1.0 T 3 -140.0274202 0.239089E-04 0.433E-02 0.08 1.0 T 4 -140.0272968 0.123372E-03 0.595E-02 0.07 1.0 T 5 -140.0274365 -0.139700E-03 0.279E-02 0.08 1.0 T 6 -140.0274799 -0.433814E-04 0.145E-02 0.08 1.0 T 7 -140.0274869 -0.705406E-05 0.290E-03 0.08 3.5 T 8 -140.0274871 -0.195859E-06 0.127E-03 0.08 8.1 T 9 -140.0274871 -0.169888E-07 0.896E-04 0.08 11.5 T 10 -140.0274872 -0.357319E-07 0.226E-04 0.08 45.3 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.027 sec * total energy : -137.9826057 Eh change -0.2565928E-04 Eh gradient norm : 0.0017920 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0524046 α lambda -0.3281844E-05 maximum displ.: 0.0285016 α in ANC's #4, #10, #26, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -140.0281738 -0.140028E+03 0.213E-02 0.08 0.0 T 2 -140.0253524 0.282132E-02 0.287E-01 0.05 1.0 T 3 -140.0281796 -0.282715E-02 0.157E-02 0.08 1.0 T 4 -140.0281612 0.183855E-04 0.202E-02 0.07 1.0 T 5 -140.0281728 -0.116122E-04 0.131E-02 0.08 1.0 T 6 -140.0281863 -0.135069E-04 0.793E-03 0.08 1.3 T 7 -140.0281879 -0.153001E-05 0.481E-03 0.08 2.1 T 8 -140.0281887 -0.875741E-06 0.207E-03 0.08 5.0 T 9 -140.0281888 -0.117635E-06 0.831E-04 0.08 12.3 T 10 -140.0281889 -0.292224E-07 0.211E-04 0.08 48.7 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -137.9826314 Eh change -0.2574167E-04 Eh gradient norm : 0.0007192 Eh/α predicted -0.1088796E-04 ( -57.70%) displ. norm : 0.1438905 α lambda -0.3768769E-04 maximum displ.: 0.0784530 α in ANC's #4, #10, #13, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -140.0281349 -0.140028E+03 0.543E-02 0.09 0.0 T 2 -140.0064552 0.216797E-01 0.798E-01 0.01 1.0 T 3 -140.0281829 -0.217277E-01 0.346E-02 0.08 1.0 T 4 -140.0281055 0.774118E-04 0.445E-02 0.07 1.0 T 5 -140.0281101 -0.457183E-05 0.316E-02 0.09 1.0 T 6 -140.0282118 -0.101695E-03 0.140E-02 0.08 1.0 T 7 -140.0282192 -0.744045E-05 0.687E-03 0.08 1.5 T 8 -140.0282209 -0.165415E-05 0.142E-03 0.08 7.2 T 9 -140.0282207 0.145807E-06 0.207E-03 0.08 4.9 T 10 -140.0282209 -0.169825E-06 0.631E-04 0.08 16.3 T 11 -140.0282209 0.133742E-07 0.802E-04 0.08 12.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -137.9826687 Eh change -0.3724201E-04 Eh gradient norm : 0.0016530 Eh/α predicted -0.1901915E-04 ( -48.93%) displ. norm : 0.1389889 α lambda -0.2433704E-04 maximum displ.: 0.0807020 α in ANC's #4, #10, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -140.0278530 -0.140028E+03 0.307E-02 0.08 0.0 T 2 -140.0249420 0.291096E-02 0.304E-01 0.05 1.0 T 3 -140.0278301 -0.288805E-02 0.327E-02 0.08 1.0 T 4 -140.0277976 0.324810E-04 0.380E-02 0.07 1.0 T 5 -140.0277617 0.358530E-04 0.362E-02 0.09 1.0 T 6 -140.0278534 -0.916901E-04 0.201E-02 0.08 1.0 T 7 -140.0278707 -0.172251E-04 0.410E-03 0.08 2.5 T 8 -140.0278707 0.145863E-08 0.232E-03 0.08 4.4 T 9 -140.0278708 -0.154586E-06 0.783E-04 0.08 13.1 T 10 -140.0278708 -0.165351E-07 0.370E-04 0.08 27.8 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -137.9826949 Eh change -0.2619789E-04 Eh gradient norm : 0.0017615 Eh/α predicted -0.1228725E-04 ( -53.10%) displ. norm : 0.1761741 α lambda -0.2888962E-04 maximum displ.: 0.1017330 α in ANC's #4, #10, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -140.0278093 -0.140028E+03 0.420E-02 0.08 0.0 T 2 -140.0230852 0.472410E-02 0.400E-01 0.04 1.0 T 3 -140.0275728 -0.448754E-02 0.747E-02 0.09 1.0 T 4 -140.0277816 -0.208871E-03 0.339E-02 0.08 1.0 T 5 -140.0277691 0.125536E-04 0.276E-02 0.09 1.0 T 6 -140.0278245 -0.553742E-04 0.104E-02 0.08 1.0 T 7 -140.0278350 -0.105623E-04 0.657E-03 0.08 1.6 T 8 -140.0278363 -0.125126E-05 0.173E-03 0.08 5.9 T 9 -140.0278364 -0.887574E-07 0.394E-04 0.08 26.1 T 10 -140.0278363 0.565240E-08 0.438E-04 0.08 23.4 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -137.9827297 Eh change -0.3483309E-04 Eh gradient norm : 0.0013540 Eh/α predicted -0.1464895E-04 ( -57.95%) displ. norm : 0.3051223 α lambda -0.4940867E-04 maximum displ.: 0.1754858 α in ANC's #4, #10, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -140.0276525 -0.140028E+03 0.571E-02 0.09 0.0 T 2 -140.0175486 0.101039E-01 0.574E-01 0.03 1.0 T 3 -140.0273960 -0.984739E-02 0.844E-02 0.09 1.0 T 4 -140.0275879 -0.191945E-03 0.493E-02 0.07 1.0 T 5 -140.0275298 0.581168E-04 0.416E-02 0.09 1.0 T 6 -140.0276827 -0.152888E-03 0.149E-02 0.08 1.0 T 7 -140.0277011 -0.183878E-04 0.120E-02 0.08 1.0 T 8 -140.0277039 -0.284612E-05 0.406E-03 0.08 2.5 T 9 -140.0277044 -0.424849E-06 0.270E-03 0.08 3.8 T 10 -140.0277047 -0.348669E-06 0.439E-04 0.08 23.4 T 11 -140.0277047 -0.120502E-08 0.405E-04 0.08 25.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -137.9827873 Eh change -0.5761266E-04 Eh gradient norm : 0.0014616 Eh/α predicted -0.2572760E-04 ( -55.34%) displ. norm : 0.4078845 α lambda -0.5685657E-04 maximum displ.: 0.2339248 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -140.0268430 -0.140027E+03 0.732E-02 0.09 0.0 T 2 -140.0130323 0.138107E-01 0.685E-01 0.03 1.0 T 3 -140.0261777 -0.131454E-01 0.129E-01 0.10 1.0 T 4 -140.0267872 -0.609506E-03 0.523E-02 0.08 1.0 T 5 -140.0266640 0.123216E-03 0.449E-02 0.09 1.0 T 6 -140.0268879 -0.223914E-03 0.146E-02 0.08 1.0 T 7 -140.0269076 -0.196879E-04 0.158E-02 0.09 1.0 T 8 -140.0269128 -0.517202E-05 0.652E-03 0.08 1.6 T 9 -140.0269139 -0.112364E-05 0.435E-03 0.08 2.4 T 10 -140.0269149 -0.978488E-06 0.849E-04 0.08 12.1 T 11 -140.0269149 -0.276061E-07 0.327E-04 0.08 31.4 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -137.9828551 Eh change -0.6777466E-04 Eh gradient norm : 0.0021492 Eh/α predicted -0.3053155E-04 ( -54.95%) displ. norm : 0.3256264 α lambda -0.6310370E-04 maximum displ.: 0.1868051 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -140.0268599 -0.140027E+03 0.506E-02 0.09 0.0 T 2 -140.0227588 0.410111E-02 0.385E-01 0.05 1.0 T 3 -140.0265035 -0.374471E-02 0.930E-02 0.10 1.0 T 4 -140.0267650 -0.261513E-03 0.505E-02 0.08 1.0 T 5 -140.0266745 0.905434E-04 0.418E-02 0.09 1.0 T 6 -140.0268839 -0.209419E-03 0.132E-02 0.08 1.0 T 7 -140.0268872 -0.328840E-05 0.104E-02 0.09 1.0 T 8 -140.0268903 -0.315867E-05 0.123E-03 0.08 8.3 T 9 -140.0268901 0.204832E-06 0.230E-03 0.08 4.5 T 10 -140.0268903 -0.119325E-06 0.180E-03 0.08 5.7 T 11 -140.0268904 -0.166498E-06 0.280E-04 0.08 36.6 T 12 -140.0268904 0.207288E-08 0.439E-04 0.08 23.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.027 sec * total energy : -137.9829108 Eh change -0.5570138E-04 Eh gradient norm : 0.0022024 Eh/α predicted -0.3489949E-04 ( -37.35%) displ. norm : 0.4717539 α lambda -0.9631894E-04 maximum displ.: 0.2698499 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -140.0269160 -0.140027E+03 0.688E-02 0.09 0.0 T 2 -140.0194425 0.747355E-02 0.515E-01 0.04 1.0 T 3 -140.0263565 -0.691395E-02 0.121E-01 0.11 1.0 T 4 -140.0266995 -0.343089E-03 0.728E-02 0.07 1.0 T 5 -140.0264697 0.229791E-03 0.633E-02 0.09 1.0 T 6 -140.0269522 -0.482476E-03 0.252E-02 0.09 1.0 T 7 -140.0269642 -0.119908E-04 0.156E-02 0.09 1.0 T 8 -140.0269708 -0.655097E-05 0.318E-03 0.09 3.2 T 9 -140.0269706 0.160646E-06 0.341E-03 0.09 3.0 T 10 -140.0269707 -0.143887E-06 0.307E-03 0.09 3.3 T 11 -140.0269712 -0.482419E-06 0.568E-04 0.09 18.1 T 12 -140.0269712 -0.325488E-08 0.625E-04 0.09 16.4 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.027 sec * total energy : -137.9829931 Eh change -0.8229704E-04 Eh gradient norm : 0.0019658 Eh/α predicted -0.5887936E-04 ( -28.46%) displ. norm : 0.7626820 α lambda -0.1039521E-03 maximum displ.: 0.4360817 α in ANC's #4, #10, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -140.0264456 -0.140026E+03 0.960E-02 0.09 0.0 T 2 -140.0202625 0.618312E-02 0.484E-01 0.05 1.0 T 3 -140.0252626 -0.500012E-02 0.181E-01 0.12 1.0 T 4 -140.0252326 0.299953E-04 0.156E-01 0.06 1.0 T 5 -140.0251812 0.513933E-04 0.104E-01 0.08 1.0 T 6 -140.0263261 -0.114488E-02 0.821E-02 0.10 1.0 T 7 -140.0264919 -0.165797E-03 0.296E-02 0.09 1.0 T 8 -140.0265242 -0.323010E-04 0.328E-03 0.09 3.1 T 9 -140.0265227 0.148091E-05 0.692E-03 0.09 1.5 T 10 -140.0265250 -0.223046E-05 0.119E-03 0.09 8.6 T 11 -140.0265249 0.913758E-07 0.148E-03 0.09 6.9 T 12 -140.0265249 -0.518615E-07 0.151E-03 0.09 6.8 T 13 -140.0265250 -0.485516E-07 0.475E-04 0.09 21.6 T 14 -140.0265250 -0.527092E-08 0.291E-04 0.09 35.3 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.027 sec * total energy : -137.9831067 Eh change -0.1136147E-03 Eh gradient norm : 0.0020657 Eh/α predicted -0.6541456E-04 ( -42.42%) displ. norm : 0.2910115 α lambda -0.7037145E-04 maximum displ.: 0.1634092 α in ANC's #4, #3, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -140.0281302 -0.140028E+03 0.320E-02 0.09 0.0 T 2 -140.0279881 0.142110E-03 0.418E-02 0.10 1.0 T 3 -140.0272746 0.713446E-03 0.151E-01 0.07 1.0 T 4 -140.0279079 -0.633280E-03 0.516E-02 0.08 1.0 T 5 -140.0281272 -0.219346E-03 0.210E-02 0.09 1.0 T 6 -140.0281289 -0.161169E-05 0.176E-02 0.09 1.0 T 7 -140.0281382 -0.935249E-05 0.312E-03 0.09 3.3 T 8 -140.0281386 -0.344736E-06 0.101E-03 0.09 10.2 T 9 -140.0281385 0.830045E-07 0.162E-03 0.09 6.4 T 10 -140.0281386 -0.116404E-06 0.276E-04 0.09 37.1 T 11 -140.0281386 0.267789E-09 0.295E-04 0.09 34.8 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.027 sec * total energy : -137.9831661 Eh change -0.5939667E-04 Eh gradient norm : 0.0017378 Eh/α predicted -0.3816608E-04 ( -35.74%) displ. norm : 0.4903041 α lambda -0.9296289E-04 maximum displ.: 0.2617494 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -140.0303395 -0.140030E+03 0.615E-02 0.08 0.0 T 2 -140.0275216 0.281788E-02 0.277E-01 0.14 1.0 T 3 -140.0302864 -0.276473E-02 0.407E-02 0.10 1.0 T 4 -140.0259472 0.433917E-02 0.284E-01 0.05 1.0 T 5 -140.0301955 -0.424832E-02 0.566E-02 0.08 1.0 T 6 -140.0302298 -0.343114E-04 0.697E-02 0.10 1.0 T 7 -140.0303805 -0.150657E-03 0.158E-02 0.09 1.0 T 8 -140.0303904 -0.992958E-05 0.452E-03 0.09 2.3 T 9 -140.0303898 0.585700E-06 0.570E-03 0.09 1.8 T 10 -140.0303895 0.282995E-06 0.565E-03 0.09 1.8 T 11 -140.0303908 -0.129640E-05 0.601E-04 0.09 17.1 T 12 -140.0303908 0.586985E-07 0.157E-03 0.09 6.5 T 13 -140.0303908 -0.716460E-07 0.200E-04 0.09 51.4 T 14 -140.0303908 0.190377E-08 0.295E-04 0.09 34.8 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.027 sec * total energy : -137.9832708 Eh change -0.1046679E-03 Eh gradient norm : 0.0024899 Eh/α predicted -0.5145146E-04 ( -50.84%) displ. norm : 0.3210067 α lambda -0.7929521E-04 maximum displ.: 0.1726228 α in ANC's #4, #3, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -140.0292069 -0.140029E+03 0.407E-02 0.08 0.0 T 2 -140.0272196 0.198722E-02 0.232E-01 0.13 1.0 T 3 -140.0291326 -0.191291E-02 0.439E-02 0.10 1.0 T 4 -140.0276083 0.152423E-02 0.176E-01 0.06 1.0 T 5 -140.0289569 -0.134854E-02 0.692E-02 0.08 1.0 T 6 -140.0291807 -0.223813E-03 0.389E-02 0.09 1.0 T 7 -140.0292253 -0.445716E-04 0.103E-02 0.09 1.0 T 8 -140.0292336 -0.833388E-05 0.214E-03 0.09 4.8 T 9 -140.0292325 0.106204E-05 0.514E-03 0.09 2.0 T 10 -140.0292336 -0.110079E-05 0.102E-03 0.09 10.1 T 11 -140.0292336 0.488166E-07 0.135E-03 0.09 7.6 T 12 -140.0292337 -0.738683E-07 0.838E-05 0.09 122.5 T 13 -140.0292337 0.206552E-08 0.289E-04 0.09 35.