----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:45:51.716 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 279 : : # atomic orbitals 278 : : # shells 158 : : # electrons 299 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -168.1432505 -0.168143E+03 0.394E-05 0.10 0.0 T 2 -168.1432505 0.276466E-08 0.126E-04 0.10 80.1 T 3 -168.1432505 -0.287932E-08 0.240E-05 0.10 418.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7579312 -20.6244 ... ... ... ... 144 2.0000 -0.3808168 -10.3626 145 2.0000 -0.3637175 -9.8973 146 2.0000 -0.3587918 -9.7632 147 2.0000 -0.3526854 -9.5971 148 2.0000 -0.3448976 -9.3851 149 1.9992 -0.3364728 -9.1559 150 0.8601 -0.3229406 -8.7877 (HOMO) 151 0.1159 -0.3192908 -8.6883 (LUMO) 152 0.0249 -0.3177364 -8.6460 153 -0.2747931 -7.4775 154 -0.2735437 -7.4435 155 -0.2678535 -7.2887 ... ... ... 278 1.7402945 47.3558 ------------------------------------------------------------- HL-Gap 0.0036498 Eh 0.0993 eV Fermi-level -0.3254702 Eh -8.8565 eV SCC (total) 0 d, 0 h, 0 min, 0.142 sec SCC setup ... 0 min, 0.004 sec ( 2.570%) Dispersion ... 0 min, 0.004 sec ( 2.487%) classical contributions ... 0 min, 0.000 sec ( 0.232%) integral evaluation ... 0 min, 0.016 sec ( 11.526%) iterations ... 0 min, 0.050 sec ( 35.115%) molecular gradient ... 0 min, 0.067 sec ( 46.887%) printout ... 0 min, 0.002 sec ( 1.156%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.152291635434 Eh :: :: total w/o Gsasa/hb -166.109822932953 Eh :: :: gradient norm 0.102979835900 Eh/a0 :: :: HOMO-LUMO gap 0.099316162572 eV :: ::.................................................:: :: SCC energy -168.143250513940 Eh :: :: -> isotropic ES 0.300234793123 Eh :: :: -> anisotropic ES 0.006591127008 Eh :: :: -> anisotropic XC 0.101183157801 Eh :: :: -> dispersion -0.162718833197 Eh :: :: -> Gsolv -0.080880415967 Eh :: :: -> Gelec -0.038411713486 Eh :: :: -> Gsasa -0.046992582353 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.978300084749 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 297 : : ANC micro-cycles 20 : : degrees of freedom 291 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0029484369172632E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010104 0.010174 0.010202 0.010283 0.010484 0.010622 0.010633 0.010758 0.010864 0.011084 0.011238 Highest eigenvalues 2.091538 2.128717 2.132675 2.147260 2.304380 2.313888 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.1432505 -0.168143E+03 0.233E-05 0.10 0.0 T 2 -168.1432505 0.259774E-10 0.511E-05 0.10 196.8 T 3 -168.1432505 -0.310365E-10 0.852E-06 0.10 1180.0 T SCC iter. ... 0 min, 0.044 sec gradient ... 0 min, 0.066 sec * total energy : -166.1522916 Eh change -0.3359446E-10 Eh gradient norm : 0.1029796 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3798683 α lambda -0.2410710E-01 maximum displ.: 0.0928901 α in ANC's #151, #13, #80, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.2519921 -0.168252E+03 0.304E-01 0.03 0.0 T 2 -168.2438163 0.817581E-02 0.449E-01 0.42 1.0 T 3 -168.2554646 -0.116482E-01 0.197E-01 0.21 1.0 T 4 -168.2584198 -0.295526E-02 0.107E-01 0.09 1.0 T 5 -168.2562998 0.212005E-02 0.129E-01 0.05 1.0 T 6 -168.2580695 -0.176973E-02 0.638E-02 0.12 1.0 T 7 -168.2581223 -0.527762E-04 0.528E-02 0.07 1.0 T 8 -168.2585860 -0.463745E-03 0.120E-02 0.09 1.0 T 9 -168.2585931 -0.705333E-05 0.992E-03 0.09 1.0 T 10 -168.2585888 0.429823E-05 0.854E-03 0.10 1.2 T 11 -168.2586014 -0.126534E-04 0.182E-03 0.09 5.5 T 12 -168.2586015 -0.303649E-07 0.107E-03 0.09 9.4 T 13 -168.2586015 -0.832495E-07 0.811E-04 0.09 12.4 T 14 -168.2586016 -0.279471E-07 0.495E-04 0.09 20.3 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.066 sec * total energy : -166.1687802 Eh change -0.1648853E-01 Eh gradient norm : 0.0443944 Eh/α predicted -0.1379575E-01 ( -16.33%) displ. norm : 0.4190704 α lambda -0.9623627E-02 maximum displ.: 0.1250400 α in ANC's #13, #101, #56, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.3158348 -0.168316E+03 0.408E-01 0.01 0.0 T 2 -168.3039920 0.118428E-01 0.723E-01 0.60 1.0 T 3 -168.3232299 -0.192380E-01 0.241E-01 0.33 1.0 T 4 -168.3275052 -0.427524E-02 0.142E-01 0.16 1.0 T 5 -168.3284775 -0.972288E-03 0.923E-02 0.06 1.0 T 6 -168.3286181 -0.140629E-03 0.796E-02 0.10 1.0 T 7 -168.3287020 -0.838876E-04 0.614E-02 0.06 1.0 T 8 -168.3293615 -0.659495E-03 0.129E-02 0.08 1.0 T 9 -168.3293627 -0.124444E-05 0.985E-03 0.08 1.0 T 10 -168.3293583 0.439355E-05 0.808E-03 0.09 1.2 T 11 -168.3293683 -0.996721E-05 0.184E-03 0.08 5.5 T 12 -168.3293683 -0.757760E-08 0.133E-03 0.08 7.5 T 13 -168.3293684 -0.533068E-07 0.728E-04 0.08 13.8 T 14 -168.3293683 0.814254E-07 0.866E-04 0.08 11.6 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.066 sec * total energy : -166.1732815 Eh change -0.4501319E-02 Eh gradient norm : 0.0263856 Eh/α predicted -0.5656866E-02 ( 25.67%) displ. norm : 0.3761227 α lambda -0.4337292E-02 maximum displ.: 0.1523087 α in ANC's #13, #57, #23, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.3365453 -0.168337E+03 0.188E-01 0.08 0.0 T 2 -168.3350532 0.149210E-02 0.288E-01 0.08 1.0 T 3 -168.3371056 -0.205247E-02 0.107E-01 0.08 1.0 T 4 -168.3370587 0.469704E-04 0.805E-02 0.09 1.0 T 5 -168.3363539 0.704754E-03 0.649E-02 0.06 1.0 T 6 -168.3369752 -0.621270E-03 0.336E-02 0.10 1.0 T 7 -168.3371591 -0.183904E-03 0.951E-03 0.08 1.1 T 8 -168.3371632 -0.411484E-05 0.486E-03 0.08 2.1 T 9 -168.3371641 -0.901133E-06 0.169E-03 0.08 6.0 T 10 -168.3371642 -0.481764E-07 0.140E-03 0.08 7.2 T 11 -168.3371642 -0.266368E-07 0.662E-04 0.08 15.2 T 12 -168.3371642 -0.542135E-07 0.262E-04 0.08 38.3 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.066 sec * total energy : -166.1748928 Eh change -0.1611275E-02 Eh gradient norm : 0.0256483 Eh/α predicted -0.2475463E-02 ( 53.63%) displ. norm : 0.2653559 α lambda -0.2101694E-02 maximum displ.: 0.1446985 α in ANC's #13, #10, #9, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.3222446 -0.168322E+03 0.809E-02 0.08 0.0 T 2 -168.3221228 0.121802E-03 0.117E-01 0.08 1.0 T 3 -168.3223078 -0.184998E-03 0.370E-02 0.08 1.0 T 4 -168.3222441 0.636587E-04 0.389E-02 0.09 1.0 T 5 -168.3220639 0.180250E-03 0.369E-02 0.07 1.0 T 6 -168.3222839 -0.220023E-03 0.139E-02 0.09 1.0 T 7 -168.3223166 -0.326783E-04 0.304E-03 0.08 3.3 T 8 -168.3223169 -0.353474E-06 0.231E-03 0.08 4.4 T 9 -168.3223173 -0.391280E-06 0.107E-03 0.08 9.4 T 10 -168.3223173 -0.115260E-07 0.397E-04 0.08 25.3 T 11 -168.3223173 -0.504679E-08 0.263E-04 0.08 38.2 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -166.1763892 Eh change -0.1496418E-02 Eh gradient norm : 0.0118880 Eh/α predicted -0.1124871E-02 ( -24.83%) displ. norm : 0.4394431 α lambda -0.1596336E-02 maximum displ.: 0.2631803 α in ANC's #13, #10, #9, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.3146483 -0.168315E+03 0.112E-01 0.08 0.0 T 2 -168.3139460 0.702306E-03 0.222E-01 0.08 1.0 T 3 -168.3148744 -0.928412E-03 0.454E-02 0.08 1.0 T 4 -168.3145742 0.300259E-03 0.569E-02 0.08 1.0 T 5 -168.3146434 -0.692295E-04 0.368E-02 0.09 1.0 T 6 -168.3146416 0.175152E-05 0.373E-02 0.06 1.0 T 7 -168.3148981 -0.256516E-03 0.619E-03 0.08 1.6 T 8 -168.3149015 -0.340163E-05 0.365E-03 0.08 2.8 T 9 -168.3149021 -0.557581E-06 0.172E-03 0.08 5.8 T 10 -168.3149021 -0.371813E-08 0.102E-03 0.08 9.9 T 11 -168.3149022 -0.513769E-07 0.541E-04 0.08 18.6 T 12 -168.3149022 -0.846057E-09 0.294E-04 0.08 34.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.066 sec * total energy : -166.1775282 Eh change -0.1138997E-02 Eh gradient norm : 0.0099807 Eh/α predicted -0.9523025E-03 ( -16.39%) displ. norm : 0.4732744 α lambda -0.1098103E-02 maximum displ.: 0.2804838 α in ANC's #13, #10, #9, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.3148682 -0.168315E+03 0.105E-01 0.09 0.0 T 2 -168.3116400 0.322823E-02 0.237E-01 0.04 1.0 T 3 -168.3136117 -0.197168E-02 0.100E-01 0.13 1.0 T 4 -168.3143478 -0.736131E-03 0.734E-02 0.06 1.0 T 5 -168.3148353 -0.487427E-03 0.535E-02 0.10 1.0 T 6 -168.3151498 -0.314512E-03 0.153E-02 0.09 1.0 T 7 -168.3151848 -0.349892E-04 0.714E-03 0.08 1.4 T 8 -168.3151912 -0.649404E-05 0.317E-03 0.08 3.2 T 9 -168.3151922 -0.935372E-06 0.115E-03 0.08 8.7 T 10 -168.3151922 0.459175E-08 0.114E-03 0.08 8.8 T 11 -168.3151922 -0.102382E-07 0.527E-04 0.08 19.1 T 12 -168.3151922 -0.195947E-07 0.276E-04 0.08 36.