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.027 sec * total energy : -137.9833418 Eh change -0.7103878E-04 Eh gradient norm : 0.0021866 Eh/α predicted -0.4373827E-04 ( -38.43%) displ. norm : 0.4118793 α lambda -0.1239793E-03 maximum displ.: 0.2068253 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -140.0287928 -0.140029E+03 0.585E-02 0.08 0.0 T 2 -140.0251409 0.365193E-02 0.330E-01 0.15 1.0 T 3 -140.0287337 -0.359283E-02 0.604E-02 0.10 1.0 T 4 -140.0286739 0.598205E-04 0.712E-02 0.08 1.0 T 5 -140.0282239 0.449993E-03 0.114E-01 0.08 1.0 T 6 -140.0288198 -0.595903E-03 0.168E-02 0.08 1.0 T 7 -140.0288238 -0.402198E-05 0.259E-02 0.09 1.0 T 8 -140.0288410 -0.171546E-04 0.160E-02 0.09 1.0 T 9 -140.0288485 -0.753841E-05 0.197E-03 0.09 5.2 T 10 -140.0288482 0.260054E-06 0.377E-03 0.09 2.7 T 11 -140.0288487 -0.427245E-06 0.128E-03 0.09 8.0 T 12 -140.0288487 -0.482323E-07 0.175E-04 0.09 58.6 T 13 -140.0288487 -0.871466E-09 0.148E-04 0.09 69.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.027 sec * total energy : -137.9834476 Eh change -0.1057885E-03 Eh gradient norm : 0.0021943 Eh/α predicted -0.7250762E-04 ( -31.46%) displ. norm : 0.4840583 α lambda -0.1333391E-03 maximum displ.: 0.2476357 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -140.0271686 -0.140027E+03 0.654E-02 0.08 0.0 T 2 -140.0233215 0.384706E-02 0.341E-01 0.15 1.0 T 3 -140.0271141 -0.379258E-02 0.646E-02 0.10 1.0 T 4 -140.0270964 0.176829E-04 0.658E-02 0.08 1.0 T 5 -140.0263585 0.737944E-03 0.137E-01 0.07 1.0 T 6 -140.0271766 -0.818151E-03 0.242E-02 0.08 1.0 T 7 -140.0272030 -0.264177E-04 0.281E-02 0.09 1.0 T 8 -140.0272225 -0.194576E-04 0.162E-02 0.08 1.0 T 9 -140.0272305 -0.798191E-05 0.166E-03 0.09 6.2 T 10 -140.0272297 0.791458E-06 0.490E-03 0.09 2.1 T 11 -140.0272305 -0.802147E-06 0.145E-03 0.09 7.1 T 12 -140.0272305 -0.555901E-07 0.232E-04 0.09 44.2 T 13 -140.0272305 -0.234743E-08 0.998E-05 0.09 102.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.027 sec * total energy : -137.9835536 Eh change -0.1059634E-03 Eh gradient norm : 0.0024991 Eh/α predicted -0.8229525E-04 ( -22.34%) displ. norm : 0.3919969 α lambda -0.9984020E-04 maximum displ.: 0.2074054 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -140.0266360 -0.140027E+03 0.515E-02 0.08 0.0 T 2 -140.0242622 0.237379E-02 0.273E-01 0.13 1.0 T 3 -140.0266462 -0.238401E-02 0.464E-02 0.09 1.0 T 4 -140.0266510 -0.477103E-05 0.360E-02 0.09 1.0 T 5 -140.0260872 0.563782E-03 0.120E-01 0.07 1.0 T 6 -140.0266262 -0.538947E-03 0.242E-02 0.08 1.0 T 7 -140.0266555 -0.293616E-04 0.187E-02 0.09 1.0 T 8 -140.0266682 -0.127038E-04 0.426E-03 0.09 2.4 T 9 -140.0266689 -0.606315E-06 0.170E-03 0.09 6.0 T 10 -140.0266684 0.444334E-06 0.376E-03 0.09 2.7 T 11 -140.0266689 -0.503725E-06 0.252E-04 0.09 40.8 T 12 -140.0266689 -0.409813E-09 0.114E-04 0.09 90.2 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.028 sec * total energy : -137.9836336 Eh change -0.8008400E-04 Eh gradient norm : 0.0025684 Eh/α predicted -0.5759157E-04 ( -28.09%) displ. norm : 0.3541477 α lambda -0.1030562E-03 maximum displ.: 0.1925054 α in ANC's #3, #4, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -140.0273058 -0.140027E+03 0.447E-02 0.08 0.0 T 2 -140.0262771 0.102872E-02 0.192E-01 0.11 1.0 T 3 -140.0272164 -0.939256E-03 0.688E-02 0.08 1.0 T 4 -140.0272618 -0.454467E-04 0.456E-02 0.09 1.0 T 5 -140.0269653 0.296559E-03 0.964E-02 0.07 1.0 T 6 -140.0272871 -0.321824E-03 0.246E-02 0.08 1.0 T 7 -140.0273162 -0.291641E-04 0.974E-03 0.09 1.1 T 8 -140.0273190 -0.278613E-05 0.679E-03 0.09 1.5 T 9 -140.0273208 -0.180743E-05 0.467E-04 0.09 21.9 T 10 -140.0273208 0.329084E-07 0.757E-04 0.09 13.6 T 11 -140.0273208 -0.573638E-08 0.785E-04 0.09 13.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.030 sec * total energy : -137.9837173 Eh change -0.8363444E-04 Eh gradient norm : 0.0022257 Eh/α predicted -0.5799454E-04 ( -30.66%) displ. norm : 0.3734047 α lambda -0.1118745E-03 maximum displ.: 0.2032026 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -140.0279041 -0.140028E+03 0.453E-02 0.08 0.0 T 2 -140.0271909 0.713223E-03 0.163E-01 0.11 1.0 T 3 -140.0276410 -0.450113E-03 0.992E-02 0.08 1.0 T 4 -140.0278567 -0.215723E-03 0.460E-02 0.09 1.0 T 5 -140.0277195 0.137229E-03 0.697E-02 0.08 1.0 T 6 -140.0278406 -0.121079E-03 0.387E-02 0.08 1.0 T 7 -140.0279167 -0.761338E-04 0.563E-03 0.09 1.8 T 8 -140.0279164 0.303475E-06 0.633E-03 0.09 1.6 T 9 -140.0279179 -0.155839E-05 0.808E-04 0.08 12.7 T 10 -140.0279180 -0.172902E-07 0.514E-04 0.08 19.9 T 11 -140.0279180 -0.208848E-08 0.452E-04 0.08 22.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.028 sec * total energy : -137.9838055 Eh change -0.8820515E-04 Eh gradient norm : 0.0021277 Eh/α predicted -0.6373814E-04 ( -27.74%) displ. norm : 0.3540842 α lambda -0.9572459E-04 maximum displ.: 0.1921066 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -140.0283357 -0.140028E+03 0.413E-02 0.08 0.0 T 2 -140.0278374 0.498323E-03 0.132E-01 0.10 1.0 T 3 -140.0280263 -0.188904E-03 0.105E-01 0.07 1.0 T 4 -140.0283109 -0.284600E-03 0.367E-02 0.09 1.0 T 5 -140.0282474 0.634705E-04 0.387E-02 0.09 1.0 T 6 -140.0283040 -0.565871E-04 0.293E-02 0.08 1.0 T 7 -140.0283467 -0.426492E-04 0.623E-03 0.09 1.6 T 8 -140.0283480 -0.127443E-05 0.297E-03 0.09 3.5 T 9 -140.0283481 -0.189690E-06 0.187E-03 0.08 5.5 T 10 -140.0283483 -0.114810E-06 0.837E-04 0.08 12.3 T 11 -140.0283483 -0.310679E-07 0.218E-04 0.08 47.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -137.9838800 Eh change -0.7453152E-04 Eh gradient norm : 0.0024431 Eh/α predicted -0.5386361E-04 ( -27.73%) displ. norm : 0.3122890 α lambda -0.8408344E-04 maximum displ.: 0.1678153 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -140.0290292 -0.140029E+03 0.373E-02 0.08 0.0 T 2 -140.0286024 0.426802E-03 0.117E-01 0.10 1.0 T 3 -140.0287399 -0.137574E-03 0.102E-01 0.07 1.0 T 4 -140.0290203 -0.280332E-03 0.269E-02 0.08 1.0 T 5 -140.0289570 0.632411E-04 0.256E-02 0.09 1.0 T 6 -140.0290313 -0.742999E-04 0.119E-02 0.08 1.0 T 7 -140.0290380 -0.666038E-05 0.776E-03 0.09 1.3 T 8 -140.0290406 -0.256515E-05 0.124E-03 0.08 8.3 T 9 -140.0290406 -0.190369E-07 0.106E-03 0.08 9.6 T 10 -140.0290406 -0.438449E-07 0.492E-04 0.08 20.9 T 11 -140.0290406 -0.105997E-07 0.255E-04 0.08 40.2 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.029 sec * total energy : -137.9839478 Eh change -0.6778106E-04 Eh gradient norm : 0.0024835 Eh/α predicted -0.4614560E-04 ( -31.92%) displ. norm : 0.3149389 α lambda -0.8340872E-04 maximum displ.: 0.1683910 α in ANC's #3, #4, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -140.0294368 -0.140029E+03 0.404E-02 0.08 0.0 T 2 -140.0287786 0.658217E-03 0.140E-01 0.11 1.0 T 3 -140.0291793 -0.400680E-03 0.101E-01 0.08 1.0 T 4 -140.0294309 -0.251604E-03 0.248E-02 0.08 1.0 T 5 -140.0293271 0.103758E-03 0.338E-02 0.09 1.0 T 6 -140.0294488 -0.121694E-03 0.487E-03 0.08 2.1 T 7 -140.0294511 -0.232907E-05 0.314E-03 0.08 3.3 T 8 -140.0294511 0.193839E-07 0.325E-03 0.08 3.2 T 9 -140.0294515 -0.383624E-06 0.181E-03 0.08 5.7 T 10 -140.0294516 -0.128563E-06 0.344E-04 0.08 29.8 T 11 -140.0294516 -0.264890E-08 0.127E-04 0.08 80.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.029 sec * total energy : -137.9840148 Eh change -0.6695970E-04 Eh gradient norm : 0.0020631 Eh/α predicted -0.4584191E-04 ( -31.54%) displ. norm : 0.3281386 α lambda -0.7706166E-04 maximum displ.: 0.1765546 α in ANC's #3, #1, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -140.0292763 -0.140029E+03 0.448E-02 0.08 0.0 T 2 -140.0281424 0.113383E-02 0.180E-01 0.11 1.0 T 3 -140.0291522 -0.100979E-02 0.830E-02 0.08 1.0 T 4 -140.0292592 -0.106932E-03 0.305E-02 0.08 1.0 T 5 -140.0291279 0.131266E-03 0.397E-02 0.09 1.0 T 6 -140.0292934 -0.165467E-03 0.868E-03 0.08 1.2 T 7 -140.0292963 -0.292778E-05 0.305E-03 0.08 3.4 T 8 -140.0292960 0.318153E-06 0.397E-03 0.08 2.6 T 9 -140.0292962 -0.274750E-06 0.331E-03 0.08 3.1 T 10 -140.0292966 -0.394289E-06 0.979E-04 0.08 10.5 T 11 -140.0292966 -0.842772E-08 0.822E-04 0.08 12.5 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -137.9840732 Eh change -0.5844764E-04 Eh gradient norm : 0.0016617 Eh/α predicted -0.4268097E-04 ( -26.98%) displ. norm : 0.3887842 α lambda -0.5199060E-04 maximum displ.: 0.2169918 α in ANC's #3, #1, #2, ... * RMSD in coord.: 0.6816808 α energy gain -0.1493173E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9277255697655855E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010026 0.010070 0.010207 0.010278 0.010367 0.010400 0.010720 0.010841 0.010970 0.011120 0.011608 Highest eigenvalues 2.097010 2.153784 2.163072 2.241152 2.252062 2.261096 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -140.0293648 -0.140029E+03 0.540E-02 0.08 0.0 T 2 -140.0279050 0.145972E-02 0.205E-01 0.12 1.0 T 3 -140.0292424 -0.133735E-02 0.918E-02 0.08 1.0 T 4 -140.0293496 -0.107165E-03 0.368E-02 0.08 1.0 T 5 -140.0292438 0.105757E-03 0.335E-02 0.09 1.0 T 6 -140.0293868 -0.142980E-03 0.510E-03 0.08 2.0 T 7 -140.0293861 0.654440E-06 0.885E-03 0.09 1.2 T 8 -140.0293892 -0.307210E-05 0.371E-03 0.08 2.8 T 9 -140.0293896 -0.437000E-06 0.213E-03 0.08 4.8 T 10 -140.0293898 -0.141655E-06 0.104E-03 0.08 9.8 T 11 -140.0293898 -0.243470E-07 0.570E-04 0.08 18.0 T 12 -140.0293898 -0.102461E-07 0.117E-04 0.08 87.5 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.029 sec * total energy : -137.9841245 Eh change -0.5127168E-04 Eh gradient norm : 0.0018890 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0496735 α lambda -0.1993217E-04 maximum displ.: 0.0211937 α in ANC's #19, #8, #15, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -140.0295721 -0.140030E+03 0.148E-02 0.09 0.0 T 2 -140.0290262 0.545835E-03 0.135E-01 0.07 1.0 T 3 -140.0295654 -0.539202E-03 0.191E-02 0.09 1.0 T 4 -140.0295754 -0.993557E-05 0.594E-03 0.08 1.7 T 5 -140.0295746 0.799400E-06 0.553E-03 0.08 1.9 T 6 -140.0295753 -0.698888E-06 0.259E-03 0.08 4.0 T 7 -140.0295754 -0.142823E-06 0.158E-03 0.08 6.5 T 8 -140.0295756 -0.240419E-06 0.795E-04 0.08 12.9 T 9 -140.0295756 -0.613045E-08 0.714E-04 0.08 14.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.029 sec * total energy : -137.9841485 Eh change -0.2402944E-04 Eh gradient norm : 0.0007742 Eh/α predicted -0.1015726E-04 ( -57.73%) displ. norm : 0.1369150 α lambda -0.3400535E-04 maximum displ.: 0.0591504 α in ANC's #8, #19, #15, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -140.0293741 -0.140029E+03 0.316E-02 0.09 0.0 T 2 -140.0274657 0.190841E-02 0.255E-01 0.06 1.0 T 3 -140.0292851 -0.181942E-02 0.566E-02 0.09 1.0 T 4 -140.0293839 -0.988189E-04 0.142E-02 0.08 1.0 T 5 -140.0293692 0.146810E-04 0.189E-02 0.08 1.0 T 6 -140.0293808 -0.116132E-04 0.722E-03 0.09 1.4 T 7 -140.0293853 -0.443603E-05 0.362E-03 0.08 2.8 T 8 -140.0293863 -0.104645E-05 0.216E-03 0.08 4.8 T 9 -140.0293863 0.586032E-07 0.244E-03 0.08 4.2 T 10 -140.0293865 -0.224492E-06 0.781E-04 0.08 13.1 T 11 -140.0293865 -0.314618E-07 0.304E-04 0.08 33.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.028 sec * total energy : -137.9841799 Eh change -0.3140341E-04 Eh gradient norm : 0.0013522 Eh/α predicted -0.1714634E-04 ( -45.40%) displ. norm : 0.1357855 α lambda 0.1129665E-04 maximum displ.: 0.0586253 α in ANC's #8, #19, #15, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -140.0290069 -0.140029E+03 0.309E-02 0.09 0.0 T 2 -140.0272954 0.171149E-02 0.242E-01 0.06 1.0 T 3 -140.0289151 -0.161970E-02 0.569E-02 0.09 1.0 T 4 -140.0290159 -0.100739E-03 0.140E-02 0.08 1.0 T 5 -140.0290010 0.148768E-04 0.190E-02 0.08 1.0 T 6 -140.0290129 -0.118738E-04 0.712E-03 0.09 1.4 T 7 -140.0290173 -0.439624E-05 0.359E-03 0.08 2.9 T 8 -140.0290183 -0.984308E-06 0.208E-03 0.08 4.9 T 9 -140.0290182 0.792660E-07 0.248E-03 0.08 4.1 T 10 -140.0290184 -0.235869E-06 0.735E-04 0.08 14.0 T 11 -140.0290184 -0.281111E-07 0.305E-04 0.08 33.7 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.030 sec * total energy : -137.9841723 Eh change 0.7578994E-05 Eh gradient norm : 0.0031201 Eh/α predicted 0.5693865E-05 ( -24.87%) displ. norm : 0.0308502 α lambda -0.2455827E-04 maximum displ.: 0.0124302 α in ANC's #15, #19, #32, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -140.0292095 -0.140029E+03 0.103E-02 0.08 0.0 T 2 -140.0291572 0.523039E-04 0.427E-02 0.09 1.0 T 3 -140.0291888 -0.315494E-04 0.273E-02 0.08 1.0 T 4 -140.0292101 -0.212979E-04 0.519E-03 0.08 2.0 T 5 -140.0292078 0.228966E-05 0.746E-03 0.09 1.4 T 6 -140.0292100 -0.216865E-05 0.147E-03 0.08 7.0 T 7 -140.0292098 0.108909E-06 0.238E-03 0.08 4.3 T 8 -140.0292102 -0.342951E-06 0.219E-04 0.08 46.8 T 9 -140.0292102 0.161144E-07 0.645E-04 0.08 15.9 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.028 sec * total energy : -137.9841903 Eh change -0.1797262E-04 Eh gradient norm : 0.0018423 Eh/α predicted -0.1229896E-04 ( -31.57%) displ. norm : 0.0623716 α lambda -0.2159292E-04 maximum displ.: 0.0235394 α in ANC's #15, #32, #28, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -140.0295812 -0.140030E+03 0.193E-02 0.08 0.0 T 2 -140.0293247 0.256493E-03 0.947E-02 0.10 1.0 T 3 -140.0295286 -0.203832E-03 0.423E-02 0.08 1.0 T 4 -140.0295824 -0.538265E-04 0.117E-02 0.09 1.0 T 5 -140.0295707 0.117281E-04 0.171E-02 0.09 1.0 T 6 -140.0295837 -0.130062E-04 0.180E-03 0.08 5.7 T 7 -140.0295827 0.102185E-05 0.481E-03 0.08 2.1 T 8 -140.0295839 -0.121966E-05 0.460E-04 0.08 22.3 T 9 -140.0295839 -0.809007E-08 0.624E-04 0.08 16.5 T 10 -140.0295839 -0.109344E-07 0.304E-04 0.08 33.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.029 sec * total energy : -137.9842058 Eh change -0.1547967E-04 Eh gradient norm : 0.0008681 Eh/α predicted -0.1081573E-04 ( -30.13%) displ. norm : 0.0776471 α lambda -0.9387487E-05 maximum displ.: 0.0355918 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -140.0294553 -0.140029E+03 0.136E-02 0.09 0.0 T 2 -140.0293754 0.798575E-04 0.583E-02 0.08 1.0 T 3 -140.0294222 -0.467995E-04 0.311E-02 0.09 1.0 T 4 -140.0294471 -0.248596E-04 0.163E-02 0.08 1.0 T 5 -140.0294548 -0.776771E-05 0.708E-03 0.08 1.4 T 6 -140.0294549 -0.997356E-07 0.482E-03 0.09 2.1 T 7 -140.0294559 -0.942008E-06 0.175E-03 0.08 5.8 T 8 -140.0294562 -0.291806E-06 0.378E-04 0.08 27.2 T 9 -140.0294562 0.519637E-08 0.420E-04 0.08 24.4 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.028 sec * total energy : -137.9842173 Eh change -0.1151240E-04 Eh gradient norm : 0.0008213 Eh/α predicted -0.4706512E-05 ( -59.12%) displ. norm : 0.2133232 α lambda -0.2180748E-04 maximum displ.: 0.0973344 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -140.0290014 -0.140029E+03 0.326E-02 0.09 0.0 T 2 -140.0287458 0.255626E-03 0.103E-01 0.07 1.0 T 3 -140.0288303 -0.845150E-04 0.757E-02 0.09 1.0 T 4 -140.0289812 -0.150870E-03 0.327E-02 0.08 1.0 T 5 -140.0289974 -0.162136E-04 0.161E-02 0.08 1.0 T 6 -140.0289953 0.211620E-05 0.136E-02 0.09 1.0 T 7 -140.0290048 -0.954040E-05 0.232E-03 0.08 4.4 T 8 -140.0290052 -0.414215E-06 0.434E-04 0.08 23.6 T 9 -140.0290051 0.707144E-07 0.123E-03 0.08 8.4 T 10 -140.0290052 -0.500143E-07 0.747E-04 0.08 13.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.029 sec * total energy : -137.9842396 Eh change -0.2229074E-04 Eh gradient norm : 0.0006307 Eh/α predicted -0.1112606E-04 ( -50.09%) displ. norm : 0.1994764 α lambda -0.1380018E-04 maximum displ.: 0.0912612 α in ANC's #3, #8, #1, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -140.0290513 -0.140029E+03 0.322E-02 0.09 0.0 T 2 -140.0276073 0.144393E-02 0.219E-01 0.06 1.0 T 3 -140.0290365 -0.142920E-02 0.312E-02 0.09 1.0 T 4 -140.0290224 0.141679E-04 0.379E-02 0.08 1.0 T 5 -140.0290524 -0.300608E-04 0.143E-02 0.09 1.0 T 6 -140.0290521 0.341405E-06 0.130E-02 0.09 1.0 T 7 -140.0290596 -0.753335E-05 0.286E-03 0.08 3.6 T 8 -140.0290603 -0.689607E-06 0.726E-04 0.09 14.1 T 9 -140.0290603 -0.789737E-08 0.267E-04 0.09 38.4 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.028 sec * total energy : -137.9842559 Eh change -0.1627033E-04 Eh gradient norm : 0.0006188 Eh/α predicted -0.7022553E-05 ( -56.84%) displ. norm : 0.2279089 α lambda -0.1517031E-04 maximum displ.: 0.1075979 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -140.0292475 -0.140029E+03 0.326E-02 0.09 0.0 T 2 -140.0280832 0.116430E-02 0.196E-01 0.06 1.0 T 3 -140.0292455 -0.116229E-02 0.243E-02 0.09 1.0 T 4 -140.0292299 0.156092E-04 0.390E-02 0.08 1.0 T 5 -140.0292362 -0.628333E-05 0.238E-02 0.09 1.0 T 6 -140.0292530 -0.168109E-04 0.700E-03 0.09 1.5 T 7 -140.0292542 -0.113060E-05 0.330E-03 0.08 3.1 T 8 -140.0292549 -0.763439E-06 0.885E-04 0.09 11.6 T 9 -140.0292549 -0.231481E-07 0.318E-04 0.09 32.2 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.028 sec * total energy : -137.9842733 Eh change -0.1747588E-04 Eh gradient norm : 0.0006808 Eh/α predicted -0.7763315E-05 ( -55.58%) displ. norm : 0.2153385 α lambda -0.1576265E-04 maximum displ.: 0.1056479 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -140.0295026 -0.140030E+03 0.315E-02 0.09 0.0 T 2 -140.0276635 0.183904E-02 0.241E-01 0.06 1.0 T 3 -140.0295123 -0.184883E-02 0.161E-02 0.09 1.0 T 4 -140.0294800 0.323904E-04 0.333E-02 0.09 1.0 T 5 -140.0294842 -0.428843E-05 0.264E-02 0.09 1.0 T 6 -140.0295110 -0.267622E-04 0.800E-03 0.09 1.3 T 7 -140.0295130 -0.194332E-05 0.286E-03 0.09 3.6 T 8 -140.0295131 -0.134412E-06 0.179E-03 0.09 5.7 T 9 -140.0295132 -0.140187E-06 0.532E-04 0.09 19.3 T 10 -140.0295132 -0.173680E-07 0.179E-04 0.09 57.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.029 sec * total energy : -137.9842931 Eh change -0.1974366E-04 Eh gradient norm : 0.0006016 Eh/α predicted -0.8046023E-05 ( -59.25%) displ. norm : 0.3196482 α lambda -0.2250518E-04 maximum displ.: 0.1610916 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -140.0293180 -0.140029E+03 0.455E-02 0.09 0.0 T 2 -140.0251103 0.420773E-02 0.364E-01 0.05 1.0 T 3 -140.0293382 -0.422793E-02 0.252E-02 0.09 1.0 T 4 -140.0293071 0.311006E-04 0.465E-02 0.09 1.0 T 5 -140.0292922 0.148501E-04 0.359E-02 0.09 1.0 T 6 -140.0293354 -0.431885E-04 0.120E-02 0.09 1.0 T 7 -140.0293401 -0.470307E-05 0.232E-03 0.09 4.4 T 8 -140.0293401 -0.159603E-07 0.256E-03 0.09 4.0 T 9 -140.0293405 -0.333482E-06 0.860E-04 0.09 11.9 T 10 -140.0293405 -0.312041E-07 0.632E-04 0.09 16.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.028 sec * total energy : -137.9843205 Eh change -0.2743671E-04 Eh gradient norm : 0.0005423 Eh/α predicted -0.1176855E-04 ( -57.11%) displ. norm : 0.3913205 α lambda -0.2100373E-04 maximum displ.: 0.1993053 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -140.0288214 -0.140029E+03 0.546E-02 0.09 0.0 T 2 -140.0247718 0.404964E-02 0.359E-01 0.05 1.0 T 3 -140.0288346 -0.406285E-02 0.360E-02 0.09 1.0 T 4 -140.0288272 0.744851E-05 0.517E-02 0.09 1.0 T 5 -140.0287844 0.427400E-04 0.408E-02 0.09 1.0 T 6 -140.0288380 -0.535365E-04 0.136E-02 0.09 1.0 T 7 -140.0288436 -0.564034E-05 0.286E-03 0.09 3.6 T 8 -140.0288437 -0.531049E-07 0.309E-03 0.09 3.3 T 9 -140.0288441 -0.469481E-06 0.804E-04 0.09 12.8 T 10 -140.0288442 -0.387241E-07 0.596E-04 0.09 17.