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.067 sec * total energy : -166.1784045 Eh change -0.8763118E-03 Eh gradient norm : 0.0109106 Eh/α predicted -0.6720346E-03 ( -23.31%) displ. norm : 0.5593384 α lambda -0.1185691E-02 maximum displ.: 0.3227202 α in ANC's #13, #10, #9, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.3194928 -0.168319E+03 0.974E-02 0.10 0.0 T 2 -168.3101395 0.935324E-02 0.256E-01 0.02 1.0 T 3 -168.3178097 -0.767017E-02 0.121E-01 0.15 1.0 T 4 -168.3197566 -0.194688E-02 0.441E-02 0.08 1.0 T 5 -168.3197113 0.453011E-04 0.447E-02 0.10 1.0 T 6 -168.3198558 -0.144493E-03 0.929E-03 0.09 1.1 T 7 -168.3198567 -0.946048E-06 0.359E-03 0.08 2.8 T 8 -168.3198567 0.464051E-07 0.357E-03 0.08 2.8 T 9 -168.3198580 -0.131567E-05 0.146E-03 0.09 6.9 T 10 -168.3198581 -0.752289E-07 0.953E-04 0.09 10.5 T 11 -168.3198581 -0.731619E-07 0.472E-04 0.08 21.3 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.066 sec * total energy : -166.1794019 Eh change -0.9974440E-03 Eh gradient norm : 0.0089803 Eh/α predicted -0.7783237E-03 ( -21.97%) displ. norm : 0.6871245 α lambda -0.1356347E-02 maximum displ.: 0.3731802 α in ANC's #13, #10, #8, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.3252665 -0.168325E+03 0.133E-01 0.12 0.0 T 2 -168.3020286 0.232379E-01 0.392E-01 0.04 1.0 T 3 -168.3231778 -0.211492E-01 0.154E-01 0.18 1.0 T 4 -168.3258898 -0.271204E-02 0.485E-02 0.10 1.0 T 5 -168.3258176 0.722488E-04 0.411E-02 0.10 1.0 T 6 -168.3259476 -0.129964E-03 0.169E-02 0.09 1.0 T 7 -168.3259516 -0.408086E-05 0.635E-03 0.09 1.6 T 8 -168.3259535 -0.183021E-05 0.552E-03 0.09 1.8 T 9 -168.3259557 -0.222032E-05 0.242E-03 0.10 4.1 T 10 -168.3259561 -0.444325E-06 0.133E-03 0.10 7.6 T 11 -168.3259563 -0.213580E-06 0.580E-04 0.09 17.3 T 12 -168.3259564 -0.126448E-07 0.231E-04 0.09 43.5 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.066 sec * total energy : -166.1805098 Eh change -0.1107848E-02 Eh gradient norm : 0.0117719 Eh/α predicted -0.9983670E-03 ( -9.88%) displ. norm : 0.7151410 α lambda -0.1551923E-02 maximum displ.: 0.3640726 α in ANC's #10, #13, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.3353080 -0.168335E+03 0.139E-01 0.13 0.0 T 2 -168.3263241 0.898387E-02 0.302E-01 0.06 1.0 T 3 -168.3335173 -0.719311E-02 0.129E-01 0.19 1.0 T 4 -168.3357194 -0.220215E-02 0.567E-02 0.11 1.0 T 5 -168.3357477 -0.282512E-04 0.443E-02 0.12 1.0 T 6 -168.3358138 -0.661119E-04 0.126E-02 0.11 1.0 T 7 -168.3358184 -0.461401E-05 0.850E-03 0.11 1.2 T 8 -168.3358221 -0.375559E-05 0.465E-03 0.11 2.2 T 9 -168.3358232 -0.103426E-05 0.198E-03 0.11 5.1 T 10 -168.3358230 0.138696E-06 0.187E-03 0.11 5.4 T 11 -168.3358232 -0.178218E-06 0.872E-04 0.11 11.5 T 12 -168.3358233 -0.996650E-07 0.342E-04 0.11 29.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.066 sec * total energy : -166.1814771 Eh change -0.9672929E-03 Eh gradient norm : 0.0181159 Eh/α predicted -0.1172820E-02 ( 21.25%) displ. norm : 0.6565439 α lambda -0.1483723E-02 maximum displ.: 0.3444998 α in ANC's #10, #13, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.3314012 -0.168331E+03 0.137E-01 0.12 0.0 T 2 -168.3296608 0.174032E-02 0.233E-01 0.10 1.0 T 3 -168.3312901 -0.162923E-02 0.843E-02 0.16 1.0 T 4 -168.3309005 0.389596E-03 0.884E-02 0.11 1.0 T 5 -168.3314357 -0.535203E-03 0.630E-02 0.16 1.0 T 6 -168.3318959 -0.460263E-03 0.106E-02 0.13 1.0 T 7 -168.3318960 -0.574556E-07 0.643E-03 0.13 1.6 T 8 -168.3318982 -0.220602E-05 0.357E-03 0.13 2.8 T 9 -168.3318985 -0.261859E-06 0.152E-03 0.13 6.6 T 10 -168.3318984 0.302265E-07 0.143E-03 0.13 7.0 T 11 -168.3318985 -0.707722E-07 0.485E-04 0.13 20.7 T 12 -168.3318985 -0.184246E-07 0.231E-04 0.13 43.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -166.1826694 Eh change -0.1192295E-02 Eh gradient norm : 0.0134720 Eh/α predicted -0.1061641E-02 ( -10.96%) displ. norm : 0.6270271 α lambda -0.1408115E-02 maximum displ.: 0.2995081 α in ANC's #10, #1, #13, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.3280651 -0.168328E+03 0.137E-01 0.12 0.0 T 2 -168.3271041 0.960998E-03 0.216E-01 0.19 1.0 T 3 -168.3283228 -0.121860E-02 0.591E-02 0.15 1.0 T 4 -168.3281058 0.216927E-03 0.584E-02 0.14 1.0 T 5 -168.3283690 -0.263204E-03 0.351E-02 0.13 1.0 T 6 -168.3284626 -0.935297E-04 0.214E-02 0.16 1.0 T 7 -168.3285179 -0.553549E-04 0.520E-03 0.15 1.9 T 8 -168.3285175 0.429202E-06 0.466E-03 0.15 2.2 T 9 -168.3285192 -0.169909E-05 0.241E-03 0.15 4.2 T 10 -168.3285193 -0.115643E-06 0.120E-03 0.15 8.3 T 11 -168.3285194 -0.900034E-07 0.524E-04 0.15 19.2 T 12 -168.3285194 -0.200899E-07 0.267E-04 0.15 37.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -166.1837393 Eh change -0.1069972E-02 Eh gradient norm : 0.0163799 Eh/α predicted -0.9808674E-03 ( -8.33%) displ. norm : 0.5408927 α lambda -0.1248622E-02 maximum displ.: 0.2188816 α in ANC's #10, #1, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.3235728 -0.168324E+03 0.128E-01 0.11 0.0 T 2 -168.3205905 0.298232E-02 0.223E-01 0.28 1.0 T 3 -168.3244567 -0.386619E-02 0.526E-02 0.17 1.0 T 4 -168.3243211 0.135541E-03 0.504E-02 0.12 1.0 T 5 -168.3245001 -0.178935E-03 0.286E-02 0.15 1.0 T 6 -168.3245335 -0.334097E-04 0.217E-02 0.13 1.0 T 7 -168.3246071 -0.736277E-04 0.528E-03 0.14 1.9 T 8 -168.3246094 -0.231774E-05 0.435E-03 0.14 2.3 T 9 -168.3246100 -0.571810E-06 0.223E-03 0.14 4.5 T 10 -168.3246101 -0.957994E-07 0.140E-03 0.14 7.2 T 11 -168.3246103 -0.209009E-06 0.477E-04 0.14 21.1 T 12 -168.3246103 -0.137013E-07 0.302E-04 0.14 33.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -166.1846750 Eh change -0.9356228E-03 Eh gradient norm : 0.0129393 Eh/α predicted -0.8069707E-03 ( -13.75%) displ. norm : 0.4732734 α lambda -0.9372114E-03 maximum displ.: 0.1902214 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.3226761 -0.168323E+03 0.120E-01 0.10 0.0 T 2 -168.3182278 0.444838E-02 0.247E-01 0.33 1.0 T 3 -168.3235781 -0.535039E-02 0.755E-02 0.18 1.0 T 4 -168.3241992 -0.621059E-03 0.383E-02 0.13 1.0 T 5 -168.3241926 0.660382E-05 0.215E-02 0.13 1.0 T 6 -168.3241630 0.296086E-04 0.199E-02 0.13 1.0 T 7 -168.3242122 -0.491659E-04 0.788E-03 0.13 1.3 T 8 -168.3242213 -0.912606E-05 0.364E-03 0.14 2.8 T 9 -168.3242229 -0.158745E-05 0.161E-03 0.13 6.3 T 10 -168.3242230 -0.135351E-06 0.118E-03 0.13 8.5 T 11 -168.3242230 -0.343915E-07 0.419E-04 0.13 24.0 T 12 -168.3242230 0.818150E-08 0.332E-04 0.13 30.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -166.1853952 Eh change -0.7202082E-03 Eh gradient norm : 0.0122874 Eh/α predicted -0.5735710E-03 ( -20.36%) displ. norm : 0.5467178 α lambda -0.9832878E-03 maximum displ.: 0.2144753 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.3204234 -0.168320E+03 0.160E-01 0.08 0.0 T 2 -168.3132967 0.712677E-02 0.315E-01 0.39 1.0 T 3 -168.3220083 -0.871167E-02 0.105E-01 0.20 1.0 T 4 -168.3233985 -0.139018E-02 0.454E-02 0.13 1.0 T 5 -168.3233315 0.669718E-04 0.352E-02 0.11 1.0 T 6 -168.3233220 0.949372E-05 0.306E-02 0.12 1.0 T 7 -168.3234031 -0.810439E-04 0.162E-02 0.12 1.0 T 8 -168.3234294 -0.263675E-04 0.594E-03 0.12 1.7 T 9 -168.3234313 -0.183956E-05 0.409E-03 0.13 2.5 T 10 -168.3234341 -0.277093E-05 0.142E-03 0.12 7.1 T 11 -168.3234342 -0.935676E-07 0.879E-04 0.12 11.4 T 12 -168.3234342 -0.767702E-08 0.656E-04 0.12 15.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.067 sec * total energy : -166.1861883 Eh change -0.7931628E-03 Eh gradient norm : 0.0162226 Eh/α predicted -0.6385967E-03 ( -19.49%) displ. norm : 0.6250011 α lambda -0.1341486E-02 maximum displ.: 0.2444495 α in ANC's #17, #3, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.3230214 -0.168323E+03 0.223E-01 0.07 0.0 T 2 -168.3106139 0.124075E-01 0.451E-01 0.51 1.0 T 3 -168.3249409 -0.143270E-01 0.197E-01 0.25 1.0 T 4 -168.3292412 -0.430028E-02 0.989E-02 0.15 1.0 T 5 -168.3293229 -0.816997E-04 0.705E-02 0.08 1.0 T 6 -168.3297754 -0.452516E-03 0.512E-02 0.12 1.0 T 7 -168.3298904 -0.114946E-03 0.365E-02 0.10 1.0 T 8 -168.3300918 -0.201416E-03 0.144E-02 0.11 1.0 T 9 -168.3301124 -0.206201E-04 0.666E-03 0.12 1.5 T 10 -168.3301150 -0.261815E-05 0.456E-03 0.12 2.2 T 11 -168.3301180 -0.296994E-05 0.112E-03 0.11 9.0 T 12 -168.3301177 0.291139E-06 0.154E-03 0.11 6.5 T 13 -168.3301181 -0.364958E-06 0.506E-04 0.11 19.9 T 14 -168.3301181 -0.171374E-07 0.191E-04 0.11 52.6 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.1871075 Eh change -0.9192052E-03 Eh gradient norm : 0.0183621 Eh/α predicted -0.9327553E-03 ( 1.47%) displ. norm : 0.6393229 α lambda -0.1341974E-02 maximum displ.: 0.2830902 α in ANC's #3, #8, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.3212108 -0.168321E+03 0.230E-01 0.05 0.0 T 2 -168.3071417 0.140691E-01 0.433E-01 0.45 1.0 T 3 -168.3243398 -0.171981E-01 0.176E-01 0.23 1.0 T 4 -168.3276687 -0.332888E-02 0.783E-02 0.13 1.0 T 5 -168.3271763 0.492361E-03 0.721E-02 0.08 1.0 T 6 -168.3277634 -0.587086E-03 0.434E-02 0.11 1.0 T 7 -168.3277893 -0.258815E-04 0.324E-02 0.09 1.0 T 8 -168.3279773 -0.187979E-03 0.922E-03 0.10 1.1 T 9 -168.3279772 0.502471E-07 0.532E-03 0.11 1.9 T 10 -168.3279785 -0.129821E-05 0.354E-03 0.11 2.8 T 11 -168.3279802 -0.162828E-05 0.923E-04 0.10 10.9 T 12 -168.3279801 0.836501E-07 0.112E-03 0.10 9.0 T 13 -168.3279801 -0.495457E-07 0.716E-04 0.10 14.0 T 14 -168.3279802 -0.744635E-07 0.234E-04 0.10 43.0 T SCC iter. ... 0 min, 0.191 sec gradient ... 