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.028 sec * total energy : -137.9843450 Eh change -0.2445572E-04 Eh gradient norm : 0.0007468 Eh/α predicted -0.1121952E-04 ( -54.12%) displ. norm : 0.3986303 α lambda -0.1775104E-04 maximum displ.: 0.2032145 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -140.0285882 -0.140029E+03 0.587E-02 0.09 0.0 T 2 -140.0229599 0.562834E-02 0.426E-01 0.05 1.0 T 3 -140.0285971 -0.563724E-02 0.394E-02 0.09 1.0 T 4 -140.0285654 0.317011E-04 0.572E-02 0.08 1.0 T 5 -140.0285526 0.128269E-04 0.419E-02 0.09 1.0 T 6 -140.0286139 -0.613512E-04 0.111E-02 0.09 1.0 T 7 -140.0286173 -0.334932E-05 0.297E-03 0.09 3.5 T 8 -140.0286175 -0.209861E-06 0.286E-03 0.09 3.6 T 9 -140.0286179 -0.399313E-06 0.768E-04 0.09 13.4 T 10 -140.0286179 -0.461680E-07 0.353E-04 0.09 29.0 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.028 sec * total energy : -137.9843688 Eh change -0.2385146E-04 Eh gradient norm : 0.0009021 Eh/α predicted -0.9506755E-05 ( -60.14%) displ. norm : 0.7314757 α lambda -0.3489662E-04 maximum displ.: 0.3703213 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -140.0270302 -0.140027E+03 0.103E-01 0.09 0.0 T 2 -140.0172586 0.977160E-02 0.562E-01 0.04 1.0 T 3 -140.0268525 -0.959386E-02 0.100E-01 0.10 1.0 T 4 -140.0269410 -0.885598E-04 0.104E-01 0.08 1.0 T 5 -140.0269529 -0.118727E-04 0.630E-02 0.10 1.0 T 6 -140.0270386 -0.856980E-04 0.330E-02 0.09 1.0 T 7 -140.0270775 -0.389288E-04 0.617E-03 0.09 1.7 T 8 -140.0270810 -0.349885E-05 0.282E-03 0.09 3.6 T 9 -140.0270812 -0.205258E-06 0.848E-04 0.09 12.1 T 10 -140.0270812 0.129060E-07 0.953E-04 0.09 10.8 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.029 sec * total energy : -137.9844082 Eh change -0.3938002E-04 Eh gradient norm : 0.0017619 Eh/α predicted -0.2159964E-04 ( -45.15%) displ. norm : 0.4441248 α lambda -0.2927927E-04 maximum displ.: 0.2302638 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -140.0286654 -0.140029E+03 0.672E-02 0.09 0.0 T 2 -140.0238377 0.482771E-02 0.406E-01 0.05 1.0 T 3 -140.0285458 -0.470814E-02 0.707E-02 0.10 1.0 T 4 -140.0282130 0.332840E-03 0.108E-01 0.07 1.0 T 5 -140.0285925 -0.379513E-03 0.504E-02 0.10 1.0 T 6 -140.0286842 -0.916804E-04 0.152E-02 0.09 1.0 T 7 -140.0286919 -0.770469E-05 0.544E-03 0.09 1.9 T 8 -140.0286929 -0.963348E-06 0.335E-03 0.09 3.1 T 9 -140.0286933 -0.407331E-06 0.658E-04 0.09 15.6 T 10 -140.0286931 0.123352E-06 0.168E-03 0.09 6.1 T 11 -140.0286933 -0.146499E-06 0.159E-04 0.09 64.5 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.028 sec * total energy : -137.9844388 Eh change -0.3058590E-04 Eh gradient norm : 0.0011338 Eh/α predicted -0.1592563E-04 ( -47.93%) displ. norm : 0.1194281 α lambda -0.2236193E-04 maximum displ.: 0.0542819 α in ANC's #1, #6, #8, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -140.0311927 -0.140031E+03 0.249E-02 0.09 0.0 T 2 -140.0300901 0.110257E-02 0.197E-01 0.07 1.0 T 3 -140.0311675 -0.107736E-02 0.280E-02 0.09 1.0 T 4 -140.0309026 0.264872E-03 0.764E-02 0.08 1.0 T 5 -140.0311963 -0.293722E-03 0.997E-03 0.09 1.0 T 6 -140.0311981 -0.180080E-05 0.392E-03 0.09 2.6 T 7 -140.0311993 -0.117502E-05 0.335E-03 0.09 3.1 T 8 -140.0311999 -0.650462E-06 0.677E-04 0.09 15.2 T 9 -140.0311999 0.326327E-08 0.610E-04 0.09 16.8 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.029 sec * total energy : -137.9844627 Eh change -0.2394625E-04 Eh gradient norm : 0.0012229 Eh/α predicted -0.1125628E-04 ( -52.99%) displ. norm : 0.3133803 α lambda -0.3120909E-04 maximum displ.: 0.1516574 α in ANC's #1, #8, #10, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -140.0297756 -0.140030E+03 0.497E-02 0.09 0.0 T 2 -140.0286487 0.112689E-02 0.188E-01 0.12 1.0 T 3 -140.0297867 -0.113802E-02 0.288E-02 0.09 1.0 T 4 -140.0290327 0.753973E-03 0.138E-01 0.08 1.0 T 5 -140.0296165 -0.583727E-03 0.544E-02 0.08 1.0 T 6 -140.0297881 -0.171676E-03 0.620E-03 0.09 1.7 T 7 -140.0297803 0.785949E-05 0.142E-02 0.09 1.0 T 8 -140.0297888 -0.856991E-05 0.134E-03 0.09 7.6 T 9 -140.0297886 0.271839E-06 0.281E-03 0.09 3.7 T 10 -140.0297888 -0.222263E-06 0.157E-03 0.09 6.5 T 11 -140.0297889 -0.677169E-07 0.551E-04 0.09 18.6 T 12 -140.0297889 -0.544438E-08 0.432E-04 0.09 23.8 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.029 sec * total energy : -137.9844866 Eh change -0.2388345E-04 Eh gradient norm : 0.0011183 Eh/α predicted -0.1628577E-04 ( -31.81%) displ. norm : 0.2270259 α lambda -0.2090028E-04 maximum displ.: 0.1166255 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -140.0314018 -0.140031E+03 0.334E-02 0.08 0.0 T 2 -140.0298025 0.159929E-02 0.231E-01 0.12 1.0 T 3 -140.0314085 -0.160596E-02 0.257E-02 0.09 1.0 T 4 -140.0314096 -0.115626E-05 0.304E-02 0.09 1.0 T 5 -140.0313007 0.108962E-03 0.581E-02 0.08 1.0 T 6 -140.0314175 -0.116874E-03 0.466E-03 0.09 2.2 T 7 -140.0314154 0.210915E-05 0.111E-02 0.09 1.0 T 8 -140.0314206 -0.519340E-05 0.237E-03 0.09 4.3 T 9 -140.0314207 -0.688320E-07 0.226E-03 0.09 4.5 T 10 -140.0314209 -0.176461E-06 0.351E-04 0.09 29.3 T 11 -140.0314209 0.915179E-11 0.344E-04 0.09 29.8 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.028 sec * total energy : -137.9845034 Eh change -0.1678979E-04 Eh gradient norm : 0.0014025 Eh/α predicted -0.1069186E-04 ( -36.32%) displ. norm : 0.0604398 α lambda -0.8601378E-05 maximum displ.: 0.0295589 α in ANC's #3, #6, #5, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -140.0305659 -0.140031E+03 0.135E-02 0.09 0.0 T 2 -140.0302118 0.354056E-03 0.114E-01 0.10 1.0 T 3 -140.0305675 -0.355650E-03 0.930E-03 0.09 1.1 T 4 -140.0305590 0.848617E-05 0.163E-02 0.09 1.0 T 5 -140.0305548 0.420332E-05 0.205E-02 0.08 1.0 T 6 -140.0305684 -0.136003E-04 0.309E-03 0.09 3.3 T 7 -140.0305692 -0.843599E-06 0.150E-03 0.09 6.9 T 8 -140.0305693 -0.836740E-07 0.121E-03 0.09 8.5 T 9 -140.0305693 -0.499309E-07 0.179E-04 0.09 57.2 T 10 -140.0305693 0.228988E-08 0.227E-04 0.09 45.3 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.028 sec * total energy : -137.9845127 Eh change -0.9255535E-05 Eh gradient norm : 0.0008749 Eh/α predicted -0.4309307E-05 ( -53.44%) displ. norm : 0.0960149 α lambda -0.1079012E-04 maximum displ.: 0.0472090 α in ANC's #3, #6, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -140.0293939 -0.140029E+03 0.202E-02 0.09 0.0 T 2 -140.0286789 0.714982E-03 0.161E-01 0.11 1.0 T 3 -140.0293960 -0.717102E-03 0.169E-02 0.09 1.0 T 4 -140.0293907 0.528334E-05 0.177E-02 0.09 1.0 T 5 -140.0293825 0.823005E-05 0.243E-02 0.08 1.0 T 6 -140.0293998 -0.172662E-04 0.623E-03 0.09 1.6 T 7 -140.0293999 -0.118230E-06 0.571E-03 0.09 1.8 T 8 -140.0294014 -0.147908E-05 0.930E-04 0.09 11.0 T 9 -140.0294014 -0.587917E-07 0.232E-04 0.09 44.2 T 10 -140.0294014 0.625789E-09 0.175E-04 0.09 58.6 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.029 sec * total energy : -137.9845237 Eh change -0.1105096E-04 Eh gradient norm : 0.0006791 Eh/α predicted -0.5420811E-05 ( -50.95%) displ. norm : 0.0776552 α lambda -0.7003805E-05 maximum displ.: 0.0503594 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -140.0290645 -0.140029E+03 0.159E-02 0.09 0.0 T 2 -140.0285956 0.468916E-03 0.126E-01 0.10 1.0 T 3 -140.0290672 -0.471620E-03 0.149E-02 0.09 1.0 T 4 -140.0290673 -0.886966E-07 0.885E-03 0.09 1.2 T 5 -140.0290590 0.829934E-05 0.167E-02 0.09 1.0 T 6 -140.0290685 -0.950409E-05 0.327E-03 0.09 3.1 T 7 -140.0290682 0.284529E-06 0.417E-03 0.09 2.5 T 8 -140.0290691 -0.844014E-06 0.134E-03 0.09 7.6 T 9 -140.0290691 -0.573238E-07 0.185E-04 0.09 55.4 T 10 -140.0290691 0.190212E-08 0.361E-04 0.09 28.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.028 sec * total energy : -137.9845323 Eh change -0.8604897E-05 Eh gradient norm : 0.0008135 Eh/α predicted -0.3514721E-05 ( -59.15%) displ. norm : 0.0923058 α lambda -0.8011661E-05 maximum displ.: 0.0623821 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -140.0293006 -0.140029E+03 0.116E-02 0.09 0.0 T 2 -140.0292647 0.359789E-04 0.345E-02 0.09 1.0 T 3 -140.0292795 -0.148538E-04 0.292E-02 0.08 1.0 T 4 -140.0293009 -0.214212E-04 0.732E-03 0.09 1.4 T 5 -140.0293000 0.943244E-06 0.521E-03 0.09 2.0 T 6 -140.0293012 -0.117317E-05 0.115E-03 0.09 9.0 T 7 -140.0293012 0.211622E-07 0.130E-03 0.09 7.9 T 8 -140.0293013 -0.124432E-06 0.183E-04 0.09 56.0 T 9 -140.0293013 0.180071E-07 0.589E-04 0.09 17.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.028 sec * total energy : -137.9845425 Eh change -0.1013564E-04 Eh gradient norm : 0.0006304 Eh/α predicted -0.4024916E-05 ( -60.29%) displ. norm : 0.1194869 α lambda -0.8785217E-05 maximum displ.: 0.0808585 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -140.0297551 -0.140030E+03 0.148E-02 0.09 0.0 T 2 -140.0296779 0.771360E-04 0.469E-02 0.09 1.0 T 3 -140.0297430 -0.650364E-04 0.272E-02 0.08 1.0 T 4 -140.0297538 -0.108144E-04 0.111E-02 0.09 1.0 T 5 -140.0297541 -0.305160E-06 0.711E-03 0.09 1.4 T 6 -140.0297558 -0.170147E-05 0.305E-03 0.09 3.4 T 7 -140.0297561 -0.297397E-06 0.133E-03 0.09 7.7 T 8 -140.0297561 -0.472724E-07 0.859E-04 0.09 11.9 T 9 -140.0297562 -0.349883E-07 0.233E-04 0.09 44.1 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.028 sec * total energy : -137.9845531 Eh change -0.1061035E-04 Eh gradient norm : 0.0004244 Eh/α predicted -0.4423888E-05 ( -58.31%) displ. norm : 0.1317918 α lambda -0.7146641E-05 maximum displ.: 0.0878580 α in ANC's #6, #4, #3, ... * RMSD in coord.: 0.3533462 α energy gain -0.4798575E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9593159096752829E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010067 0.010090 0.010217 0.010287 0.010356 0.010416 0.010608 0.010871 0.010947 0.011133 0.011627 Highest eigenvalues 2.096036 2.154561 2.163668 2.241507 2.252378 2.259090 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -140.0298767 -0.140030E+03 0.159E-02 0.09 0.0 T 2 -140.0296937 0.182941E-03 0.718E-02 0.10 1.0 T 3 -140.0298763 -0.182555E-03 0.129E-02 0.09 1.0 T 4 -140.0298597 0.165725E-04 0.218E-02 0.08 1.0 T 5 -140.0298738 -0.140449E-04 0.904E-03 0.09 1.1 T 6 -140.0298784 -0.461337E-05 0.181E-03 0.09 5.7 T 7 -140.0298785 -0.166990E-06 0.159E-03 0.09 6.5 T 8 -140.0298787 -0.117321E-06 0.489E-04 0.09 21.0 T 9 -140.0298786 0.153108E-07 0.718E-04 0.09 14.3 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -137.9845613 Eh change -0.8270789E-05 Eh gradient norm : 0.0004234 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0149536 α lambda -0.1530832E-06 maximum displ.: 0.0056742 α in ANC's #10, #12, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -140.0297876 -0.140030E+03 0.333E-03 0.09 0.0 T 2 -140.0297667 0.208117E-04 0.254E-02 0.09 1.0 T 3 -140.0297875 -0.207811E-04 0.288E-03 0.09 3.6 T 4 -140.0297874 0.115304E-06 0.323E-03 0.09 3.2 T 5 -140.0297873 0.115728E-06 0.315E-03 0.09 3.3 T 6 -140.0297877 -0.402682E-06 0.953E-04 0.09 10.8 T 7 -140.0297877 -0.348691E-07 0.361E-04 0.09 28.5 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.029 sec * total energy : -137.9845632 Eh change -0.1890925E-05 Eh gradient norm : 0.0002207 Eh/α predicted -0.8182716E-06 ( -56.73%) displ. norm : 0.0504371 α lambda -0.3552848E-05 maximum displ.: 0.0199441 α in ANC's #10, #12, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0195893 Eh -12.2925 kcal/mol total RMSD : 1.1761228 a0 0.6224 Å total power (kW/mol): -0.7563480 (step) -5.9308 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.672 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.324 sec ( 3.737%) ANC generation ... 