0 min, 0.067 sec * total energy : -166.1879849 Eh change -0.8773800E-03 Eh gradient norm : 0.0170279 Eh/α predicted -0.9452446E-03 ( 7.73%) displ. norm : 0.4158819 α lambda -0.9636989E-03 maximum displ.: 0.1877301 α in ANC's #3, #8, #15, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.3277608 -0.168328E+03 0.154E-01 0.07 0.0 T 2 -168.3151900 0.125709E-01 0.349E-01 0.36 1.0 T 3 -168.3293183 -0.141283E-01 0.110E-01 0.15 1.0 T 4 -168.3306919 -0.137363E-02 0.493E-02 0.09 1.0 T 5 -168.3307095 -0.175474E-04 0.312E-02 0.10 1.0 T 6 -168.3302469 0.462598E-03 0.531E-02 0.08 1.0 T 7 -168.3307120 -0.465125E-03 0.190E-02 0.09 1.0 T 8 -168.3307637 -0.517063E-04 0.822E-03 0.09 1.2 T 9 -168.3307724 -0.866589E-05 0.302E-03 0.10 3.3 T 10 -168.3307733 -0.876918E-06 0.178E-03 0.10 5.6 T 11 -168.3307733 -0.360315E-07 0.151E-03 0.10 6.7 T 12 -168.3307732 0.770510E-07 0.137E-03 0.10 7.3 T 13 -168.3307734 -0.192740E-06 0.798E-04 0.10 12.6 T 14 -168.3307735 -0.106509E-06 0.187E-04 0.10 53.7 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.1887362 Eh change -0.7512370E-03 Eh gradient norm : 0.0134794 Eh/α predicted -0.5651905E-03 ( -24.77%) displ. norm : 0.4887933 α lambda -0.1023374E-02 maximum displ.: 0.2472302 α in ANC's #3, #8, #15, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.3273889 -0.168327E+03 0.149E-01 0.06 0.0 T 2 -168.3137087 0.136802E-01 0.344E-01 0.33 1.0 T 3 -168.3287768 -0.150682E-01 0.112E-01 0.15 1.0 T 4 -168.3301220 -0.134513E-02 0.518E-02 0.09 1.0 T 5 -168.3301953 -0.733872E-04 0.337E-02 0.10 1.0 T 6 -168.3298272 0.368097E-03 0.513E-02 0.07 1.0 T 7 -168.3302598 -0.432517E-03 0.156E-02 0.09 1.0 T 8 -168.3302918 -0.320723E-04 0.657E-03 0.09 1.5 T 9 -168.3302949 -0.309394E-05 0.300E-03 0.09 3.4 T 10 -168.3302953 -0.408055E-06 0.191E-03 0.09 5.3 T 11 -168.3302950 0.361700E-06 0.211E-03 0.09 4.8 T 12 -168.3302953 -0.340876E-06 0.157E-03 0.09 6.4 T 13 -168.3302955 -0.202389E-06 0.912E-04 0.09 11.0 T 14 -168.3302957 -0.139485E-06 0.178E-04 0.09 56.3 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.1895300 Eh change -0.7938263E-03 Eh gradient norm : 0.0096503 Eh/α predicted -0.6339398E-03 ( -20.14%) displ. norm : 0.5651103 α lambda -0.9077484E-03 maximum displ.: 0.2976330 α in ANC's #3, #8, #15, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.3236900 -0.168324E+03 0.172E-01 0.05 0.0 T 2 -168.3058354 0.178546E-01 0.377E-01 0.36 1.0 T 3 -168.3253371 -0.195017E-01 0.146E-01 0.16 1.0 T 4 -168.3276158 -0.227869E-02 0.679E-02 0.10 1.0 T 5 -168.3279173 -0.301460E-03 0.438E-02 0.08 1.0 T 6 -168.3279096 0.767058E-05 0.436E-02 0.07 1.0 T 7 -168.3281017 -0.192045E-03 0.201E-02 0.08 1.0 T 8 -168.3281387 -0.370543E-04 0.106E-02 0.08 1.0 T 9 -168.3281539 -0.151951E-04 0.511E-03 0.09 2.0 T 10 -168.3281568 -0.291384E-05 0.242E-03 0.09 4.2 T 11 -168.3281570 -0.169132E-06 0.191E-03 0.08 5.3 T 12 -168.3281567 0.282974E-06 0.215E-03 0.08 4.7 T 13 -168.3281575 -0.754110E-06 0.704E-04 0.08 14.3 T 14 -168.3281575 -0.529672E-07 0.262E-04 0.08 38.3 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.1902457 Eh change -0.7156970E-03 Eh gradient norm : 0.0115238 Eh/α predicted -0.5988210E-03 ( -16.33%) displ. norm : 0.5828814 α lambda -0.9472697E-03 maximum displ.: 0.3346079 α in ANC's #3, #8, #15, ... * RMSD in coord.: 0.7301577 α energy gain -0.3795404E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9346504522827440E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010088 0.010159 0.010287 0.010322 0.010512 0.010593 0.010685 0.010734 0.011086 0.011235 0.011525 Highest eigenvalues 2.181647 2.243822 2.245702 2.249837 2.367184 2.382067 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.3251705 -0.168325E+03 0.149E-01 0.05 0.0 T 2 -168.3082982 0.168723E-01 0.373E-01 0.30 1.0 T 3 -168.3259181 -0.176199E-01 0.127E-01 0.14 1.0 T 4 -168.3277395 -0.182143E-02 0.600E-02 0.07 1.0 T 5 -168.3278782 -0.138615E-03 0.454E-02 0.09 1.0 T 6 -168.3278228 0.553083E-04 0.438E-02 0.06 1.0 T 7 -168.3280748 -0.251939E-03 0.168E-02 0.07 1.0 T 8 -168.3281150 -0.402144E-04 0.692E-03 0.08 1.5 T 9 -168.3281195 -0.451500E-05 0.363E-03 0.08 2.8 T 10 -168.3281200 -0.499367E-06 0.205E-03 0.08 4.9 T 11 -168.3281199 0.124294E-06 0.193E-03 0.08 5.2 T 12 -168.3281202 -0.295060E-06 0.137E-03 0.08 7.3 T 13 -168.3281203 -0.109213E-06 0.998E-04 0.08 10.1 T 14 -168.3281205 -0.163019E-06 0.203E-04 0.08 49.6 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.1909878 Eh change -0.7420968E-03 Eh gradient norm : 0.0114288 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1415463 α lambda -0.4826807E-03 maximum displ.: 0.0562784 α in ANC's #3, #10, #13, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.3308471 -0.168331E+03 0.415E-02 0.08 0.0 T 2 -168.3307035 0.143576E-03 0.547E-02 0.07 1.0 T 3 -168.3304842 0.219305E-03 0.468E-02 0.10 1.0 T 4 -168.3306582 -0.173978E-03 0.368E-02 0.07 1.0 T 5 -168.3308231 -0.164940E-03 0.163E-02 0.08 1.0 T 6 -168.3308423 -0.191598E-04 0.110E-02 0.08 1.0 T 7 -168.3308622 -0.199453E-04 0.287E-03 0.08 3.5 T 8 -168.3308627 -0.452323E-06 0.121E-03 0.08 8.3 T 9 -168.3308627 -0.599372E-07 0.620E-04 0.08 16.2 T 10 -168.3308627 0.525517E-10 0.480E-04 0.08 20.9 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.1913470 Eh change -0.3592408E-03 Eh gradient norm : 0.0069747 Eh/α predicted -0.2461799E-03 ( -31.47%) displ. norm : 0.3990566 α lambda -0.9419200E-03 maximum displ.: 0.1670309 α in ANC's #3, #13, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.3331974 -0.168333E+03 0.114E-01 0.05 0.0 T 2 -168.3190785 0.141189E-01 0.304E-01 0.25 1.0 T 3 -168.3342853 -0.152068E-01 0.645E-02 0.09 1.0 T 4 -168.3336935 0.591740E-03 0.765E-02 0.05 1.0 T 5 -168.3341884 -0.494836E-03 0.568E-02 0.09 1.0 T 6 -168.3345793 -0.390939E-03 0.168E-02 0.07 1.0 T 7 -168.3346109 -0.316138E-04 0.711E-03 0.07 1.4 T 8 -168.3346173 -0.640335E-05 0.391E-03 0.08 2.6 T 9 -168.3346187 -0.143615E-05 0.228E-03 0.08 4.4 T 10 -168.3346189 -0.128449E-06 0.157E-03 0.08 6.4 T 11 -168.3346192 -0.356080E-06 0.310E-04 0.08 32.4 T 12 -168.3346192 -0.438098E-08 0.207E-04 0.08 48.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.067 sec * total energy : -166.1918070 Eh change -0.4599662E-03 Eh gradient norm : 0.0110919 Eh/α predicted -0.5459592E-03 ( 18.70%) displ. norm : 0.2504046 α lambda -0.4564872E-03 maximum displ.: 0.1225664 α in ANC's #3, #2, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.3328698 -0.168333E+03 0.428E-02 0.07 0.0 T 2 -168.3328373 0.325041E-04 0.461E-02 0.07 1.0 T 3 -168.3328026 0.347287E-04 0.283E-02 0.08 1.0 T 4 -168.3324079 0.394689E-03 0.520E-02 0.06 1.0 T 5 -168.3326780 -0.270145E-03 0.324E-02 0.08 1.0 T 6 -168.3328618 -0.183745E-03 0.133E-02 0.07 1.0 T 7 -168.3328852 -0.234149E-04 0.274E-03 0.07 3.7 T 8 -168.3328853 -0.664141E-07 0.111E-03 0.07 9.0 T 9 -168.3328853 -0.585752E-07 0.784E-04 0.07 12.8 T 10 -168.3328853 -0.372299E-08 0.462E-04 0.07 21.8 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.1921719 Eh change -0.3649105E-03 Eh gradient norm : 0.0104533 Eh/α predicted -0.2425560E-03 ( -33.53%) displ. norm : 0.4543865 α lambda -0.7097854E-03 maximum displ.: 0.2267958 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.3290608 -0.168329E+03 0.824E-02 0.06 0.0 T 2 -168.3221564 0.690446E-02 0.211E-01 0.15 1.0 T 3 -168.3281737 -0.601736E-02 0.870E-02 0.05 1.0 T 4 -168.3290201 -0.846347E-03 0.564E-02 0.09 1.0 T 5 -168.3288159 0.204204E-03 0.604E-02 0.06 1.0 T 6 -168.3293616 -0.545688E-03 0.221E-02 0.08 1.0 T 7 -168.3294206 -0.590276E-04 0.468E-03 0.07 2.1 T 8 -168.3294211 -0.540930E-06 0.196E-03 0.07 5.1 T 9 -168.3294212 -0.101914E-06 0.166E-03 0.07 6.0 T 10 -168.3294213 -0.906223E-07 0.830E-04 0.07 12.1 T 11 -168.3294214 -0.451186E-07 0.321E-04 0.07 31.3 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.067 sec * total energy : -166.1927489 Eh change -0.5769791E-03 Eh gradient norm : 0.0089218 Eh/α predicted -0.4281737E-03 ( -25.79%) displ. norm : 0.5851254 α lambda -0.7626199E-03 maximum displ.: 0.2988598 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.3244076 -0.168324E+03 0.130E-01 0.05 0.0 T 2 -168.3062483 0.181593E-01 0.342E-01 0.25 1.0 T 3 -168.3258104 -0.195621E-01 0.725E-02 0.07 1.0 T 4 -168.3254717 0.338694E-03 0.760E-02 0.06 1.0 T 5 -168.3251329 0.338798E-03 0.773E-02 0.09 1.0 T 6 -168.3258831 -0.750223E-03 0.377E-02 0.06 1.0 T 7 -168.3260927 -0.209563E-03 0.109E-02 0.06 1.0 T 8 -168.3261075 -0.148200E-04 0.399E-03 0.07 2.5 T 9 -168.3261069 0.549903E-06 0.317E-03 0.07 3.2 T 10 -168.3261085 -0.155700E-05 0.118E-03 0.07 8.5 T 11 -168.3261085 0.430907E-08 0.747E-04 0.07 13.5 T 12 -168.3261085 -0.356968E-08 0.599E-04 0.07 16.8 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -166.1933835 Eh change -0.6345774E-03 Eh gradient norm : 0.0093118 Eh/α predicted -0.5118676E-03 ( -19.34%) displ. norm : 0.6167057 α lambda -0.7910428E-03 maximum displ.: 0.3281395 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.3217466 -0.168322E+03 0.166E-01 0.04 0.0 T 2 -168.2961766 0.255700E-01 0.414E-01 0.31 1.0 T 3 -168.3241293 -0.279527E-01 0.107E-01 0.09 1.0 T 4 -168.3234202 0.709069E-03 0.105E-01 0.05 1.0 T 5 -168.3242307 -0.810466E-03 0.848E-02 0.08 1.0 T 6 -168.3244740 -0.243382E-03 0.607E-02 0.05 1.0 T 7 -168.3250878 -0.613709E-03 0.161E-02 0.06 1.0 T 8 -168.3251085 -0.207543E-04 0.802E-03 0.06 1.3 T 9 -168.3251165 -0.794948E-05 0.299E-03 0.06 3.4 T 10 -168.3251166 -0.120405E-06 0.229E-03 0.06 4.4 T 11 -168.3251162 0.423859E-06 0.259E-03 0.06 3.9 T 12 -168.3251170 -0.819851E-06 0.146E-03 0.06 6.9 T 13 -168.3251173 -0.340430E-06 0.516E-04 0.06 19.5 T 14 -168.3251173 -0.287285E-07 0.181E-04 0.06 55.7 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.1940529 Eh change -0.6694598E-03 Eh gradient norm : 0.0097211 Eh/α predicted -0.5459488E-03 ( -18.45%) displ. norm : 0.6389579 α lambda -0.8685599E-03 maximum displ.: 0.3528677 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.3220720 -0.168322E+03 0.201E-01 0.03 0.0 T 2 -168.2901271 0.319449E-01 0.474E-01 0.35 1.0 T 3 -168.3256349 -0.355077E-01 0.127E-01 0.09 1.0 T 4 -168.3242033 0.143156E-02 0.132E-01 0.04 1.0 T 5 -168.3257882 -0.158487E-02 0.979E-02 0.08 1.0 T 6 -168.3259152 -0.127004E-03 0.784E-02 0.04 1.0 T 7 -168.3269410 -0.102584E-02 0.226E-02 0.05 1.0 T 8 -168.3269936 -0.525849E-04 0.102E-02 0.06 1.0 T 9 -168.3270085 -0.149324E-04 0.320E-03 0.06 3.1 T 10 -168.3270075 0.985075E-06 0.314E-03 0.06 3.2 T 11 -168.3270076 -0.579274E-07 0.297E-03 0.06 3.4 T 12 -168.3270086 -0.967840E-06 0.185E-03 0.06 5.4 T 13 -168.3270091 -0.508730E-06 0.873E-04 0.06 11.5 T 14 -168.3270092 -0.101708E-06 0.245E-04 0.06 41.1 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.067 sec * total energy : -166.1947991 Eh change -0.7461859E-03 Eh gradient norm : 0.0099290 Eh/α predicted -0.6115836E-03 ( -18.04%) displ. norm : 0.6935423 α lambda -0.9491674E-03 maximum displ.: 0.3924775 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.3231273 -0.168323E+03 0.240E-01 0.02 0.0 T 2 -168.2851719 0.379554E-01 0.538E-01 0.36 1.0 T 3 -168.3276816 -0.425098E-01 0.134E-01 0.07 1.0 T 4 -168.3249933 0.268832E-02 0.158E-01 0.04 1.0 T 5 -168.3264798 -0.148648E-02 0.133E-01 0.09 1.0 T 6 -168.3280802 -0.160038E-02 0.777E-02 0.04 1.0 T 7 -168.3290155 -0.935366E-03 0.256E-02 0.05 1.0 T 8 -168.3290957 -0.801959E-04 0.918E-03 0.05 1.1 T 9 -168.3291052 -0.943438E-05 0.392E-03 0.05 2.6 T 10 -168.3291049 0.300943E-06 0.331E-03 0.05 3.0 T 11 -168.3291058 -0.927339E-06 0.225E-03 0.05 4.5 T 12 -168.3291062 -0.370729E-06 0.157E-03 0.05 6.4 T 13 -168.3291065 -0.344676E-06 0.800E-04 0.05 12.6 T 14 -168.3291066 -0.687134E-07 0.298E-04 0.05 33.7 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.067 sec * total energy : -166.1956353 Eh change -0.8362194E-03 Eh gradient norm : 0.0101838 Eh/α predicted -0.7028631E-03 ( -15.95%) displ. norm : 0.7368438 α lambda -0.1027319E-02 maximum displ.: 0.4317588 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.3258265 -0.168326E+03 0.281E-01 0.02 0.0 T 2 -168.2825390 0.432875E-01 0.610E-01 0.33 1.0 T 3 -168.3283990 -0.458600E-01 0.169E-01 0.04 1.0 T 4 -168.3281608 0.238128E-03 0.155E-01 0.04 1.0 T 5 -168.3259390 0.222184E-02 0.183E-01 0.10 1.0 T 6 -168.3312484 -0.530943E-02 0.611E-02 0.04 1.0 T 7 -168.3317524 -0.503924E-03 0.185E-02 0.04 1.0 T 8 -168.3317823 -0.299670E-04 0.636E-03 0.05 1.6 T 9 -168.3317821 0.264617E-06 0.451E-03 0.05 2.2 T 10 -168.3317839 -0.180301E-05 0.247E-03 0.05 4.1 T 11 -168.3317841 -0.210609E-06 0.168E-03 0.05 6.0 T 12 -168.3317843 -0.271624E-06 0.989E-04 0.05 10.2 T 13 -168.3317845 -0.109210E-06 0.521E-04 0.05 19.3 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -166.1965313 Eh change -0.8959358E-03 Eh gradient norm : 0.0100874 Eh/α predicted -0.7925458E-03 ( -11.54%) displ. norm : 0.8532357 α lambda -0.1092206E-02 maximum displ.: 0.5058688 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.3197243 -0.168320E+03 0.334E-01 0.02 0.0 T 2 -168.2737814 0.459428E-01 0.731E-01 0.27 1.0 T 3 -168.3194411 -0.456597E-01 0.199E-01 0.02 1.0 T 4 -168.3235942 -0.415302E-02 0.111E-01 0.04 1.0 T 5 -168.3159307 0.766350E-02 0.217E-01 0.10 1.0 T 6 -168.3230236 -0.709292E-02 0.998E-02 0.03 1.0 T 7 -168.3245496 -0.152597E-02 0.180E-02 0.04 1.0 T 8 -168.3245782 -0.286285E-04 0.725E-03 0.04 1.4 T 9 -168.3245801 -0.191058E-05 0.440E-03 0.04 2.3 T 10 -168.3245798 0.324972E-06 0.288E-03 0.04 3.5 T 11 -168.3245805 -0.693680E-06 0.144E-03 0.04 7.0 T 12 -168.3245806 -0.893107E-07 0.737E-04 0.04 13.6 T 13 -168.3245806 -0.473710E-07 0.415E-04 0.04 24.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.067 sec * total energy : -166.1974420 Eh change -0.9107841E-03 Eh gradient norm : 0.0136733 Eh/α predicted -0.9436736E-03 ( 3.61%) displ. norm : 0.6895647 α lambda -0.1431490E-02 maximum displ.: 0.4058671 α in ANC's #3, #11, #13, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.3265022 -0.168327E+03 0.376E-01 0.02 0.0 T 2 -168.2865258 0.399763E-01 0.771E-01 0.17 1.0 T 3 -168.3243588 -0.378330E-01 0.211E-01 0.03 1.0 T 4 -168.3209525 0.340636E-02 0.235E-01 0.05 1.0 T 5 -168.3248811 -0.392861E-02 0.189E-01 0.08 1.0 T 6 -168.3305661 -0.568496E-02 0.682E-02 0.04 1.0 T 7 -168.3303881 0.177977E-03 0.442E-02 0.04 1.0 T 8 -168.3306288 -0.240729E-03 0.170E-02 0.03 1.0 T 9 -168.3306664 -0.375463E-04 0.835E-03 0.04 1.2 T 10 -168.3306735 -0.717322E-05 0.397E-03 0.04 2.5 T 11 -168.3306734 0.119386E-06 0.335E-03 0.04 3.0 T 12 -168.3306748 -0.137455E-05 0.166E-03 0.04 6.1 T 13 -168.3306752 -0.390547E-06 0.420E-04 0.04 23.9 T 14 -168.3306751 0.260301E-07 0.513E-04 0.04 19.6 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.1984326 Eh change -0.9906059E-03 Eh gradient norm : 0.0182461 Eh/α predicted -0.1056083E-02 ( 6.61%) displ. norm : 0.7391944 α lambda -0.1386822E-02 maximum displ.: 0.4578015 α in ANC's #3, #2, #13, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.3211660 -0.168321E+03 0.405E-01 0.02 0.0 T 2 -168.2918401 0.293259E-01 0.834E-01 0.13 1.0 T 3 -168.3149169 -0.230769E-01 0.236E-01 0.04 1.0 T 4 -168.3055141 0.940281E-02 0.317E-01 0.12 1.0 T 5 -168.3232233 -0.177092E-01 0.973E-02 0.04 1.0 T 6 -168.3237315 -0.508240E-03 0.621E-02 0.03 1.0 T 7 -168.3238913 -0.159719E-03 0.234E-02 0.04 1.0 T 8 -168.3239363 -0.450357E-04 0.674E-03 0.03 1.5 T 9 -168.3239409 -0.462141E-05 0.403E-03 0.03 2.5 T 10 -168.3239410 -0.652878E-07 0.275E-03 0.03 3.7 T 11 -168.3239413 -0.357763E-06 0.110E-03 0.03 9.1 T 12 -168.3239414 -0.582632E-07 0.724E-04 0.03 13.9 T 13 -168.3239414 -0.702192E-08 0.455E-04 0.03 22.1 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -166.1998568 Eh change -0.1424200E-02 Eh gradient norm : 0.0224483 Eh/α predicted -0.1072304E-02 ( -24.71%) displ. norm : 0.6391160 α lambda -0.1783052E-02 maximum displ.: 0.3880368 α in ANC's #3, #13, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.3199886 -0.168320E+03 0.460E-01 0.02 0.0 T 2 -168.3010433 0.189453E-01 0.924E-01 0.11 1.0 T 3 -168.3024210 -0.137770E-02 0.333E-01 0.10 1.0 T 4 -168.3071291 -0.470805E-02 0.293E-01 0.11 1.0 T 5 -168.3202191 -0.130900E-01 0.135E-01 0.05 1.0 T 6 -168.3224647 -0.224565E-02 0.696E-02 0.02 1.0 T 7 -168.3228158 -0.351013E-03 0.219E-02 0.03 1.0 T 8 -168.3228266 -0.108119E-04 0.985E-03 0.03 1.0 T 9 -168.3228305 -0.391635E-05 0.640E-03 0.03 1.6 T 10 -168.3228319 -0.144303E-05 0.208E-03 0.03 4.8 T 11 -168.3228320 -0.918312E-07 0.968E-04 0.03 10.4 T 12 -168.3228321 -0.321989E-07 0.722E-04 0.03 13.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.067 sec * total energy : -166.2018608 Eh change -0.2003933E-02 Eh gradient norm : 0.0293340 Eh/α predicted -0.1255692E-02 ( -37.34%) displ. norm : 0.5747194 α lambda -0.2582592E-02 maximum displ.: 0.3330934 α in ANC's #3, #13, #11, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.3209494 -0.168321E+03 0.492E-01 0.02 0.0 T 2 -168.3034886 0.174609E-01 0.947E-01 0.11 1.0 T 3 -168.2960333 0.745527E-02 0.385E-01 0.14 1.0 T 4 -168.3111877 -0.151544E-01 0.263E-01 0.09 1.0 T 5 -168.3222524 -0.110647E-01 0.117E-01 0.04 1.0 T 6 -168.3230938 -0.841480E-03 0.525E-02 0.02 1.0 T 7 -168.3233540 -0.260132E-03 0.263E-02 0.03 1.0 T 8 -168.3234251 -0.711587E-04 0.948E-03 0.03 1.1 T 9 -168.3234286 -0.349523E-05 0.539E-03 0.03 1.9 T 10 -168.3234288 -0.190239E-06 0.193E-03 0.03 5.2 T 11 -168.3234287 0.114791E-06 0.143E-03 0.03 7.0 T 12 -168.3234288 -0.139429E-06 0.968E-04 0.03 10.4 T 13 -168.3234289 -0.807285E-07 0.452E-04 0.03 22.2 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -166.2044400 Eh change -0.2579248E-02 Eh gradient norm : 0.0357177 Eh/α predicted -0.1717815E-02 ( -33.40%) displ. norm : 0.7848558 α lambda -0.8495641E-02 maximum displ.: 0.2058519 α in ANC's #17, #15, #45, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.3331217 -0.168333E+03 0.108E+00 0.06 0.0 T 2 -168.2601581 0.729636E-01 0.248E+00 