0 min, 0.024 sec ( 0.276%) coordinate transformation ... 0 min, 0.004 sec ( 0.049%) single point calculation ... 0 min, 8.236 sec ( 94.970%) optimization log ... 0 min, 0.022 sec ( 0.248%) hessian update ... 0 min, 0.003 sec ( 0.038%) rational function ... 0 min, 0.015 sec ( 0.167%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -4.15963273022823 2.17804613634347 4.66644311733266 Mo -4.55329936707679 3.32044953374972 6.21661889620503 N -4.35228607139051 2.59961354289003 8.01855355213807 C -3.08573758254948 2.06037927639690 8.46290152977647 C -2.11648389758605 2.02814854373285 7.28203141065987 N -2.41454040503842 3.15962631222500 6.40292154561520 C -1.88923617145230 2.93662324753092 5.05678995640562 C -2.77362907306279 1.92112066400766 4.33007175866949 C -1.94325148293847 4.42368436225076 6.96927940291718 C -2.72308295821285 5.59039628653768 6.35745911759522 N -4.12127445438706 5.23062933221010 6.18651289569322 H -2.61715937830424 2.01647231668620 3.24122066187167 H -2.47940247453882 0.89270341128022 4.59921860986943 H -1.94031969708595 3.88718537424878 4.51819970280386 H -0.84288464730944 2.59993045293307 5.08468366441198 H -2.63074729234932 6.45875082148428 7.02739106814716 H -2.26976324078932 5.87845000014028 5.39367809961740 H -2.14652591270199 4.40238841870802 8.04304065358651 H -0.86225394467017 4.55245887314267 6.81492892219143 H -3.20757107469712 1.04419757435860 8.87248859827154 H -2.67867582887754 2.68205068187640 9.28215978019843 H -2.28646399646382 1.11227977071009 6.71209851142293 H -1.07177969346483 2.04797273424912 7.62234563820344 C -5.06236833345421 1.41220286051691 3.84944152814958 C -5.06096178745691 -0.09071785556960 4.19463765914246 C -6.38953252718024 -0.75788424600755 3.80949553794937 C -6.81187984672456 -0.37691590853106 2.42301144611343 N -7.79175569157287 0.50640269169329 2.34607765427792 C -8.15491976510399 0.93380286836481 1.13694957760951 N -7.63718194888572 0.59272897319371 -0.01052874765355 C -6.64547522132619 -0.33157254720390 0.02137920579262 C -6.06112414082329 -0.75255713211502 -1.18713585077649 C -5.06540630125083 -1.69595960215549 -1.17625813304627 C -4.62687196975629 -2.25460191051339 0.03095585526704 C -5.17565433562421 -1.86131253153286 1.22446809247616 C -6.18897652838676 -0.88298331452747 1.25210397976782 C -4.96817841089764 6.40008908972898 6.13168117729029 C -4.59651676028662 7.43870650597052 5.05474387855504 C -4.66648291998567 6.86009763165213 3.64361541947085 C -6.06442480023246 6.80117257611984 3.09355572158972 N -7.00196836271802 7.46368360572517 3.73480903129917 C -8.23179044395713 7.46878830711301 3.21380497685271 N -8.62509040851276 6.91515367122621 2.10534839417267 C -7.69691540846925 6.20386662461989 1.42412236648857 C -8.06824885544741 5.56233075197002 0.22680750181927 C -7.14666066431819 4.83367595818365 -0.47499899637728 C -5.82766739100890 4.72118214303897 -0.01273343360728 C -5.43622547891151 5.34424551413507 1.14219194895287 C -6.35803910838953 6.10286429501758 1.88948827549914 C -5.23344094409643 2.79615093259964 9.14668990312774 C -6.55045041676444 3.42711948051569 8.71743673503059 C -7.32131480155990 2.50654705160630 7.75015105690598 C -7.60835737086746 3.19609379104478 6.45709206544551 N -6.47901208887192 3.52085511174784 5.76850113340499 C -6.69251591512025 4.03477272279620 4.52628031579067 N -7.80739448241307 4.29447247395665 3.94864473188363 C -8.96084918464793 4.05662575369459 4.64751801763020 C -10.18812976689835 4.38043290949305 4.07332427705607 C -11.35690366422216 4.12762957303044 4.75709931887781 C -11.30635261294013 3.54667317236659 6.02803186211421 C -10.11065673738408 3.22484192029402 6.61579647921453 C -8.88818895667101 3.47048417454540 5.94693371032690 H -4.81835967067579 1.53029631969819 2.77578931168608 H -6.07940102343842 1.78700856199564 3.99498634059155 H -4.91657250279620 -0.19253051850490 5.27501889926039 H -4.23343145197060 -0.58525076423739 3.68347546391551 H -6.29733211314440 -1.84220524815558 3.89676776335300 H -7.17335313102232 -0.41449841799689 4.48711744053652 H -8.96466030074246 1.65433766715564 1.11853886685348 H -6.42539106840426 -0.31811672729010 -2.10502937411701 H -4.61818084898967 -2.01998274501276 -2.10447221477935 H -3.85004962260866 -3.00493933690254 0.01578140830606 H -4.84096118517143 -2.30685129722060 2.14834511474004 H -5.99690170905312 6.07744566558379 5.94481676351908 H -4.94645477007321 6.92104811140020 7.10645061289615 H -3.59282835178355 7.82194823989315 5.24176026976671 H -5.29969848441418 8.26771618481991 5.13102447250599 H -4.07251697672089 7.47590339137087 2.95963089664347 H -4.23171278071135 5.85507845148218 3.64463205397764 H -8.97548008543324 8.02050271843514 3.77863735502821 H -9.09019978764078 5.65801506847148 -0.10609920498492 H -7.43151835089447 4.33127781428530 -1.38750454798443 H -5.11893187128170 4.13510769874362 -0.57969961169771 H -4.41564444302362 5.25250317743894 1.48372207324878 H -4.74773066743666 3.45376415554584 9.89078960078223 H -5.43452784504378 1.83265552410170 9.64735589026899 H -7.15562249642012 3.64065536228168 9.59956191652573 H -6.32355589427231 4.38001482920161 8.21875743581680 H -6.66900966961975 1.65086421133715 7.50602940138020 H -8.23126716042460 2.12952389168557 8.21097909640050 H -5.79023137493442 4.22959611431047 3.95156214680761 H -10.18863631067995 4.83728663723906 3.09526080883400 H -12.31016022965101 4.37743137467296 4.31611955068856 H -12.22940706374438 3.35335735413602 6.55634710311652 H -10.10379502944400 2.78981177451606 7.60320912863022 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9655 N1-C8=1.4492 N1-C24=1.4384 Mo2-N1=1.9655 Mo2-N3=1.9511 Mo2-N6=2.1529 Mo2-N11=1.9587 Mo2-N54=1.9873 Mo2-C55=2.8185 N3-Mo2=1.9511 N3-C4=1.4465 N3-C50=1.4449 C4-N3=1.4465 C4-C5=1.5281 C4-H20=1.1024 C4-H21=1.1061 C5-C4=1.5281 C5-N6=1.4635 C5-H22=1.0920 C5-H23=1.0989 N6-Mo2=2.1529 N6-C5=1.4635 N6-C7=1.4621 N6-C9=1.4631 C7-N6=1.4621 C7-C8=1.5302 C7-H14=1.0937 C7-H15=1.0995 C8-N1=1.4492 C8-C7=1.5302 C8-H12=1.1042 C8-H13=1.1030 C9-N6=1.4631 C9-C10=1.5309 C9-H18=1.0930 C9-H19=1.0995 C10-C9=1.5309 C10-N11=1.4538 C10-H16=1.1006 C10-H17=1.1033 N11-Mo2=1.9587 N11-C10=1.4538 N11-C37=1.4450 H12-C8=1.1042 H13-C8=1.1030 H14-C7=1.0937 H15-C7=1.0995 H16-C10=1.1006 H17-C10=1.1033 H18-C9=1.0930 H19-C9=1.0995 H20-C4=1.1024 H21-C4=1.1061 H22-C5=1.0920 H23-C5=1.0989 C24-N1=1.4384 C24-C25=1.5421 C24-H63=1.1073 C24-H64=1.0936 C25-C24=1.5421 C25-C26=1.5358 C25-H65=1.0947 C25-H66=1.0912 C26-C25=1.5358 C26-C27=1.4986 C26-H67=1.0917 C26-H68=1.0915 C27-C26=1.4986 C27-N28=1.3215 C27-C36=1.4196 N28-C27=1.3215 N28-C29=1.3329 C29-N28=1.3329 C29-N30=1.3043 C29-H69=1.0841 N30-C29=1.3043 N30-C31=1.3560 C31-N30=1.3560 C31-C32=1.4068 C31-C36=1.4238 C32-C31=1.4068 C32-C33=1.3717 C32-H70=1.0789 C33-C32=1.3717 C33-C34=1.4006 C33-H71=1.0801 C34-C33=1.4006 C34-C35=1.3712 C34-H72=1.0801 C35-C34=1.3712 C35-C36=1.4088 C35-H73=1.0789 C36-C27=1.4196 C36-C31=1.4238 C36-C35=1.4088 C37-N11=1.4450 C37-C38=1.5416 C37-H74=1.0942 C37-H75=1.1055 C38-C37=1.5416 C38-C39=1.5268 C38-H76=1.0905 C38-H77=1.0897 C39-C38=1.5268 C39-C40=1.5034 C39-H78=1.0954 C39-H79=1.0950 C40-C39=1.5034 C40-N41=1.3150 C40-C49=1.4225 N41-C40=1.3150 N41-C42=1.3356 C42-N41=1.3356 C42-N43=1.3000 C42-H80=1.0847 N43-C42=1.3000 N43-C44=1.3533 C44-N43=1.3533 C44-C45=1.4082 C44-C49=1.4210 C45-C44=1.4082 C45-C46=1.3685 C45-H81=1.0791 C46-C45=1.3685 C46-C47=1.4022 C46-H82=1.0799 C47-C46=1.4022 C47-C48=1.3694 C47-H83=1.0804 C48-C47=1.3694 C48-C49=1.4084 C48-H84=1.0801 C49-C40=1.4225 C49-C44=1.4210 C49-C48=1.4084 C50-N3=1.4449 C50-C51=1.5221 C50-H85=1.1055 C50-H86=1.1043 C51-C50=1.5221 C51-C52=1.5419 C51-H87=1.0909 C51-H88=1.0992 C52-C51=1.5419 C52-C53=1.4933 C52-H89=1.1033 C52-H90=1.0874 C53-C52=1.4933 C53-N54=1.3620 C53-C62=1.4048 N54-Mo2=1.9873 N54-C53=1.3620 N54-C55=1.3612 C55-Mo2=2.8185 C55-N54=1.3612 C55-N56=1.2822 C55-H91=1.0874 N56-C55=1.2822 N56-C57=1.3695 C57-N56=1.3695 C57-C58=1.3931 C57-C62=1.4273 C58-C57=1.3931 C58-C59=1.3775 C58-H92=1.0795 C59-C58=1.3775 C59-C60=1.3983 C59-H93=1.0796 C60-C59=1.3983 C60-C61=1.3707 C60-H94=1.0810 C61-C60=1.3707 C61-C62=1.4150 C61-H95=1.0790 C62-C53=1.4048 C62-C57=1.4273 C62-C61=1.4150 H63-C24=1.1073 H64-C24=1.0936 H65-C25=1.0947 H66-C25=1.0912 H67-C26=1.0917 H68-C26=1.0915 H69-C29=1.0841 H70-C32=1.0789 H71-C33=1.0801 H72-C34=1.0801 H73-C35=1.0789 H74-C37=1.0942 H75-C37=1.1055 H76-C38=1.0905 H77-C38=1.0897 H78-C39=1.0954 H79-C39=1.0950 H80-C42=1.0847 H81-C45=1.0791 H82-C46=1.0799 H83-C47=1.0804 H84-C48=1.0801 H85-C50=1.1055 H86-C50=1.1043 H87-C51=1.0909 H88-C51=1.0992 H89-C52=1.1033 H90-C52=1.0874 H91-C55=1.0874 H92-C58=1.0795 H93-C59=1.0796 H94-C60=1.0810 H95-C61=1.0790 C H Rav=1.0920 sigma=0.0093 Rmin=1.0789 Rmax=1.1073 45 C C Rav=1.4450 sigma=0.0629 Rmin=1.3685 Rmax=1.5421 33 N C Rav=1.3838 sigma=0.0627 Rmin=1.2822 Rmax=1.4635 21 Mo C Rav=2.8185 sigma=0.0000 Rmin=2.8185 Rmax=2.8185 1 Mo N Rav=2.0031 sigma=0.0759 Rmin=1.9511 Rmax=2.1529 5 selected bond angles (degree) -------------------- C8-N1-Mo2=118.53 C24-N1-Mo2=129.18 C24-N1-C8=111.96 N3-Mo2-N1=119.54 N6-Mo2-N1= 79.97 N6-Mo2-N3= 77.89 N11-Mo2-N1=120.70 N11-Mo2-N3=110.60 N11-Mo2-N6= 81.67 N54-Mo2-N1= 94.29 N54-Mo2-N3=110.20 N54-Mo2-N6=171.77 N54-Mo2-N11= 96.43 C55-Mo2-N1= 80.00 C55-Mo2-N3=136.53 C55-Mo2-N6=145.57 C55-Mo2-N11= 84.90 C55-Mo2-N54= 26.33 C4-N3-Mo2=120.77 C50-N3-Mo2=127.44 C50-N3-C4=110.17 C5-C4-N3=109.02 H20-C4-N3=111.16 H20-C4-C5=109.74 H21-C4-N3=109.89 H21-C4-C5=110.54 H21-C4-H20=106.47 N6-C5-C4=108.59 H22-C5-C4=108.80 H22-C5-N6=107.65 H23-C5-C4=111.30 H23-C5-N6=111.45 H23-C5-H22=108.95 C5-N6-Mo2=108.18 C7-N6-Mo2=106.78 C7-N6-C5=111.22 C9-N6-Mo2=106.80 C9-N6-C5=111.70 C9-N6-C7=111.87 C8-C7-N6=109.32 H14-C7-N6=107.70 H14-C7-C8=108.42 H15-C7-N6=111.42 H15-C7-C8=111.03 H15-C7-H14=108.85 C7-C8-N1=108.96 H12-C8-N1=110.43 H12-C8-C7=109.22 H13-C8-N1=111.33 H13-C8-C7=110.41 H13-C8-H12=106.46 C10-C9-N6=109.85 H18-C9-N6=107.67 H18-C9-C10=108.22 H19-C9-N6=111.32 H19-C9-C10=110.82 H19-C9-H18=108.85 N11-C10-C9=110.38 H16-C10-C9=108.38 H16-C10-N11=110.33 H17-C10-C9=109.80 H17-C10-N11=110.92 H17-C10-H16=106.93 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=284.02 N3-Mo2-N1-C24= 96.90 N6-Mo2-N1-C8=353.83 N6-Mo2-N1-C24=166.71 N11-Mo2-N1-C8= 67.79 N11-Mo2-N1-C24=240.68 N54-Mo2-N1-C8=167.88 N54-Mo2-N1-C24=340.76 C55-Mo2-N1-C8=145.68 C55-Mo2-N1-C24=318.57 C4-N3-Mo2-N1= 57.47 C4-N3-Mo2-N6=346.51 C4-N3-Mo2-N11=270.34 C4-N3-Mo2-N54=164.94 C4-N3-Mo2-C55=165.38 C50-N3-Mo2-N1=221.51 C50-N3-Mo2-N6=150.56 C50-N3-Mo2-N11= 74.39 C50-N3-Mo2-N54=328.98 C50-N3-Mo2-C55=329.42 C5-C4-N3-Mo2=353.62 C5-C4-N3-C50=187.06 H20-C4-N3-Mo2=232.52 H20-C4-N3-C50= 65.96 H21-C4-N3-Mo2=114.91 H21-C4-N3-C50=308.35 N6-C5-C4-N3= 32.60 N6-C5-C4-H20=154.57 N6-C5-C4-H21=271.71 H22-C5-C4-N3=275.71 H22-C5-C4-H20= 37.67 H22-C5-C4-H21=154.81 H23-C5-C4-N3=155.64 H23-C5-C4-H20=277.61 H23-C5-C4-H21= 34.75 C5-N6-Mo2-N1=267.68 C5-N6-Mo2-N3= 31.04 C5-N6-Mo2-N11=144.31 C5-N6-Mo2-N54=221.45 C5-N6-Mo2-C55=212.43 C7-N6-Mo2-N1= 27.47 C7-N6-Mo2-N3=150.84 C7-N6-Mo2-N11=264.11 C7-N6-Mo2-N54=341.25 C7-N6-Mo2-C55=332.22 C9-N6-Mo2-N1=147.30 C9-N6-Mo2-N3=270.66 C9-N6-Mo2-N11= 23.93 C9-N6-Mo2-N54=101.07 C9-N6-Mo2-C55= 92.05 Mo2-N6-C5-C4=317.54 Mo2-N6-C5-H22= 75.17 Mo2-N6-C5-H23=194.58 C7-N6-C5-C4=200.57 C7-N6-C5-H22=318.20 C7-N6-C5-H23= 77.62 C9-N6-C5-C4= 74.80 C9-N6-C5-H22=192.43 C9-N6-C5-H23=311.85 C8-C7-N6-Mo2=317.04 C8-C7-N6-C5= 74.86 C8-C7-N6-C9=200.54 H14-C7-N6-Mo2= 74.63 H14-C7-N6-C5=192.45 H14-C7-N6-C9=318.13 H15-C7-N6-Mo2=193.94 H15-C7-N6-C5=311.76 H15-C7-N6-C9= 77.44 C7-C8-N1-Mo2=344.26 C7-C8-N1-C24=170.20 H12-C8-N1-Mo2=224.30 H12-C8-N1-C24= 50.24 H13-C8-N1-Mo2=106.26 H13-C8-N1-C24=292.20 N1-C8-C7-N6= 39.18 N1-C8-C7-H14=282.03 N1-C8-C7-H15=162.51 H12-C8-C7-N6=159.89 H12-C8-C7-H14= 42.74 H12-C8-C7-H15=283.21 H13-C8-C7-N6=276.62 H13-C8-C7-H14=159.47 H13-C8-C7-H15= 39.95 C10-C9-N6-Mo2=320.59 C10-C9-N6-C5=202.49 C10-C9-N6-C7= 77.08 H18-C9-N6-Mo2= 78.23 H18-C9-N6-C5=320.14 H18-C9-N6-C7=194.72 H19-C9-N6-Mo2=197.46 H19-C9-N6-C5= 79.36 H19-C9-N6-C7=313.95 N11-C10-C9-N6= 38.77 N11-C10-C9-H18=281.47 N11-C10-C9-H19=162.19 H16-C10-C9-N6=159.71 H16-C10-C9-H18= 42.41 H16-C10-C9-H19=283.13 H17-C10-C9-N6=276.18 H17-C10-C9-H18=158.88 H17-C10-C9-H19= 39.61 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 251 : : # atomic orbitals 250 : : # shells 146 : : # electrons 257 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -140.0297877 -0.140030E+03 0.774E-05 0.09 0.0 T 2 -140.0297877 0.814904E-08 0.479E-04 0.09 21.4 T 3 -140.0297877 -0.712947E-08 0.191E-04 0.09 53.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6907863 -18.7973 ... ... ... ... 123 2.0000 -0.3635474 -9.8926 124 2.0000 -0.3631873 -9.8828 125 2.0000 -0.3619795 -9.8500 126 2.0000 -0.3582455 -9.7484 127 2.0000 -0.3387404 -9.2176 128 1.9991 -0.3015535 -8.2057 129 0.8172 -0.2881025 -7.8397 (HOMO) 130 0.1320 -0.2848953 -7.7524 (LUMO) 131 0.0517 -0.2839205 -7.7259 132 -0.2637404 -7.1767 133 -0.2481110 -6.7514 134 -0.2476645 -6.7393 ... ... ... 250 2.0214622 55.0068 ------------------------------------------------------------- HL-Gap 0.0032072 Eh 0.0873 eV Fermi-level -0.2907673 Eh -7.9122 eV SCC (total) 0 d, 0 h, 0 min, 0.062 sec SCC setup ... 0 min, 0.002 sec ( 2.580%) Dispersion ... 0 min, 0.001 sec ( 2.012%) classical contributions ... 0 min, 0.000 sec ( 0.195%) integral evaluation ... 0 min, 0.006 sec ( 10.086%) iterations ... 0 min, 0.024 sec ( 38.159%) molecular gradient ... 0 min, 0.028 sec ( 45.460%) printout ... 0 min, 0.001 sec ( 1.461%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -137.984563228511 Eh :: :: total w/o Gsasa/hb -137.940294390938 Eh :: :: gradient norm 0.000217834177 Eh/a0 :: :: HOMO-LUMO gap 0.087272971590 eV :: ::.................................................:: :: SCC energy -140.029787741682 Eh :: :: -> isotropic ES 0.126078219154 Eh :: :: -> anisotropic ES 0.021176413677 Eh :: :: -> anisotropic XC 0.097577936304 Eh :: :: -> dispersion -0.142209119162 Eh :: :: -> Gsolv -0.064541512400 Eh :: :: -> Gelec -0.020272674827 Eh :: :: -> Gsasa -0.048792717445 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.036853168269 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00022 estimated CPU time 47.67 min estimated wall time 3.97 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.60 12.25 18.39 23.09 23.84 31.42 eigval : 34.13 42.74 46.24 48.39 54.75 67.96 eigval : 77.14 85.86 86.75 107.50 112.88 124.94 eigval : 129.98 144.66 147.68 154.44 165.24 166.18 eigval : 179.95 190.98 198.56 201.77 213.34 219.76 eigval : 227.81 230.43 241.50 248.12 253.60 265.24 eigval : 270.81 285.20 292.14 299.28 304.23 320.66 eigval : 327.39 332.33 354.54 363.43 374.57 379.72 eigval : 384.88 391.65 408.56 413.84 417.48 425.55 eigval : 427.98 435.19 440.45 447.14 448.37 475.01 eigval : 484.32 486.79 492.74 499.70 510.01 510.83 eigval : 513.25 522.84 526.52 537.73 541.80 548.88 eigval : 569.16 577.85 587.57 593.08 612.42 618.28 eigval : 623.59 632.11 642.98 716.77 717.57 732.76 eigval : 742.00 743.60 753.08 757.40 763.17 765.72 eigval : 793.41 800.49 804.78 805.85 808.28 827.52 eigval : 831.51 843.43 859.70 861.86 866.56 871.89 eigval : 876.51 880.55 886.36 890.25 896.60 898.13 eigval : 903.18 903.31 906.18 910.44 910.90 912.13 eigval : 921.54 922.25 929.46 929.79 953.96 962.38 eigval : 970.63 983.35 987.43 1011.69 1014.25 1025.24 eigval : 1033.64 1038.65 1050.79 1059.52 1065.19 1066.17 eigval : 1069.78 1071.75 1073.97 1075.84 1080.68 1082.77 eigval : 1091.04 1099.12 1111.03 1112.74 1116.13 1129.99 eigval : 1135.01 1141.93 1144.68 1147.57 1149.33 1153.06 eigval : 1162.66 1166.84 1170.05 1178.37 1178.98 1181.18 eigval : 1183.26 1186.48 1190.80 1194.96 1198.29 1201.24 eigval : 1203.16 1210.93 1217.20 1224.96 1235.26 1236.28 eigval : 1236.36 1239.37 1241.15 1241.86 1243.79 1246.69 eigval : 1251.91 1266.19 1280.57 1283.04 1295.67 1296.67 eigval : 1303.01 1303.56 1309.96 1316.04 1316.39 1322.67 eigval : 1325.62 1327.55 1330.67 1333.96 1338.07 1339.69 eigval : 1343.48 1344.23 1348.11 1349.64 1351.44 1358.65 eigval : 1361.19 1361.77 1362.25 1378.14 1379.57 1384.44 eigval : 1414.74 1430.50 1432.45 1432.69 1444.57 1446.18 eigval : 1448.20 1452.70 1454.93 1456.27 1457.53 1460.67 eigval : 1465.66 1466.55 1470.36 1478.46 1482.79 1487.46 eigval : 1500.99 1503.78 1506.19 1515.31 1522.66 1524.44 eigval : 1533.75 1550.28 1563.08 1584.46 1596.79 1598.54 eigval : 2774.92 2776.37 2783.31 2788.89 2791.07 2801.23 eigval : 2821.49 2826.20 2837.17 2842.60 2863.81 2880.61 eigval : 2882.61 2886.45 2889.32 2918.41 2936.66 2938.60 eigval : 2948.07 2955.05 2956.89 2966.28 2969.70 2975.83 eigval : 2977.94 2980.78 2982.56 2992.01 2994.65 3011.41 eigval : 3024.67 3025.39 3033.51 3066.58 3072.05 3075.49 eigval : 3079.73 3080.92 3083.26 3087.53 3089.15 3094.21 eigval : 3096.01 3101.83 3102.11 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6907866 -18.7973 ... ... ... ... 117 2.0000 -0.4005425 -10.8993 118 2.0000 -0.4002460 -10.8912 119 2.0000 -0.3965442 -10.7905 120 2.0000 -0.3955294 -10.7629 121 2.0000 -0.3870327 -10.5317 122 2.0000 -0.3685879 -10.0298 123 2.0000 -0.3635477 -9.8926 124 2.0000 -0.3631878 -9.8828 125 2.0000 -0.3619791 -9.8500 126 2.0000 -0.3582458 -9.7484 127 2.0000 -0.3387407 -9.2176 128 1.9991 -0.3015538 -8.2057 129 0.8173 -0.2881030 -7.8397 (HOMO) 130 0.1319 -0.2848947 -7.7524 (LUMO) 131 0.0517 -0.2839210 -7.7259 132 -0.2637407 -7.1767 133 -0.2481106 -6.7514 134 -0.2476650 -6.7393 135 -0.2341661 -6.3720 136 -0.2096305 -5.7043 137 -0.2085237 -5.6742 138 -0.1926776 -5.2430 139 -0.1920429 -5.2258 140 -0.1695831 -4.6146 ... ... ... 250 2.0214618 55.0068 ------------------------------------------------------------- HL-Gap 0.0032083 Eh 0.0873 eV Fermi-level -0.2907676 Eh -7.9122 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.289 27.460 7.783 2 42 Mo 5.355 0.305 376.734 39.921 3 7 N 2.676 -0.256 26.639 7.665 4 6 C 3.854 0.018 20.233 6.398 5 6 C 3.864 -0.010 20.721 6.473 6 7 N 3.558 -0.085 22.886 7.105 7 6 C 3.882 -0.006 20.630 6.458 8 6 C 3.860 0.025 20.116 6.378 9 6 C 3.879 -0.010 20.704 6.469 10 6 C 3.881 0.020 20.198 6.390 11 7 N 2.671 -0.281 27.262 7.755 12 1 H 0.923 0.027 2.637 2.540 13 1 H 0.923 0.030 2.585 2.514 14 1 H 0.924 0.071 2.072 2.251 15 1 H 0.923 0.055 2.255 2.348 16 1 H 0.923 0.040 2.446 2.446 17 1 H 0.923 0.029 2.606 2.525 18 1 H 0.924 0.079 1.994 2.208 19 1 H 0.923 0.054 2.266 2.354 20 1 H 0.923 0.042 2.429 2.437 21 1 H 0.922 0.034 2.533 2.489 22 1 H 0.924 0.077 2.011 2.218 23 1 H 0.923 0.058 2.225 2.333 24 6 C 3.787 0.030 20.080 6.382 25 6 C 3.801 -0.060 21.649 6.625 26 6 C 3.810 -0.073 21.889 6.660 27 6 C 2.960 0.112 25.524 8.287 28 7 N 1.839 -0.306 28.777 7.950 29 6 C 2.896 0.162 24.510 8.117 30 7 N 1.837 -0.301 28.644 7.931 31 6 C 2.989 0.103 25.719 8.319 32 6 C 2.918 -0.048 29.202 8.861 33 6 C 2.916 -0.028 28.689 8.783 34 6 C 2.916 -0.032 28.798 8.800 35 6 C 2.914 -0.042 29.036 8.836 36 6 C 2.976 -0.022 28.559 8.766 37 6 C 3.778 0.024 20.197 6.403 38 6 C 3.801 -0.070 21.839 6.654 39 6 C 3.808 -0.065 21.748 6.638 40 6 C 2.961 0.123 25.301 8.250 41 7 N 1.838 -0.288 28.310 7.885 42 6 C 2.905 0.165 24.434 8.105 43 7 N 1.837 -0.285 28.239 7.875 44 6 C 2.996 0.117 25.405 8.268 45 6 C 2.919 -0.045 29.110 8.848 46 6 C 2.916 -0.025 28.631 8.774 47 6 C 2.916 -0.031 28.764 8.795 48 6 C 2.914 -0.043 29.079 8.843 49 6 C 2.978 -0.016 28.398 8.741 50 6 C 3.805 0.023 20.188 6.396 51 6 C 3.816 -0.061 21.652 6.623 52 6 C 3.817 -0.070 21.830 6.650 53 6 C 2.990 0.048 26.924 8.512 54 7 N 2.687 -0.187 25.063 7.435 55 6 C 3.111 0.172 24.165 8.053 56 7 N 1.836 -0.312 28.928 7.971 57 6 C 2.985 0.089 26.003 8.365 58 6 C 2.918 -0.049 29.224 8.865 59 6 C 2.917 -0.046 29.130 8.851 60 6 C 2.915 -0.034 28.848 8.807 61 6 C 2.915 -0.056 29.396 8.891 62 6 C 2.971 -0.018 28.447 8.749 63 1 H 0.922 -0.006 3.156 2.778 64 1 H 0.924 0.053 2.279 2.361 65 1 H 0.924 0.053 2.279 2.361 66 1 H 0.924 0.040 2.449 2.447 67 1 H 0.924 0.055 2.263 2.353 