0.20 1.0 T 3 -168.3152490 -0.550909E-01 0.545E-01 0.17 1.0 T 4 -168.3160322 -0.783195E-03 0.487E-01 0.25 1.0 T 5 -168.2996128 0.164194E-01 0.110E+00 0.08 1.0 T 6 -168.3523306 -0.527178E-01 0.179E-01 0.01 1.0 T 7 -168.3519843 0.346287E-03 0.105E-01 0.01 1.0 T 8 -168.3522176 -0.233306E-03 0.790E-02 0.03 1.0 T 9 -168.3528236 -0.606040E-03 0.323E-02 0.01 1.0 T 10 -168.3527849 0.387170E-04 0.395E-02 0.01 1.0 T 11 -168.3528596 -0.746421E-04 0.157E-02 0.01 1.0 T 12 -168.3528776 -0.180117E-04 0.698E-03 0.01 1.4 T 13 -168.3528788 -0.124908E-05 0.431E-03 0.01 2.3 T 14 -168.3528807 -0.183635E-05 0.246E-03 0.01 4.1 T 15 -168.3528803 0.338133E-06 0.288E-03 0.01 3.5 T 16 -168.3528806 -0.301851E-06 0.219E-03 0.01 4.6 T 17 -168.3528808 -0.150461E-06 0.892E-04 0.01 11.3 T 18 -168.3528808 -0.273044E-07 0.298E-04 0.01 33.8 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.067 sec * total energy : -166.1989958 Eh change 0.5444195E-02 Eh gradient norm : 0.1019323 Eh/α predicted -0.6864494E-02 (-226.09%) displ. norm : 0.3047233 α lambda -0.2540884E-01 maximum displ.: 0.1057685 α in ANC's #45, #53, #48, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.3304463 -0.168330E+03 0.606E-01 0.04 0.0 T 2 -168.2968587 0.335875E-01 0.112E+00 0.17 1.0 T 3 -168.2998308 -0.297207E-02 0.437E-01 0.23 1.0 T 4 -168.3296989 -0.298681E-01 0.182E-01 0.05 1.0 T 5 -168.3273111 0.238781E-02 0.213E-01 0.06 1.0 T 6 -168.3338416 -0.653049E-02 0.104E-01 0.03 1.0 T 7 -168.3345875 -0.745947E-03 0.537E-02 0.02 1.0 T 8 -168.3348161 -0.228597E-03 0.246E-02 0.02 1.0 T 9 -168.3348970 -0.809330E-04 0.922E-03 0.02 1.1 T 10 -168.3348972 -0.205157E-06 0.620E-03 0.02 1.6 T 11 -168.3348965 0.718743E-06 0.472E-03 0.02 2.1 T 12 -168.3348999 -0.332228E-05 0.170E-03 0.02 5.9 T 13 -168.3348999 -0.588480E-07 0.952E-04 0.02 10.6 T 14 -168.3349000 -0.107365E-06 0.435E-04 0.02 23.1 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -166.2080289 Eh change -0.9033118E-02 Eh gradient norm : 0.0279889 Eh/α predicted -0.1388413E-01 ( 53.70%) displ. norm : 0.5499160 α lambda -0.3765187E-02 maximum displ.: 0.3039632 α in ANC's #3, #13, #11, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.3109916 -0.168311E+03 0.181E-01 0.01 0.0 T 2 -168.3032759 0.771575E-02 0.379E-01 0.05 1.0 T 3 -168.2973340 0.594189E-02 0.279E-01 0.09 1.0 T 4 -168.3059905 -0.865650E-02 0.187E-01 0.05 1.0 T 5 -168.3112745 -0.528403E-02 0.879E-02 0.02 1.0 T 6 -168.3116288 -0.354294E-03 0.254E-02 0.02 1.0 T 7 -168.3116469 -0.180680E-04 0.128E-02 0.02 1.0 T 8 -168.3116595 -0.125733E-04 0.688E-03 0.02 1.5 T 9 -168.3116617 -0.221890E-05 0.375E-03 0.02 2.7 T 10 -168.3116626 -0.884852E-06 0.198E-03 0.02 5.1 T 11 -168.3116626 -0.839298E-07 0.106E-03 0.02 9.4 T 12 -168.3116627 -0.639181E-07 0.514E-04 0.02 19.5 T 13 -168.3116627 -0.533106E-08 0.351E-04 0.02 28.6 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.067 sec * total energy : -166.2072623 Eh change 0.7666319E-03 Eh gradient norm : 0.0448745 Eh/α predicted -0.2451905E-02 (-419.83%) displ. norm : 0.2461748 α lambda -0.4927711E-02 maximum displ.: 0.0780292 α in ANC's #127, #19, #11, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.3197561 -0.168320E+03 0.144E-01 0.03 0.0 T 2 -168.3162596 0.349654E-02 0.232E-01 0.02 1.0 T 3 -168.3117764 0.448319E-02 0.227E-01 0.07 1.0 T 4 -168.3170938 -0.531740E-02 0.152E-01 0.04 1.0 T 5 -168.3204784 -0.338458E-02 0.785E-02 0.03 1.0 T 6 -168.3212729 -0.794479E-03 0.328E-02 0.02 1.0 T 7 -168.3212882 -0.152992E-04 0.157E-02 0.02 1.0 T 8 -168.3212959 -0.775909E-05 0.487E-03 0.02 2.1 T 9 -168.3212965 -0.588712E-06 0.476E-03 0.02 2.1 T 10 -168.3212971 -0.553704E-06 0.164E-03 0.02 6.1 T 11 -168.3212971 -0.314649E-07 0.747E-04 0.02 13.5 T 12 -168.3212971 -0.203722E-07 0.657E-04 0.02 15.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -166.2097309 Eh change -0.2468548E-02 Eh gradient norm : 0.0172837 Eh/α predicted -0.2613175E-02 ( 5.86%) displ. norm : 0.5447028 α lambda -0.2780250E-02 maximum displ.: 0.1926308 α in ANC's #17, #3, #16, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.3266657 -0.168327E+03 0.186E-01 0.02 0.0 T 2 -168.3164979 0.101678E-01 0.437E-01 0.06 1.0 T 3 -168.3115816 0.491628E-02 0.290E-01 0.10 1.0 T 4 -168.3237389 -0.121573E-01 0.160E-01 0.03 1.0 T 5 -168.3273280 -0.358913E-02 0.645E-02 0.02 1.0 T 6 -168.3273445 -0.165467E-04 0.353E-02 0.02 1.0 T 7 -168.3273537 -0.916687E-05 0.120E-02 0.02 1.0 T 8 -168.3273582 -0.445597E-05 0.707E-03 0.02 1.4 T 9 -168.3273615 -0.329420E-05 0.440E-03 0.02 2.3 T 10 -168.3273622 -0.714757E-06 0.360E-03 0.02 2.8 T 11 -168.3273625 -0.288580E-06 0.146E-03 0.02 6.9 T 12 -168.3273624 0.387917E-07 0.149E-03 0.02 6.7 T 13 -168.3273625 -0.993562E-07 0.466E-04 0.02 21.6 T 14 -168.3273625 -0.485329E-09 0.313E-04 0.02 32.1 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.067 sec * total energy : -166.2097307 Eh change 0.1434949E-06 Eh gradient norm : 0.0339692 Eh/α predicted -0.1802579E-02 (*******%) displ. norm : 0.1942594 α lambda -0.2411741E-02 maximum displ.: 0.0733170 α in ANC's #20, #7, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.3286626 -0.168329E+03 0.756E-02 0.03 0.0 T 2 -168.3121092 0.165534E-01 0.325E-01 0.09 1.0 T 3 -168.3268448 -0.147355E-01 0.118E-01 0.04 1.0 T 4 -168.3285102 -0.166545E-02 0.785E-02 0.02 1.0 T 5 -168.3290633 -0.553070E-03 0.308E-02 0.02 1.0 T 6 -168.3290716 -0.832593E-05 0.156E-02 0.02 1.0 T 7 -168.3290750 -0.342757E-05 0.830E-03 0.02 1.2 T 8 -168.3290766 -0.153781E-05 0.297E-03 0.02 3.4 T 9 -168.3290771 -0.505134E-06 0.133E-03 0.02 7.6 T 10 -168.3290771 -0.643614E-07 0.105E-03 0.02 9.6 T 11 -168.3290771 -0.475131E-08 0.359E-04 0.02 28.0 T 12 -168.3290771 -0.257887E-08 0.390E-04 0.02 25.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -166.2112955 Eh change -0.1564827E-02 Eh gradient norm : 0.0093118 Eh/α predicted -0.1251377E-02 ( -20.03%) displ. norm : 0.3751971 α lambda -0.1084457E-02 maximum displ.: 0.1904214 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.3234662 -0.168323E+03 0.105E-01 0.03 0.0 T 2 -168.2979974 0.254688E-01 0.475E-01 0.13 1.0 T 3 -168.3207218 -0.227245E-01 0.169E-01 0.04 1.0 T 4 -168.3236471 -0.292524E-02 0.722E-02 0.01 1.0 T 5 -168.3241055 -0.458452E-03 0.593E-02 0.02 1.0 T 6 -168.3242623 -0.156723E-03 0.182E-02 0.02 1.0 T 7 -168.3242741 -0.118428E-04 0.106E-02 0.02 1.0 T 8 -168.3242810 -0.691158E-05 0.244E-03 0.02 4.1 T 9 -168.3242809 0.885127E-07 0.220E-03 0.02 4.6 T 10 -168.3242811 -0.167923E-06 0.124E-03 0.02 8.1 T 11 -168.3242811 -0.163501E-07 0.789E-04 0.02 12.7 T 12 -168.3242811 -0.342145E-07 0.341E-04 0.02 29.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -166.2121194 Eh change -0.8238758E-03 Eh gradient norm : 0.0103008 Eh/α predicted -0.6185657E-03 ( -24.92%) displ. norm : 0.5962627 α lambda -0.1222730E-02 maximum displ.: 0.2457621 α in ANC's #7, #3, #1, ... * RMSD in coord.: 0.8423210 α energy gain -0.2187374E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9570542102177043E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010096 0.010237 0.010404 0.010494 0.010507 0.010695 0.010867 0.010931 0.011196 0.011401 0.011644 Highest eigenvalues 2.167772 2.243893 2.248778 2.249221 2.332315 2.349407 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.3229415 -0.168323E+03 0.191E-01 0.04 0.0 T 2 -168.2840565 0.388850E-01 0.740E-01 0.21 1.0 T 3 -168.3214068 -0.373503E-01 0.219E-01 0.04 1.0 T 4 -168.3210480 0.358832E-03 0.174E-01 0.03 1.0 T 5 -168.3238086 -0.276060E-02 0.172E-01 0.03 1.0 T 6 -168.3247623 -0.953773E-03 0.111E-01 0.01 1.0 T 7 -168.3251201 -0.357725E-03 0.330E-02 0.02 1.0 T 8 -168.3251568 -0.367501E-04 0.903E-03 0.02 1.1 T 9 -168.3251568 0.107769E-07 0.133E-02 0.02 1.0 T 10 -168.3251640 -0.719830E-05 0.193E-03 0.02 5.2 T 11 -168.3251640 0.757947E-08 0.111E-03 0.02 9.1 T 12 -168.3251639 0.465131E-07 0.985E-04 0.02 10.2 T 13 -168.3251640 -0.240954E-07 0.107E-03 0.02 9.4 T 14 -168.3251640 -0.583289E-07 0.417E-04 0.02 24.1 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.2131150 Eh change -0.9955954E-03 Eh gradient norm : 0.0136566 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1645298 α lambda -0.6207764E-03 maximum displ.: 0.1013579 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.3273769 -0.168327E+03 0.369E-02 0.02 0.0 T 2 -168.3269621 0.414845E-03 0.110E-01 0.02 1.0 T 3 -168.3271279 -0.165853E-03 0.432E-02 0.01 1.0 T 4 -168.3265273 0.600623E-03 0.683E-02 0.03 1.0 T 5 -168.3273854 -0.858073E-03 0.208E-02 0.01 1.0 T 6 -168.3273996 -0.142259E-04 0.125E-02 0.02 1.0 T 7 -168.3274039 -0.434785E-05 0.433E-03 0.02 2.3 T 8 -168.3274043 -0.374189E-06 0.113E-03 0.02 8.9 T 9 -168.3274044 -0.455356E-07 0.654E-04 0.02 15.4 T 10 -168.3274044 -0.527479E-08 0.487E-04 0.02 20.