68 1 H 0.924 0.053 2.279 2.361 69 1 H 0.925 0.019 2.743 2.590 70 1 H 0.926 0.048 2.348 2.396 71 1 H 0.926 0.046 2.376 2.411 72 1 H 0.926 0.045 2.384 2.414 73 1 H 0.926 0.043 2.413 2.429 74 1 H 0.924 0.040 2.454 2.450 75 1 H 0.922 0.022 2.702 2.571 76 1 H 0.924 0.045 2.382 2.413 77 1 H 0.925 0.056 2.241 2.341 78 1 H 0.924 0.058 2.223 2.332 79 1 H 0.924 0.053 2.282 2.362 80 1 H 0.925 0.025 2.661 2.551 81 1 H 0.926 0.052 2.301 2.372 82 1 H 0.926 0.049 2.329 2.386 83 1 H 0.926 0.043 2.412 2.429 84 1 H 0.926 0.036 2.503 2.474 85 1 H 0.922 0.031 2.577 2.511 86 1 H 0.923 0.034 2.537 2.491 87 1 H 0.924 0.054 2.272 2.357 88 1 H 0.923 0.063 2.165 2.301 89 1 H 0.923 0.070 2.083 2.257 90 1 H 0.925 0.055 2.260 2.351 91 1 H 0.925 0.057 2.233 2.337 92 1 H 0.926 0.032 2.553 2.499 93 1 H 0.926 0.029 2.602 2.522 94 1 H 0.926 0.034 2.534 2.489 95 1 H 0.926 0.032 2.559 2.502 Mol. C6AA /au·bohr⁶ : 112134.390840 Mol. C8AA /au·bohr⁸ : 3012074.264977 Mol. α(0) /au : 530.218320 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom --------------------------------------------------------------------------- # Z sym total # sym WBO # sym WBO # sym WBO --------------------------------------------------------------------------- 1 7 N 3.226 -- 24 C 1.017 8 C 1.005 2 Mo 0.991 2 42 Mo 5.833 -- 3 N 1.072 11 N 1.024 1 N 0.991 54 N 0.833 6 N 0.415 53 C 0.274 3 7 N 3.285 -- 2 Mo 1.072 4 C 1.007 50 C 1.003 4 6 C 3.985 -- 3 N 1.007 5 C 0.987 20 H 0.956 21 H 0.949 5 6 C 3.970 -- 4 C 0.987 6 N 0.970 23 H 0.965 22 H 0.949 6 7 N 3.473 -- 7 C 0.974 5 C 0.970 9 C 0.969 2 Mo 0.415 7 6 C 3.973 -- 8 C 0.987 6 N 0.974 15 H 0.965 14 H 0.949 8 6 C 3.989 -- 1 N 1.005 7 C 0.987 12 H 0.958 13 H 0.951 9 6 C 3.971 -- 10 C 0.986 6 N 0.969 19 H 0.965 18 H 0.949 10 6 C 3.988 -- 11 N 1.000 9 C 0.986 16 H 0.960 17 H 0.951 11 7 N 3.262 -- 2 Mo 1.024 37 C 1.012 10 C 1.000 12 1 H 0.998 -- 8 C 0.958 13 1 H 0.996 -- 8 C 0.951 14 1 H 0.995 -- 7 C 0.949 15 1 H 0.996 -- 7 C 0.965 16 1 H 0.998 -- 10 C 0.960 17 1 H 0.997 -- 10 C 0.951 18 1 H 0.993 -- 9 C 0.949 19 1 H 0.996 -- 9 C 0.965 20 1 H 0.996 -- 4 C 0.956 21 1 H 0.996 -- 4 C 0.949 22 1 H 0.994 -- 5 C 0.949 23 1 H 0.995 -- 5 C 0.965 24 6 C 3.984 -- 1 N 1.017 25 C 0.980 63 H 0.958 64 H 0.935 25 6 C 3.985 -- 26 C 0.982 24 C 0.980 66 H 0.977 65 H 0.964 26 6 C 3.994 -- 27 C 1.014 25 C 0.982 68 H 0.973 67 H 0.962 27 6 C 3.899 -- 28 N 1.455 36 C 1.246 26 C 1.014 28 7 N 3.022 -- 27 C 1.455 29 C 1.340 29 6 C 3.956 -- 30 N 1.518 28 N 1.340 69 H 0.957 30 7 N 3.003 -- 29 C 1.518 31 C 1.259 31 6 C 3.973 -- 32 C 1.286 30 N 1.259 36 C 1.240 32 6 C 3.959 -- 33 C 1.526 31 C 1.286 70 H 0.968 35 C 0.108 33 6 C 3.966 -- 32 C 1.526 34 C 1.340 71 H 0.970 34 6 C 3.981 -- 35 C 1.532 33 C 1.340 72 H 0.970 35 6 C 3.953 -- 34 C 1.532 36 C 1.285 73 H 0.965 32 C 0.108 36 6 C 3.990 -- 35 C 1.285 27 C 1.246 31 C 1.240 37 6 C 3.987 -- 11 N 1.012 38 C 0.985 75 H 0.955 74 H 0.944 38 6 C 3.988 -- 39 C 1.007 37 C 0.985 76 H 0.975 77 H 0.971 39 6 C 3.996 -- 40 C 1.012 38 C 1.007 78 H 0.950 79 H 0.942 40 6 C 3.940 -- 41 N 1.485 49 C 1.236 39 C 1.012 41 7 N 3.043 -- 40 C 1.485 42 C 1.323 42 6 C 3.964 -- 43 N 1.536 41 N 1.323 80 H 0.957 43 7 N 3.036 -- 42 C 1.536 44 C 1.263 44 6 C 3.976 -- 45 C 1.276 43 N 1.263 49 C 1.245 45 6 C 3.977 -- 46 C 1.545 44 C 1.276 81 H 0.967 48 C 0.114 46 6 C 3.981 -- 45 C 1.545 47 C 1.329 82 H 0.969 47 6 C 3.986 -- 48 C 1.545 46 C 1.329 83 H 0.970 48 6 C 3.976 -- 47 C 1.545 49 C 1.286 84 H 0.965 45 C 0.114 49 6 C 3.989 -- 48 C 1.286 44 C 1.245 40 C 1.236 50 6 C 3.983 -- 3 N 1.003 51 C 0.999 86 H 0.957 85 H 0.951 51 6 C 3.993 -- 50 C 0.999 52 C 0.978 87 H 0.976 88 H 0.931 52 6 C 3.995 -- 53 C 1.011 51 C 0.978 90 H 0.972 89 H 0.919 53 6 C 3.945 -- 62 C 1.308 54 N 1.203 52 C 1.011 2 Mo 0.274 54 7 N 3.482 -- 53 C 1.203 55 C 1.200 2 Mo 0.833 55 6 C 3.973 -- 56 N 1.624 54 N 1.200 91 H 0.896 56 7 N 3.048 -- 55 C 1.624 57 C 1.181 57 6 C 3.970 -- 58 C 1.346 62 C 1.210 56 N 1.181 58 6 C 3.971 -- 59 C 1.479 57 C 1.346 92 H 0.968 59 6 C 3.905 -- 58 C 1.479 60 C 1.349 93 H 0.972 60 6 C 3.990 -- 61 C 1.533 59 C 1.349 94 H 0.971 61 6 C 3.913 -- 60 C 1.533 62 C 1.260 95 H 0.964 62 6 C 3.988 -- 53 C 1.308 61 C 1.260 57 C 1.210 63 1 H 0.998 -- 24 C 0.958 64 1 H 0.996 -- 24 C 0.935 65 1 H 0.996 -- 25 C 0.964 66 1 H 0.998 -- 25 C 0.977 67 1 H 0.995 -- 26 C 0.962 68 1 H 0.996 -- 26 C 0.973 69 1 H 0.999 -- 29 C 0.957 70 1 H 0.997 -- 32 C 0.968 71 1 H 0.997 -- 33 C 0.970 72 1 H 0.997 -- 34 C 0.970 73 1 H 0.998 -- 35 C 0.965 74 1 H 0.997 -- 37 C 0.944 75 1 H 0.996 -- 37 C 0.955 76 1 H 0.997 -- 38 C 0.975 77 1 H 0.996 -- 38 C 0.971 78 1 H 0.995 -- 39 C 0.950 79 1 H 0.996 -- 39 C 0.942 80 1 H 0.999 -- 42 C 0.957 81 1 H 0.997 -- 45 C 0.967 82 1 H 0.997 -- 46 C 0.969 83 1 H 0.998 -- 47 C 0.970 84 1 H 0.999 -- 48 C 0.965 85 1 H 0.997 -- 50 C 0.951 86 1 H 0.995 -- 50 C 0.957 87 1 H 0.996 -- 51 C 0.976 88 1 H 0.996 -- 51 C 0.931 89 1 H 0.995 -- 52 C 0.919 90 1 H 0.996 -- 52 C 0.972 91 1 H 0.995 -- 55 C 0.896 92 1 H 0.998 -- 58 C 0.968 93 1 H 0.998 -- 59 C 0.972 94 1 H 0.998 -- 60 C 0.971 95 1 H 0.999 -- 61 C 0.964 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 5.145 -1.051 3.140 full: 5.823 -1.475 3.021 17.090 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -127.552 66.636 5.336 10.764 13.331 122.216 q+dip: -136.388 78.221 5.142 17.867 9.083 131.246 full: -138.409 82.550 10.693 17.785 8.737 127.715 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 749.8028545 center of mass at/Å : -5.9262658 3.1951902 4.2585974 moments of inertia/u·Å² : 0.7376828E+04 0.9170004E+04 0.1125017E+05 rotational constants/cm⁻¹ : 0.2285214E-02 0.1838345E-02 0.1498433E-02 * 100 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9654782 2 42 Mo 3 7 N 1.9511484 3 7 N 4 6 C 1.4465007 4 6 C 5 6 C 1.5280531 5 6 C 6 7 N 1.4635280 6 7 N 7 6 C 1.4621031 1 7 N 8 6 C 1.4491939 7 6 C 8 6 C 1.5302013 6 7 N 9 6 C 1.4631191 9 6 C 10 6 C 1.5309077 2 42 Mo 11 7 N 1.9586576 10 6 C 11 7 N 1.4538207 8 6 C 12 1 H 1.1041611 8 6 C 13 1 H 1.1030193 7 6 C 14 1 H 1.0937356 7 6 C 15 1 H 1.0995416 10 6 C 16 1 H 1.1006246 10 6 C 17 1 H 1.1033348 9 6 C 18 1 H 1.0930405 9 6 C 19 1 H 1.0995285 4 6 C 20 1 H 1.1023749 4 6 C 21 1 H 1.1060556 5 6 C 22 1 H 1.0920314 5 6 C 23 1 H 1.0989149 1 7 N 24 6 C 1.4383809 24 6 C 25 6 C 1.5420549 25 6 C 26 6 C 1.5357559 27 6 C 28 7 N 1.3214869 28 7 N 29 6 C 1.3328729 29 6 C 30 7 N 1.3042587 30 7 N 31 6 C 1.3560361 31 6 C 32 6 C 1.4068416 32 6 C 33 6 C 1.3717073 33 6 C 34 6 C 1.4006283 34 6 C 35 6 C 1.3712441 27 6 C 36 6 C 1.4195554 31 6 C 36 6 C 1.4237727 35 6 C 36 6 C 1.4087988 11 7 N 37 6 C 1.4449531 37 6 C 38 6 C 1.5416397 38 6 C 39 6 C 1.5267506 40 6 C 41 7 N 1.3149581 41 7 N 42 6 C 1.3356399 42 6 C 43 7 N 1.2999510 43 7 N 44 6 C 1.3533319 44 6 C 45 6 C 1.4081974 45 6 C 46 6 C 1.3685011 46 6 C 47 6 C 1.4021726 47 6 C 48 6 C 1.3694115 40 6 C 49 6 C 1.4225409 44 6 C 49 6 C 1.4210408 48 6 C 49 6 C 1.4084371 3 7 N 50 6 C 1.4449058 50 6 C 51 6 C 1.5221347 52 6 C 53 6 C 1.4932750 2 42 Mo 54 7 N 1.9872952 (max) 53 6 C 54 7 N 1.3620017 54 7 N 55 6 C 1.3611789 55 6 C 56 7 N 1.2822096 56 7 N 57 6 C 1.3694718 57 6 C 58 6 C 1.3931143 58 6 C 59 6 C 1.3774943 59 6 C 60 6 C 1.3983332 60 6 C 61 6 C 1.3706683 53 6 C 62 6 C 1.4048206 57 6 C 62 6 C 1.4273482 61 6 C 62 6 C 1.4149719 24 6 C 63 1 H 1.1073462 24 6 C 64 1 H 1.0936262 25 6 C 65 1 H 1.0947319 25 6 C 66 1 H 1.0911720 26 6 C 67 1 H 1.0917278 26 6 C 68 1 H 1.0915403 29 6 C 69 1 H 1.0840615 32 6 C 70 1 H 1.0788687 (min) 33 6 C 71 1 H 1.0800848 34 6 C 72 1 H 1.0801341 35 6 C 73 1 H 1.0789223 37 6 C 74 1 H 1.0942070 37 6 C 75 1 H 1.1054618 38 6 C 76 1 H 1.0905228 38 6 C 77 1 H 1.0897433 39 6 C 78 1 H 1.0953754 39 6 C 79 1 H 1.0950296 42 6 C 80 1 H 1.0846653 45 6 C 81 1 H 1.0790581 46 6 C 82 1 H 1.0799141 47 6 C 83 1 H 1.0803889 48 6 C 84 1 H 1.0801136 50 6 C 85 1 H 1.1054656 50 6 C 86 1 H 1.1042762 51 6 C 87 1 H 1.0908602 51 6 C 88 1 H 1.0991687 52 6 C 89 1 H 1.1033090 52 6 C 90 1 H 1.0874385 55 6 C 91 1 H 1.0873706 58 6 C 92 1 H 1.0795017 59 6 C 93 1 H 1.0796121 60 6 C 94 1 H 1.0809800 61 6 C 95 1 H 1.0790191 * 4 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0920013 1.1073462 1.0788687 6 C 6 C 30 1.4380124 1.5420549 1.3685011 6 C 7 N 21 1.3838049 1.4635280 1.2822096 7 N 42 Mo 4 1.9656448 1.9872952 1.9511484 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.60 12.25 18.39 23.09 23.84 31.42 eigval : 34.13 42.74 46.24 48.39 54.75 67.96 eigval : 77.14 85.86 86.75 107.50 112.88 124.94 eigval : 129.98 144.66 147.68 154.44 165.24 166.18 eigval : 179.95 190.98 198.56 201.77 213.34 219.76 eigval : 227.81 230.43 241.50 248.12 253.60 265.24 eigval : 270.81 285.20 292.14 299.28 304.23 320.66 eigval : 327.39 332.33 354.54 363.43 374.57 379.72 eigval : 384.88 391.65 408.56 413.84 417.48 425.55 eigval : 427.98 435.19 440.45 447.14 448.37 475.01 eigval : 484.32 486.79 492.74 499.70 510.01 510.83 eigval : 513.25 522.84 526.52 537.73 541.80 548.88 eigval : 569.16 577.85 587.57 593.08 612.42 618.28 eigval : 623.59 632.11 642.98 716.77 717.57 732.76 eigval : 742.00 743.60 753.08 757.40 763.17 765.72 eigval : 793.41 800.49 804.78 805.85 808.28 827.52 eigval : 831.51 843.43 859.70 861.86 866.56 871.89 eigval : 876.51 880.55 886.36 890.25 896.60 898.13 eigval : 903.18 903.31 906.18 910.44 910.90 912.13 eigval : 921.54 922.25 929.46 929.79 953.96 962.38 eigval : 970.63 983.35 987.43 1011.69 1014.25 1025.24 eigval : 1033.64 1038.65 1050.79 1059.52 1065.19 1066.17 eigval : 1069.78 1071.75 1073.97 1075.84 1080.68 1082.77 eigval : 1091.04 1099.12 1111.03 1112.74 1116.13 1129.99 eigval : 1135.01 1141.93 1144.68 1147.57 1149.33 1153.06 eigval : 1162.66 1166.84 1170.05 1178.37 1178.98 1181.18 eigval : 1183.26 1186.48 1190.80 1194.96 1198.29 1201.24 eigval : 1203.16 1210.93 1217.20 1224.96 1235.26 1236.28 eigval : 1236.36 1239.37 1241.15 1241.86 1243.79 1246.69 eigval : 1251.91 1266.19 1280.57 1283.04 1295.67 1296.67 eigval : 1303.01 1303.56 1309.96 1316.04 1316.39 1322.67 eigval : 1325.62 1327.55 1330.67 1333.96 1338.07 1339.69 eigval : 1343.48 1344.23 1348.11 1349.64 1351.44 1358.65 eigval : 1361.19 1361.77 1362.25 1378.14 1379.57 1384.44 eigval : 1414.74 1430.50 1432.45 1432.69 1444.57 1446.18 eigval : 1448.20 1452.70 1454.93 1456.27 1457.53 1460.67 eigval : 1465.66 