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.2136305 Eh change -0.5154917E-03 Eh gradient norm : 0.0069645 Eh/α predicted -0.3187924E-03 ( -38.16%) displ. norm : 0.4437278 α lambda -0.1093522E-02 maximum displ.: 0.2582624 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -168.3297602 -0.168330E+03 0.883E-02 0.02 0.0 T 2 -168.3192261 0.105341E-01 0.267E-01 0.05 1.0 T 3 -168.3245697 -0.534365E-02 0.173E-01 0.07 1.0 T 4 -168.3296129 -0.504312E-02 0.104E-01 0.01 1.0 T 5 -168.3298874 -0.274564E-03 0.653E-02 0.02 1.0 T 6 -168.3300265 -0.139083E-03 0.285E-02 0.02 1.0 T 7 -168.3300460 -0.195349E-04 0.943E-03 0.02 1.1 T 8 -168.3300477 -0.167283E-05 0.243E-03 0.02 4.1 T 9 -168.3300478 -0.492523E-07 0.171E-03 0.02 5.9 T 10 -168.3300478 -0.368651E-07 0.120E-03 0.02 8.4 T 11 -168.3300478 -0.521666E-08 0.102E-03 0.02 9.8 T 12 -168.3300478 -0.345088E-07 0.449E-04 0.02 22.4 T 13 -168.3300479 -0.479949E-08 0.224E-04 0.02 44.8 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.067 sec * total energy : -166.2145105 Eh change -0.8799465E-03 Eh gradient norm : 0.0085052 Eh/α predicted -0.6544144E-03 ( -25.63%) displ. norm : 0.6071637 α lambda -0.1157544E-02 maximum displ.: 0.3420137 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -168.3286538 -0.168329E+03 0.131E-01 0.04 0.0 T 2 -168.2982644 0.303894E-01 0.427E-01 0.13 1.0 T 3 -168.3272939 -0.290295E-01 0.173E-01 0.05 1.0 T 4 -168.3294369 -0.214295E-02 0.992E-02 0.03 1.0 T 5 -168.3285001 0.936764E-03 0.101E-01 0.01 1.0 T 6 -168.3296756 -0.117550E-02 0.612E-02 0.03 1.0 T 7 -168.3299401 -0.264515E-03 0.193E-02 0.02 1.0 T 8 -168.3299565 -0.163860E-04 0.798E-03 0.02 1.3 T 9 -168.3299668 -0.102585E-04 0.317E-03 0.02 3.2 T 10 -168.3299665 0.275627E-06 0.221E-03 0.02 4.6 T 11 -168.3299669 -0.407905E-06 0.121E-03 0.02 8.3 T 12 -168.3299669 0.116144E-07 0.102E-03 0.02 9.8 T 13 -168.3299670 -0.115262E-06 0.452E-04 0.02 22.2 T 14 -168.3299670 -0.278229E-07 0.192E-04 0.02 52.4 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.2155772 Eh change -0.1066771E-02 Eh gradient norm : 0.0136420 Eh/α predicted -0.7921346E-03 ( -25.74%) displ. norm : 0.7993404 α lambda -0.1622771E-02 maximum displ.: 0.4367741 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -168.3225664 -0.168323E+03 0.195E-01 0.06 0.0 T 2 -168.2809873 0.415790E-01 0.524E-01 0.22 1.0 T 3 -168.3243671 -0.433798E-01 0.220E-01 0.04 1.0 T 4 -168.3257013 -0.133415E-02 0.116E-01 0.03 1.0 T 5 -168.3234394 0.226189E-02 0.131E-01 0.02 1.0 T 6 -168.3241007 -0.661343E-03 0.120E-01 0.05 1.0 T 7 -168.3258849 -0.178415E-02 0.510E-02 0.03 1.0 T 8 -168.3262002 -0.315365E-03 0.185E-02 0.03 1.0 T 9 -168.3262618 -0.615823E-04 0.421E-03 0.02 2.4 T 10 -168.3262609 0.918703E-06 0.343E-03 0.02 2.9 T 11 -168.3262623 -0.140702E-05 0.149E-03 0.02 6.7 T 12 -168.3262618 0.460359E-06 0.184E-03 0.02 5.5 T 13 -168.3262624 -0.594587E-06 0.350E-04 0.02 28.7 T 14 -168.3262624 0.181213E-07 0.421E-04 0.02 23.9 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.2171099 Eh change -0.1532694E-02 Eh gradient norm : 0.0160013 Eh/α predicted -0.1329817E-02 ( -13.24%) displ. norm : 0.8384270 α lambda -0.1881418E-02 maximum displ.: 0.4547152 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -168.3174601 -0.168317E+03 0.211E-01 0.06 0.0 T 2 -168.2713925 0.460676E-01 0.555E-01 0.26 1.0 T 3 -168.3202739 -0.488813E-01 0.133E-01 0.05 1.0 T 4 -168.3205449 -0.271053E-03 0.108E-01 0.01 1.0 T 5 -168.3199182 0.626706E-03 0.112E-01 0.05 1.0 T 6 -168.3211593 -0.124106E-02 0.709E-02 0.02 1.0 T 7 -168.3212735 -0.114248E-03 0.464E-02 0.04 1.0 T 8 -168.3216124 -0.338913E-03 0.105E-02 0.03 1.0 T 9 -168.3216281 -0.156226E-04 0.463E-03 0.02 2.2 T 10 -168.3216281 -0.143397E-07 0.376E-03 0.02 2.7 T 11 -168.3216302 -0.212233E-05 0.108E-03 0.03 9.3 T 12 -168.3216296 0.547741E-06 0.175E-03 0.03 5.7 T 13 -168.3216302 -0.563794E-06 0.282E-04 0.03 35.6 T 14 -168.3216302 0.770751E-08 0.303E-04 0.03 33.2 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.2187155 Eh change -0.1605572E-02 Eh gradient norm : 0.0232235 Eh/α predicted -0.1601993E-02 ( -0.22%) displ. norm : 0.6551285 α lambda -0.1780374E-02 maximum displ.: 0.3606209 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -168.3236606 -0.168324E+03 0.149E-01 0.04 0.0 T 2 -168.2902159 0.334447E-01 0.458E-01 0.13 1.0 T 3 -168.3128154 -0.225995E-01 0.258E-01 0.12 1.0 T 4 -168.3246113 -0.117959E-01 0.885E-02 0.03 1.0 T 5 -168.3244409 0.170405E-03 0.585E-02 0.04 1.0 T 6 -168.3246877 -0.246871E-03 0.251E-02 0.03 1.0 T 7 -168.3246938 -0.606299E-05 0.115E-02 0.03 1.0 T 8 -168.3247023 -0.851799E-05 0.453E-03 0.03 2.2 T 9 -168.3247028 -0.441085E-06 0.170E-03 0.03 5.9 T 10 -168.3247028 -0.489106E-08 0.125E-03 0.03 8.0 T 11 -168.3247029 -0.103828E-06 0.682E-04 0.03 14.7 T 12 -168.3247029 -0.647813E-08 0.332E-04 0.03 30.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.067 sec * total energy : -166.2200103 Eh change -0.1294840E-02 Eh gradient norm : 0.0230796 Eh/α predicted -0.1272250E-02 ( -1.74%) displ. norm : 0.4478404 α lambda -0.1317644E-02 maximum displ.: 0.2467814 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -168.3305367 -0.168331E+03 0.120E-01 0.02 0.0 T 2 -168.3105329 0.200038E-01 0.384E-01 0.22 1.0 T 3 -168.3308443 -0.203114E-01 0.859E-02 0.02 1.0 T 4 -168.3278186 0.302572E-02 0.146E-01 0.07 1.0 T 5 -168.3316049 -0.378630E-02 0.406E-02 0.03 1.0 T 6 -168.3313293 0.275608E-03 0.437E-02 0.02 1.0 T 7 -168.3314858 -0.156495E-03 0.286E-02 0.03 1.0 T 8 -168.3316405 -0.154749E-03 0.623E-03 0.03 1.6 T 9 -168.3316454 -0.484991E-05 0.288E-03 0.03 3.5 T 10 -168.3316458 -0.412628E-06 0.218E-03 0.03 4.6 T 11 -168.3316466 -0.798102E-06 0.855E-04 0.03 11.8 T 12 -168.3316466 -0.284127E-07 0.433E-04 0.03 23.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.067 sec * total energy : -166.2210045 Eh change -0.9942039E-03 Eh gradient norm : 0.0151689 Eh/α predicted -0.7909595E-03 ( -20.44%) displ. norm : 0.6580891 α lambda -0.1502150E-02 maximum displ.: 0.3625149 α in ANC's #3, #5, #7, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -168.3267956 -0.168327E+03 0.157E-01 0.05 0.0 T 2 -168.3003613 0.264343E-01 0.457E-01 0.10 1.0 T 3 -168.3135319 -0.131705E-01 0.281E-01 0.15 1.0 T 4 -168.3274689 -0.139371E-01 0.683E-02 0.04 1.0 T 5 -168.3273648 0.104096E-03 0.534E-02 0.04 1.0 T 6 -168.3274925 -0.127672E-03 0.175E-02 0.03 1.0 T 7 -168.3275085 -0.160310E-04 0.751E-03 0.03 1.3 T 8 -168.3275141 -0.554196E-05 0.362E-03 0.03 2.8 T 9 -168.3275138 0.267852E-06 0.218E-03 0.04 4.6 T 10 -168.3275141 -0.312160E-06 0.116E-03 0.04 8.7 T 11 -168.3275142 -0.105870E-06 0.644E-04 0.04 15.6 T 12 -168.3275143 -0.151414E-07 0.360E-04 0.04 27.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -166.2219623 Eh change -0.9577141E-03 Eh gradient norm : 0.0168045 Eh/α predicted -0.1076352E-02 ( 12.39%) displ. norm : 0.4287895 α lambda -0.1601253E-02 maximum displ.: 0.1444523 α in ANC's #7, #3, #27, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -168.3296260 -0.168330E+03 0.227E-01 0.04 0.0 T 2 -168.3005218 0.291042E-01 0.523E-01 0.52 1.0 T 3 -168.3221011 -0.215793E-01 0.303E-01 0.18 1.0 T 4 -168.3325284 -0.104273E-01 0.188E-01 0.09 1.0 T 5 -168.3381520 -0.562358E-02 0.390E-02 0.03 1.0 T 6 -168.3375440 0.607968E-03 0.707E-02 0.03 1.0 T 7 -168.3374558 0.882240E-04 0.648E-02 0.03 1.0 T 8 -168.3382265 -0.770734E-03 0.106E-02 0.04 1.0 T 9 -168.3382413 -0.148413E-04 0.397E-03 0.03 2.5 T 10 -168.3382368 0.457039E-05 0.569E-03 0.03 1.8 T 11 -168.3382418 -0.506819E-05 0.178E-03 0.03 5.7 T 12 -168.3382422 -0.346268E-06 0.575E-04 0.03 17.5 T 13 -168.3382419 0.251558E-06 0.118E-03 0.03 8.5 T 14 -168.3382422 -0.252542E-06 0.304E-04 0.03 33.1 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.067 sec * total energy : -166.2225922 Eh change -0.6299396E-03 Eh gradient norm : 0.0187784 Eh/α predicted -0.9478303E-03 ( 50.46%) displ. norm : 0.2882548 α lambda -0.7814711E-03 maximum displ.: 0.1614471 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -168.3356236 -0.168336E+03 0.588E-02 0.04 0.0 T 2 -168.3238911 0.117325E-01 0.251E-01 0.05 1.0 T 3 -168.3347261 -0.108350E-01 0.849E-02 0.05 1.0 T 4 -168.3356689 -0.942800E-03 0.490E-02 0.03 1.0 T 5 -168.3357294 -0.604601E-04 0.282E-02 0.03 1.0 T 6 -168.3357904 -0.610621E-04 0.681E-03 0.04 1.5 T 7 -168.3357913 -0.851079E-06 0.258E-03 0.04 3.9 T 8 -168.3357917 -0.381149E-06 0.218E-03 0.03 4.6 T 9 -168.3357917 -0.340108E-07 0.845E-04 0.03 11.9 T 10 -168.3357917 -0.155565E-07 0.483E-04 0.04 20.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -166.2231450 Eh change -0.5528102E-03 Eh gradient norm : 0.0105475 Eh/α predicted -0.4232030E-03 ( -23.45%) displ. norm : 0.4076716 α lambda -0.7125366E-03 maximum displ.: 0.2152110 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -168.3290846 -0.168329E+03 0.778E-02 0.04 0.0 T 2 -168.3156942 0.133904E-01 0.273E-01 0.06 1.0 T 3 -168.3270594 -0.113651E-01 0.118E-01 0.06 1.0 T 4 -168.3289081 -0.184879E-02 0.723E-02 0.03 1.0 T 5 -168.3291474 -0.239255E-03 0.430E-02 0.03 1.0 T 6 -168.3292785 -0.131078E-03 0.129E-02 0.04 1.0 T 7 -168.3292824 -0.395118E-05 0.423E-03 0.04 2.4 T 8 -168.3292830 -0.581984E-06 0.229E-03 0.04 4.4 T 9 -168.3292830 0.378381E-08 0.114E-03 0.04 8.8 T 10 -168.3292830 -0.281202E-07 0.672E-04 0.04 15.0 T 11 -168.3292830 -0.806526E-08 0.338E-04 0.04 29.8 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.067 sec * total energy : -166.2234859 Eh change -0.3408585E-03 Eh gradient norm : 0.0113372 Eh/α predicted -0.4154834E-03 ( 21.89%) displ. norm : 0.2939511 α lambda -0.7042545E-03 maximum displ.: 0.0997123 α in ANC's #7, #24, #1, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -168.3345665 -0.168335E+03 0.774E-02 0.03 0.0 T 2 -168.3290623 0.550420E-02 0.195E-01 0.08 1.0 T 3 -168.3249408 0.412147E-02 0.226E-01 0.05 1.0 T 4 -168.3346535 -0.971269E-02 0.508E-02 0.03 1.0 T 5 -168.3346998 -0.462711E-04 0.409E-02 0.03 1.0 T 6 -168.3347512 -0.514250E-04 0.246E-02 0.03 1.0 T 7 -168.3347957 -0.445176E-04 0.711E-03 0.03 1.4 T 8 -168.3347963 -0.533537E-06 0.461E-03 0.03 2.2 T 9 -168.3347970 -0.750803E-06 0.123E-03 0.03 8.2 T 10 -168.3347970 -0.177280E-07 0.846E-04 0.03 11.9 T 11 -168.3347971 -0.282133E-07 0.528E-04 0.03 19.0 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.067 sec * total energy : -166.2236964 Eh change -0.2105867E-03 Eh gradient norm : 0.0122327 Eh/α predicted -0.3825597E-03 ( 81.66%) displ. norm : 0.2387119 α lambda -0.4317407E-03 maximum displ.: 0.1292508 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -168.3322442 -0.168332E+03 0.746E-02 0.03 0.0 T 2 -168.3145744 0.176698E-01 0.342E-01 0.17 1.0 T 3 -168.3328581 -0.182838E-01 0.415E-02 0.04 1.0 T 4 -168.3320474 0.810730E-03 0.699E-02 0.05 1.0 T 5 -168.3327858 -0.738369E-03 0.286E-02 0.03 1.0 T 6 -168.3328607 -0.749267E-04 0.190E-02 0.03 1.0 T 7 -168.3328703 -0.957658E-05 0.965E-03 0.03 1.0 T 8 -168.3328845 -0.141916E-04 0.251E-03 0.03 4.0 T 9 -168.3328846 -0.120158E-06 0.105E-03 0.03 9.6 T 10 -168.3328847 -0.109775E-06 0.513E-04 0.03 19.6 T 11 -168.3328847 0.173566E-07 0.461E-04 0.03 21.8 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.067 sec * total energy : -166.2239806 Eh change -0.2841346E-03 Eh gradient norm : 0.0072343 Eh/α predicted -0.2281750E-03 ( -19.69%) displ. norm : 0.2757487 α lambda -0.3281716E-03 maximum displ.: 0.1371124 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -168.3348129 -0.168335E+03 0.604E-02 0.03 0.0 T 2 -168.3340560 0.756902E-03 0.138E-01 0.05 1.0 T 3 -168.3328002 0.125576E-02 0.105E-01 0.03 1.0 T 4 -168.3338794 -0.107920E-02 0.731E-02 0.05 1.0 T 5 -168.3348269 -0.947484E-03 0.266E-02 0.03 1.0 T 6 -168.3348515 -0.245287E-04 0.124E-02 0.04 1.0 T 7 -168.3348550 -0.356461E-05 0.318E-03 0.03 3.2 T 8 -168.3348551 -0.935346E-07 0.157E-03 0.03 6.4 T 9 -168.3348551 -0.261757E-07 0.756E-04 0.03 13.3 T 10 -168.3348552 -0.121401E-07 0.495E-04 0.03 20.3 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.2241952 Eh change -0.2146309E-03 Eh gradient norm : 0.0075543 Eh/α predicted -0.1765622E-03 ( -17.74%) displ. norm : 0.3402930 α lambda -0.2823142E-03 maximum displ.: 0.1607003 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -168.3353915 -0.168335E+03 0.600E-02 0.04 0.0 T 2 -168.3350972 0.294355E-03 0.953E-02 0.03 1.0 T 3 -168.3341926 0.904605E-03 0.822E-02 0.05 1.0 T 4 -168.3328150 0.137758E-02 0.122E-01 0.03 1.0 T 5 -168.3354060 -0.259095E-02 0.288E-02 0.04 1.0 T 6 -168.3354097 -0.377890E-05 0.106E-02 0.04 1.0 T 7 -168.3354130 -0.324529E-05 0.290E-03 0.04 3.5 T 8 -168.3354132 -0.260283E-06 0.110E-03 0.03 9.1 T 9 -168.3354132 -0.565103E-08 0.596E-04 0.03 16.9 T 10 -168.3354132 -0.875360E-09 0.558E-04 0.03 18.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.2244147 Eh change -0.2195391E-03 Eh gradient norm : 0.0084868 Eh/α predicted -0.1575030E-03 ( -28.26%) displ. norm : 0.3981587 α lambda -0.3119191E-03 maximum displ.: 0.1752263 α in ANC's #7, #3, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -168.3363860 -0.168336E+03 0.738E-02 0.04 0.0 T 2 -168.3165207 0.198653E-01 0.321E-01 0.08 1.0 T 3 -168.3360541 -0.195334E-01 0.769E-02 0.05 1.0 T 4 -168.3365141 -0.459943E-03 0.721E-02 0.03 1.0 T 5 -168.3366290 -0.114971E-03 0.303E-02 0.03 1.0 T 6 -168.3366681 -0.390359E-04 0.814E-03 0.03 1.2 T 7 -168.3366695 -0.144717E-05 0.333E-03 0.04 3.0 T 8 -168.3366696 -0.134027E-06 0.176E-03 0.04 5.7 T 9 -168.3366697 -0.373196E-07 0.841E-04 0.04 12.0 T 10 -168.3366697 -0.374274E-08 0.613E-04 0.04 16.4 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.2246409 Eh change -0.2261881E-03 Eh gradient norm : 0.0056583 Eh/α predicted -0.1806829E-03 ( -20.12%) displ. norm : 0.3927267 α lambda -0.2047118E-03 maximum displ.: 0.1814980 α in ANC's #3, #7, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -168.3353845 -0.168335E+03 0.716E-02 0.04 0.0 T 2 -168.3186197 0.167648E-01 0.300E-01 0.07 1.0 T 3 -168.3344674 -0.158477E-01 0.970E-02 0.05 1.0 T 4 -168.3355011 -0.103371E-02 0.615E-02 0.03 1.0 T 5 -168.3355645 -0.633724E-04 0.320E-02 0.03 1.0 T 6 -168.3356211 -0.566441E-04 0.112E-02 0.04 1.0 T 7 -168.3356258 -0.467639E-05 0.345E-03 0.04 2.9 T 8 -168.3356259 -0.910652E-07 0.160E-03 0.04 6.3 T 9 -168.3356259 -0.522345E-07 0.136E-03 0.04 7.4 T 10 -168.3356260 -0.457919E-07 0.564E-04 0.04 17.8 T 11 -168.3356260 -0.116395E-07 0.305E-04 0.04 33.0 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.067 sec * total energy : -166.2247984 Eh change -0.1574381E-03 Eh gradient norm : 0.0049605 Eh/α predicted -0.1181452E-03 ( -24.96%) displ. norm : 0.4146882 α lambda -0.2296806E-03 maximum displ.: 0.1695556 α in ANC's #7, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -168.3367783 -0.168337E+03 0.808E-02 0.05 0.0 T 2 -168.3135261 0.232523E-01 0.356E-01 0.09 1.0 T 3 -168.3352903 -0.217642E-01 0.120E-01 0.06 1.0 T 4 -168.3370815 -0.179122E-02 0.566E-02 0.03 1.0 T 5 -168.3370922 -0.107389E-04 0.371E-02 0.04 1.0 T 6 -168.3371532 -0.609605E-04 0.135E-02 0.04 1.0 T 7 -168.3371586 -0.539844E-05 0.432E-03 0.04 2.3 T 8 -168.3371589 -0.290840E-06 0.244E-03 0.04 4.1 T 9 -168.3371590 -0.148097E-06 0.962E-04 0.04 10.4 T 10 -168.3371590 0.929555E-08 0.103E-03 0.04 9.8 T 11 -168.3371591 -0.452697E-07 0.437E-04 0.04 23.0 T SCC iter. ... 0 min, 0.149 sec gradient ... 0 min, 0.067 sec * total energy : -166.2249722 Eh change -0.1738271E-03 Eh gradient norm : 0.0048448 Eh/α predicted -0.1345879E-03 ( -22.57%) displ. norm : 0.4528622 α lambda -0.2321855E-03 maximum displ.: 0.1839680 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -168.3353600 -0.168335E+03 0.865E-02 0.04 0.0 T 2 -168.3201797 0.151803E-01 0.311E-01 0.07 1.0 T 3 -168.3308646 -0.106849E-01 0.174E-01 0.08 1.0 T 4 -168.3355870 -0.472243E-02 0.501E-02 0.04 1.0 T 5 -168.3355559 0.310683E-04 0.443E-02 0.04 1.0 T 6 -168.3356196 -0.636547E-04 0.162E-02 0.04 1.0 T 7 -168.3356238 -0.421108E-05 0.637E-03 0.04 1.6 T 8 -168.3356246 -0.825072E-06 0.262E-03 0.04 3.8 T 9 -168.3356247 -0.906905E-07 0.134E-03 0.04 7.5 T 10 -168.3356247 0.162983E-07 0.162E-03 0.04 6.2 T 11 -168.3356248 -0.921542E-07 0.616E-04 0.04 16.3 T 12 -168.3356248 -0.559902E-08 0.226E-04 0.04 44.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.067 sec * total energy : -166.2251399 Eh change -0.1677131E-03 Eh gradient norm : 0.0065862 Eh/α predicted -0.1399024E-03 ( -16.58%) displ. norm : 0.3913289 α lambda -0.2839277E-03 maximum displ.: 0.1744728 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -168.3386130 -0.168339E+03 0.849E-02 0.04 0.0 T 2 -168.3261079 0.125052E-01 0.307E-01 0.06 1.0 T 3 -168.3324915 -0.638367E-02 0.196E-01 0.09 1.0 T 4 -168.3388483 -0.635675E-02 0.375E-02 0.04 1.0 T 5 -168.3388218 0.264394E-04 0.335E-02 0.04 1.0 T 6 -168.3388596 -0.377565E-04 0.121E-02 0.04 1.0 T 7 -168.3388627 -0.314067E-05 0.600E-03 0.04 1.7 T 8 -168.3388631 -0.406658E-06 0.240E-03 0.04 4.2 T 9 -168.3388632 -0.742228E-07 0.113E-03 0.04 8.9 T 10 -168.3388632 0.374234E-07 0.176E-03 0.04 5.7 T 11 -168.3388633 -0.105084E-06 0.417E-04 0.04 24.1 T 12 -168.3388633 0.145093E-09 0.326E-04 0.04 30.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.067 sec * total energy : -166.2253089 Eh change -0.1689747E-03 Eh gradient norm : 0.0079290 Eh/α predicted -0.1637035E-03 ( -3.12%) displ. norm : 0.3760392 α lambda -0.2575019E-03 maximum displ.: 0.1624019 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -168.3360897 -0.168336E+03 0.686E-02 0.04 0.0 T 2 -168.3302167 0.587303E-02 0.230E-01 0.04 1.0 T 3 -168.3327292 -0.251248E-02 0.145E-01 0.08 1.0 T 4 -168.3361059 -0.337677E-02 0.417E-02 0.04 1.0 T 5 -168.3361422 -0.362427E-04 0.482E-02 0.04 1.0 T 6 -168.3362214 -0.792551E-04 0.215E-02 0.04 1.0 T 7 -168.3362287 -0.724235E-05 0.923E-03 0.04 1.1 T 8 -168.3362306 -0.197064E-05 0.262E-03 0.04 3.8 T 9 -168.3362309 -0.297892E-06 0.202E-03 0.04 5.0 T 10 -168.3362309 0.861530E-08 0.224E-03 0.04 4.5 T 11 -168.3362311 -0.158658E-06 0.491E-04 0.04 20.5 T 12 -168.3362311 -0.359105E-08 0.219E-04 0.04 46.