1466.55 1470.36 1478.46 1482.79 1487.46 eigval : 1500.99 1503.78 1506.19 1515.31 1522.66 1524.44 eigval : 1533.75 1550.28 1563.08 1584.46 1596.79 1598.54 eigval : 2774.92 2776.37 2783.31 2788.89 2791.07 2801.23 eigval : 2821.49 2826.20 2837.17 2842.60 2863.81 2880.61 eigval : 2882.61 2886.45 2889.32 2918.41 2936.66 2938.60 eigval : 2948.07 2955.05 2956.89 2966.28 2969.70 2975.83 eigval : 2977.94 2980.78 2982.56 2992.01 2994.65 3011.41 eigval : 3024.67 3025.39 3033.51 3066.58 3072.05 3075.49 eigval : 3079.73 3080.92 3083.26 3087.53 3089.15 3094.21 eigval : 3096.01 3101.83 3102.11 reduced masses (amu) 1: 15.14 2: 19.05 3: 17.64 4: 17.01 5: 24.84 6: 17.15 7: 11.91 8: 11.70 9: 11.71 10: 13.02 11: 11.86 12: 12.62 13: 14.05 14: 10.57 15: 12.86 16: 12.88 17: 15.57 18: 16.92 19: 14.53 20: 10.86 21: 10.72 22: 11.28 23: 15.56 24: 10.48 25: 11.62 26: 13.88 27: 14.67 28: 18.40 29: 11.70 30: 11.90 31: 13.97 32: 10.60 33: 13.13 34: 12.56 35: 14.48 36: 10.04 37: 10.43 38: 11.50 39: 17.99 40: 18.82 41: 11.02 42: 12.89 43: 16.48 44: 16.82 45: 26.39 46: 27.13 47: 20.21 48: 15.93 49: 14.98 50: 12.50 51: 12.22 52: 13.78 53: 9.00 54: 15.97 55: 11.82 56: 10.07 57: 10.89 58: 12.56 59: 13.21 60: 10.02 61: 9.94 62: 10.45 63: 12.94 64: 10.62 65: 12.16 66: 12.83 67: 11.09 68: 12.40 69: 11.82 70: 12.03 71: 12.17 72: 10.49 73: 12.12 74: 10.31 75: 11.79 76: 13.80 77: 11.53 78: 12.41 79: 10.17 80: 10.31 81: 11.14 82: 10.33 83: 10.59 84: 10.50 85: 10.46 86: 11.43 87: 9.81 88: 11.16 89: 10.47 90: 10.22 91: 10.02 92: 10.10 93: 10.77 94: 4.54 95: 4.67 96: 5.57 97: 6.07 98: 6.40 99: 11.37 100: 11.41 101: 10.63 102: 5.22 103: 6.47 104: 3.76 105: 5.68 106: 5.58 107: 3.68 108: 3.84 109: 9.52 110: 7.91 111: 10.31 112: 9.08 113: 5.15 114: 5.65 115: 4.02 116: 4.01 117: 8.21 118: 3.98 119: 3.29 120: 4.23 121: 3.36 122: 8.50 123: 4.21 124: 7.27 125: 7.58 126: 7.61 127: 8.08 128: 8.47 129: 8.68 130: 8.45 131: 8.97 132: 8.18 133: 9.73 134: 7.80 135: 7.36 136: 7.60 137: 7.17 138: 8.02 139: 6.62 140: 6.42 141: 6.34 142: 7.45 143: 8.88 144: 8.80 145: 8.50 146: 7.39 147: 9.32 148: 8.29 149: 7.99 150: 7.94 151: 8.29 152: 6.27 153: 5.60 154: 5.93 155: 8.94 156: 8.21 157: 6.70 158: 6.34 159: 5.28 160: 3.66 161: 3.41 162: 3.40 163: 5.65 164: 3.75 165: 4.56 166: 4.45 167: 8.17 168: 8.63 169: 3.29 170: 5.95 171: 4.09 172: 4.41 173: 4.80 174: 5.21 175: 4.70 176: 5.19 177: 5.26 178: 5.37 179: 3.63 180: 4.44 181: 3.31 182: 3.36 183: 3.04 184: 8.26 185: 7.47 186: 3.78 187: 6.05 188: 7.51 189: 10.30 190: 4.29 191: 5.49 192: 7.42 193: 3.61 194: 6.19 195: 3.95 196: 4.58 197: 6.40 198: 4.95 199: 6.46 200: 4.48 201: 5.14 202: 5.70 203: 5.39 204: 7.86 205: 5.38 206: 9.34 207: 9.92 208: 10.47 209: 9.48 210: 10.41 211: 7.13 212: 5.40 213: 6.01 214: 9.70 215: 7.46 216: 2.15 217: 2.99 218: 7.47 219: 3.14 220: 6.68 221: 2.61 222: 2.24 223: 3.72 224: 2.37 225: 2.02 226: 5.10 227: 5.37 228: 6.05 229: 1.90 230: 2.01 231: 1.95 232: 11.41 233: 11.19 234: 11.34 235: 11.58 236: 11.99 237: 11.98 238: 11.46 239: 11.93 240: 11.55 241: 1.74 242: 1.82 243: 1.93 244: 1.73 245: 1.95 246: 1.85 247: 1.66 248: 1.50 249: 1.43 250: 1.51 251: 1.55 252: 1.74 253: 1.74 254: 1.76 255: 1.73 256: 1.95 257: 1.51 258: 1.78 259: 1.69 260: 1.71 261: 1.69 262: 1.72 263: 1.81 264: 1.73 265: 1.75 266: 1.65 267: 1.72 268: 1.86 269: 1.74 270: 1.62 271: 1.75 272: 1.77 273: 1.77 274: 1.77 275: 1.76 276: 1.76 277: 1.80 278: 1.83 279: 1.82 280: 1.85 281: 1.85 282: 1.87 283: 1.89 284: 1.88 285: 1.88 IR intensities (km·mol⁻¹) 1: 17.25 2: 14.37 3: 3.31 4: 4.89 5: 15.74 6: 6.18 7: 41.14 8: 1.43 9: 1.81 10: 39.99 11: 17.43 12: 44.17 13: 81.85 14: 45.06 15: 4.45 16: 81.86 17: 39.57 18: 19.63 19: 28.51 20: 13.90 21: 27.46 22: 4.50 23: 41.64 24: 1.34 25: 23.64 26: 13.20 27: 37.12 28: 2.35 29: 23.38 30: 2.78 31: 62.11 32: 4.14 33: 31.48 34:100.81 35: 1.52 36: 2.04 37: 48.35 38:103.90 39: 17.27 40: 54.31 41: 20.02 42:102.75 43: 6.32 44: 83.23 45: 6.45 46:170.44 47: 23.35 48: 92.82 49: 38.77 50: 18.66 51: 1.06 52: 83.52 53: 13.91 54: 6.92 55: 16.86 56: 17.21 57: 18.35 58: 91.20 59: 61.93 60: 18.11 61: 8.02 62: 7.88 63: 77.63 64: 15.84 65:135.24 66: 41.90 67: 90.96 68: 81.95 69: 10.15 70: 16.11 71: 13.96 72:139.43 73: 12.19 74: 1.56 75: 16.48 76: 30.96 77: 48.34 78:145.06 79: 26.94 80: 31.60 81: 2.00 82: 38.84 83: 26.09 84: 10.65 85: 45.93 86: 5.26 87: 29.53 88: 11.71 89: 4.53 90: 51.01 91: 16.20 92: 7.57 93: 4.01 94: 9.15 95: 20.62 96: 25.51 97:194.19 98: 57.70 99: 8.07 100: 28.68 101:161.31 102: 11.07 103:248.91 104: 4.20 105: 42.65 106: 83.17 107: 0.83 108: 15.55 109: 18.42 110:248.99 111: 22.94 112:264.60 113:125.31 114: 9.87 115: 19.21 116:406.69 117: 68.51 118: 14.64 119: 0.96 120: 31.13 121: 0.75 122:423.43 123: 8.84 124:133.00 125:176.95 126:123.40 127: 23.92 128:117.90 129: 57.34 130: 51.01 131: 11.03 132:166.30 133: 37.54 134: 76.34 135: 17.75 136:151.82 137:219.97 138: 56.66 139: 73.95 140: 75.25 141: 73.30 142: 6.55 143: 23.51 144:205.85 145: 9.72 146: 71.92 147: 88.44 148: 41.05 149: 74.85 150: 17.22 151:200.54 152: 43.20 153: 38.95 154: 26.58 155:104.37 156: 15.13 157: 57.51 158: 36.63 159: 24.71 160:105.21 161:118.62 162: 29.06 163: 66.00 164: 16.81 165:588.52 166:345.38 167:363.35 168: 27.98 169: 17.75 170: 16.55 171: 20.06 172: 98.86 173:102.32 174:165.38 175: 20.04 176:108.27 177:175.87 178: 59.82 179:261.57 180:238.84 181: 35.17 182: 16.58 183:255.13 184:148.35 185: 37.58 186: 51.35 187:173.06 188: 13.75 189:448.26 190: 13.57 191:****** 192: 91.97 193:244.83 194:****** 195: 28.81 196:105.92 197:154.82 198:216.40 199:199.70 200: 16.25 201:324.00 202:163.47 203:266.17 204: 26.33 205: 24.96 206: 63.14 207: 73.95 208:221.93 209:168.04 210:217.50 211:127.50 212:176.84 213: 76.73 214: 9.51 215:132.09 216: 48.07 217:562.39 218:****** 219:131.58 220:270.99 221: 55.60 222:124.28 223:503.96 224:190.62 225: 13.27 226:500.52 227:778.95 228:113.02 229: 37.05 230:228.68 231:136.07 232: 63.75 233:227.42 234:965.80 235:999.14 236:467.16 237:341.73 238:135.62 239: 12.27 240: 89.48 241:249.92 242:221.65 243: 42.64 244:361.81 245: 73.98 246:226.66 247: 23.74 248:158.47 249:590.21 250:784.46 251:182.55 252:665.45 253:715.32 254:177.41 255:779.23 256:139.74 257:192.12 258:208.42 259:699.54 260:385.59 261:492.62 262:783.28 263:251.38 264:129.84 265:133.14 266:186.49 267:177.85 268: 74.09 269:125.83 270:233.81 271: 29.82 272:869.79 273:136.10 274:412.44 275:141.87 276: 30.85 277: 59.57 278: 64.24 279: 81.69 280:369.23 281: 42.89 282:311.34 283:227.88 284: 11.86 285:165.95 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 279 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.60 -2.55095 ( 0.05%) -1.61451 ( 99.95%) -1.61501 2 12.25 -2.26820 ( 0.36%) -1.47313 ( 99.64%) -1.47599 3 18.39 -2.02767 ( 1.80%) -1.35283 ( 98.20%) -1.36496 4 23.09 -1.89291 ( 4.35%) -1.28540 ( 95.65%) -1.31183 5 23.84 -1.87411 ( 4.91%) -1.27599 ( 95.09%) -1.30536 6 31.42 -1.71072 ( 13.49%) -1.19418 ( 86.51%) -1.26385 7 34.13 -1.66177 ( 17.84%) -1.16965 ( 82.16%) -1.25744 8 42.74 -1.52889 ( 34.80%) -1.10302 ( 65.20%) -1.25124 9 46.24 -1.48240 ( 42.25%) -1.07969 ( 57.75%) -1.24983 10 48.39 -1.45563 ( 46.73%) -1.06625 ( 53.27%) -1.24820 11 54.75 -1.38284 ( 58.97%) -1.02967 ( 41.03%) -1.23795 12 67.96 -1.25565 ( 77.34%) -0.96561 ( 22.66%) -1.18994 13 77.14 -1.18140 ( 84.99%) -0.92811 ( 15.01%) -1.14340 14 85.86 -1.11872 ( 89.69%) -0.89636 ( 10.31%) -1.09579 15 86.75 -1.11274 ( 90.06%) -0.89333 ( 9.94%) -1.09093 16 107.50 -0.98792 ( 95.53%) -0.82977 ( 4.47%) -0.98085 17 112.88 -0.95966 ( 96.29%) -0.81531 ( 3.71%) -0.95431 18 124.94 -0.90113 ( 97.50%) -0.78523 ( 2.50%) -0.89824 19 129.98 -0.87846 ( 97.86%) -0.77354 ( 2.14%) -0.87621 20 144.66 -0.81733 ( 98.59%) -0.74184 ( 1.41%) -0.81627 21 147.68 -0.80556 ( 98.70%) -0.73570 ( 1.30%) -0.80465 22 154.44 -0.78020 ( 98.91%) -0.72245 ( 1.09%) -0.77957 23 165.24 -0.74209 ( 99.17%) -0.70243 ( 0.83%) -0.74176 24 166.18 -0.73890 ( 99.19%) -0.70075 ( 0.81%) -0.73859 25 179.95 -0.69438 ( 99.41%) -0.67717 ( 0.59%) -0.69428 26 190.98 -0.66138 ( 99.53%) -0.65954 ( 0.47%) -0.66137 27 198.56 -0.63995 ( 99.60%) -0.64801 ( 0.40%) -0.63998 28 201.77 -0.63116 ( 99.62%) -0.64327 ( 0.38%) -0.63121 29 213.34 -0.60074 ( 99.70%) -0.62674 ( 0.30%) -0.60082 30 219.76 -0.58469 ( 99.73%) -0.61796 ( 0.27%) -0.58478 31 227.81 -0.56533 ( 99.77%) -0.60730 ( 0.23%) -0.56543 32 230.43 -0.55921 ( 99.78%) -0.60391 ( 0.22%) -0.55931 33 241.50 -0.53423 ( 99.82%) -0.59002 ( 0.18%) -0.53433 34 248.12 -0.51993 ( 99.84%) -0.58200 ( 0.16%) -0.52004 35 253.60 -0.50847 ( 99.85%) -0.57553 ( 0.15%) -0.50857 36 265.24 -0.48511 ( 99.87%) -0.56224 ( 0.13%) -0.48520 37 270.81 -0.47437 ( 99.88%) -0.55608 ( 0.12%) -0.47447 38 285.20 -0.44790 ( 99.91%) -0.54074 ( 0.09%) -0.44799 39 292.14 -0.43576 ( 99.91%) -0.53362 ( 0.09%) -0.43584 40 299.28 -0.42366 ( 99.92%) -0.52647 ( 0.08%) -0.42374 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.168E+21 26014.107 162.403 161.616 ROT 0.666E+08 888.752 2.981 38.781 INT 0.112E+29 26902.859 165.384 200.397 TR 0.199E+29 1481.254 4.968 45.702 TOT 28384.1130 170.3525 246.0994 1029.6797 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.452330E-01 0.813369E+00 0.116930E+00 0.696439E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -137.288124130073 Eh :: ::.................................................:: :: total energy -137.984563229765 Eh :: :: zero point energy 0.768135886585 Eh :: :: G(RRHO) w/o ZPVE -0.071696786893 Eh :: :: G(RRHO) contrib. 0.696439099692 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -137.984563229765 Eh | | TOTAL ENTHALPY -137.171194379894 Eh | | TOTAL FREE ENERGY -137.288124130073 Eh | | GRADIENT NORM 0.000216145393 Eh/α | | HOMO-LUMO GAP 0.087302453817 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:35:34.183 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 28.408 sec * cpu-time: 0 d, 0 h, 5 min, 28.232 sec * ratio c/w: 11.554 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.212 sec * cpu-time: 0 d, 0 h, 0 min, 2.529 sec * ratio c/w: 11.918 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.755 sec * cpu-time: 0 d, 0 h, 1 min, 45.008 sec * ratio c/w: 11.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 18.779 sec * cpu-time: 0 d, 0 h, 3 min, 38.401 sec * ratio c/w: 11.630 speedup