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.067 sec * total energy : -166.2254535 Eh change -0.1446475E-03 Eh gradient norm : 0.0073637 Eh/α predicted -0.1469584E-03 ( 1.60%) displ. norm : 0.2096986 α lambda -0.1623966E-03 maximum displ.: 0.0883527 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -168.3359795 -0.168336E+03 0.372E-02 0.04 0.0 T 2 -168.3353036 0.675902E-03 0.930E-02 0.03 1.0 T 3 -168.3348961 0.407477E-03 0.754E-02 0.06 1.0 T 4 -168.3359035 -0.100738E-02 0.369E-02 0.04 1.0 T 5 -168.3359975 -0.939395E-04 0.186E-02 0.04 1.0 T 6 -168.3360024 -0.492854E-05 0.888E-03 0.04 1.1 T 7 -168.3360032 -0.787512E-06 0.355E-03 0.04 2.8 T 8 -168.3360034 -0.231500E-06 0.121E-03 0.04 8.3 T 9 -168.3360035 -0.453189E-07 0.438E-04 0.04 22.9 T 10 -168.3360035 -0.122719E-08 0.448E-04 0.04 22.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.2255688 Eh change -0.1152957E-03 Eh gradient norm : 0.0050194 Eh/α predicted -0.8477088E-04 ( -26.48%) displ. norm : 0.2494526 α lambda -0.1412906E-03 maximum displ.: 0.1130265 α in ANC's #1, #5, #2, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -168.3361264 -0.168336E+03 0.425E-02 0.04 0.0 T 2 -168.3320603 0.406607E-02 0.156E-01 0.03 1.0 T 3 -168.3348326 -0.277232E-02 0.888E-02 0.06 1.0 T 4 -168.3361815 -0.134884E-02 0.347E-02 0.04 1.0 T 5 -168.3361732 0.832097E-05 0.246E-02 0.04 1.0 T 6 -168.3361944 -0.212012E-04 0.113E-02 0.04 1.0 T 7 -168.3361967 -0.228941E-05 0.446E-03 0.04 2.3 T 8 -168.3361971 -0.440578E-06 0.120E-03 0.04 8.4 T 9 -168.3361971 -0.341181E-07 0.535E-04 0.04 18.8 T 10 -168.3361971 -0.439366E-08 0.448E-04 0.04 22.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.2256689 Eh change -0.1001074E-03 Eh gradient norm : 0.0036622 Eh/α predicted -0.7504528E-04 ( -25.04%) displ. norm : 0.2724554 α lambda -0.1030990E-03 maximum displ.: 0.1266573 α in ANC's #1, #2, #5, ... * RMSD in coord.: 0.7691220 α energy gain -0.1354952E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9490525939648442E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010089 0.010273 0.010419 0.010527 0.010639 0.010651 0.010838 0.010968 0.011091 0.011500 0.011781 Highest eigenvalues 2.163658 2.246688 2.248211 2.250681 2.292797 2.354668 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -168.3366121 -0.168337E+03 0.397E-02 0.04 0.0 T 2 -168.3326922 0.391986E-02 0.148E-01 0.03 1.0 T 3 -168.3358146 -0.312237E-02 0.712E-02 0.06 1.0 T 4 -168.3366530 -0.838452E-03 0.359E-02 0.04 1.0 T 5 -168.3366324 0.206758E-04 0.267E-02 0.04 1.0 T 6 -168.3366656 -0.331976E-04 0.898E-03 0.04 1.1 T 7 -168.3366679 -0.235995E-05 0.390E-03 0.04 2.6 T 8 -168.3366682 -0.312399E-06 0.105E-03 0.04 9.6 T 9 -168.3366683 -0.410494E-07 0.550E-04 0.04 18.3 T 10 -168.3366683 -0.147225E-07 0.409E-04 0.04 24.6 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -166.2257474 Eh change -0.7848789E-04 Eh gradient norm : 0.0038203 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0533783 α lambda -0.6506967E-04 maximum displ.: 0.0177263 α in ANC's #13, #17, #37, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -168.3366602 -0.168337E+03 0.162E-02 0.04 0.0 T 2 -168.3351741 0.148608E-02 0.873E-02 0.06 1.0 T 3 -168.3366519 -0.147785E-02 0.176E-02 0.04 1.0 T 4 -168.3366808 -0.288461E-04 0.982E-03 0.04 1.0 T 5 -168.3366776 0.316310E-05 0.104E-02 0.04 1.0 T 6 -168.3366815 -0.391916E-05 0.230E-03 0.04 4.4 T 7 -168.3366817 -0.173210E-06 0.629E-04 0.04 16.0 T 8 -168.3366817 -0.223487E-07 0.520E-04 0.04 19.3 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.067 sec * total energy : -166.2258010 Eh change -0.5360349E-04 Eh gradient norm : 0.0022259 Eh/α predicted -0.3284190E-04 ( -38.73%) displ. norm : 0.1492839 α lambda -0.1141372E-03 maximum displ.: 0.0591641 α in ANC's #13, #1, #3, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -168.3365386 -0.168337E+03 0.402E-02 0.03 0.0 T 2 -168.3302910 0.624758E-02 0.180E-01 0.10 1.0 T 3 -168.3364526 -0.616158E-02 0.451E-02 0.03 1.0 T 4 -168.3366539 -0.201311E-03 0.271E-02 0.04 1.0 T 5 -168.3366351 0.188049E-04 0.240E-02 0.04 1.0 T 6 -168.3366593 -0.241444E-04 0.569E-03 0.04 1.8 T 7 -168.3366607 -0.144774E-05 0.123E-03 0.04 8.2 T 8 -168.3366608 -0.116931E-06 0.911E-04 0.04 11.0 T 9 -168.3366608 -0.428400E-08 0.813E-04 0.04 12.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2258743 Eh change -0.7330841E-04 Eh gradient norm : 0.0020913 Eh/α predicted -0.5834084E-04 ( -20.42%) displ. norm : 0.1118143 α lambda -0.4394075E-04 maximum displ.: 0.0492844 α in ANC's #13, #1, #3, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -168.3366566 -0.168337E+03 0.261E-02 0.03 0.0 T 2 -168.3342192 0.243742E-02 0.112E-01 0.07 1.0 T 3 -168.3365077 -0.228850E-02 0.372E-02 0.03 1.0 T 4 -168.3366856 -0.177919E-03 0.234E-02 0.04 1.0 T 5 -168.3366905 -0.489527E-05 0.130E-02 0.04 1.0 T 6 -168.3366938 -0.330612E-05 0.405E-03 0.04 2.5 T 7 -168.3366943 -0.422457E-06 0.934E-04 0.04 10.8 T 8 -168.3366943 -0.212020E-07 0.579E-04 0.04 17.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.066 sec * total energy : -166.2259091 Eh change -0.3474382E-04 Eh gradient norm : 0.0025489 Eh/α predicted -0.2224541E-04 ( -35.97%) displ. norm : 0.1877973 α lambda -0.6577376E-04 maximum displ.: 0.0855035 α in ANC's #13, #1, #3, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -168.3366731 -0.168337E+03 0.418E-02 0.03 0.0 T 2 -168.3329940 0.367910E-02 0.143E-01 0.08 1.0 T 3 -168.3357276 -0.273364E-02 0.791E-02 0.03 1.0 T 4 -168.3367233 -0.995736E-03 0.355E-02 0.04 1.0 T 5 -168.3367293 -0.600720E-05 0.214E-02 0.04 1.0 T 6 -168.3367362 -0.685856E-05 0.580E-03 0.04 1.7 T 7 -168.3367370 -0.748087E-06 0.196E-03 0.04 5.1 T 8 -168.3367371 -0.189490E-06 0.124E-03 0.04 8.1 T 9 -168.3367372 -0.400263E-07 0.705E-04 0.04 14.3 T 10 -168.3367372 -0.189732E-07 0.332E-04 0.04 30.3 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.2259560 Eh change -0.4693044E-04 Eh gradient norm : 0.0023225 Eh/α predicted -0.3404711E-04 ( -27.45%) displ. norm : 0.1583702 α lambda -0.4365490E-04 maximum displ.: 0.0697995 α in ANC's #13, #1, #3, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -168.3368549 -0.168337E+03 0.316E-02 0.03 0.0 T 2 -168.3356919 0.116303E-02 0.863E-02 0.06 1.0 T 3 -168.3359447 -0.252809E-03 0.716E-02 0.03 1.0 T 4 -168.3368562 -0.911507E-03 0.304E-02 0.04 1.0 T 5 -168.3368728 -0.166003E-04 0.190E-02 0.04 1.0 T 6 -168.3368740 -0.121931E-05 0.365E-03 0.04 2.8 T 7 -168.3368742 -0.138316E-06 0.155E-03 0.04 6.5 T 8 -168.3368742 -0.731839E-07 0.928E-04 0.04 10.8 T 9 -168.3368743 -0.323487E-07 0.506E-04 0.04 19.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2259883 Eh change -0.3223901E-04 Eh gradient norm : 0.0018580 Eh/α predicted -0.2240578E-04 ( -30.50%) displ. norm : 0.2302944 α lambda -0.3728225E-04 maximum displ.: 0.0978596 α in ANC's #1, #13, #3, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -168.3370435 -0.168337E+03 0.385E-02 0.03 0.0 T 2 -168.3368514 0.192163E-03 0.510E-02 0.04 1.0 T 3 -168.3356106 0.124077E-02 0.878E-02 0.02 1.0 T 4 -168.3366816 -0.107102E-02 0.587E-02 0.04 1.0 T 5 -168.3370364 -0.354796E-03 0.281E-02 0.03 1.0 T 6 -168.3370496 -0.131285E-04 0.471E-03 0.03 2.1 T 7 -168.3370498 -0.258372E-06 0.227E-03 0.03 4.4 T 8 -168.3370500 -0.194874E-06 0.113E-03 0.03 8.9 T 9 -168.3370501 -0.122973E-06 0.629E-04 0.03 16.0 T 10 -168.3370502 -0.268277E-07 0.196E-04 0.03 51.4 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.2260255 Eh change -0.3727814E-04 Eh gradient norm : 0.0023006 Eh/α predicted -0.1908748E-04 ( -48.80%) displ. norm : 0.1166873 α lambda -0.2977811E-04 maximum displ.: 0.0524217 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -168.3370875 -0.168337E+03 0.174E-02 0.03 0.0 T 2 -168.3370681 0.194117E-04 0.221E-02 0.04 1.0 T 3 -168.3369592 0.108894E-03 0.315E-02 0.03 1.0 T 4 -168.3368243 0.134935E-03 0.389E-02 0.04 1.0 T 5 -168.3370506 -0.226393E-03 0.158E-02 0.03 1.0 T 6 -168.3370890 -0.383084E-04 0.283E-03 0.03 3.5 T 7 -168.3370891 -0.146356E-06 0.134E-03 0.03 7.5 T 8 -168.3370891 -0.148287E-07 0.566E-04 0.03 17.8 T 9 -168.3370892 -0.381020E-07 0.233E-04 0.03 43.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2260518 Eh change -0.2631615E-04 Eh gradient norm : 0.0022121 Eh/α predicted -0.1509328E-04 ( -42.65%) displ. norm : 0.2720875 α lambda -0.7115366E-04 maximum displ.: 0.1240047 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -168.3369464 -0.168337E+03 0.409E-02 0.03 0.0 T 2 -168.3368440 0.102469E-03 0.688E-02 0.03 1.0 T 3 -168.3368594 -0.154618E-04 0.385E-02 0.04 1.0 T 4 -168.3346881 0.217134E-02 0.111E-01 0.02 1.0 T 5 -168.3368677 -0.217960E-02 0.330E-02 0.04 1.0 T 6 -168.3369572 -0.895614E-04 0.815E-03 0.03 1.2 T 7 -168.3369617 -0.450858E-05 0.379E-03 0.03 2.7 T 8 -168.3369620 -0.261486E-06 0.167E-03 0.03 6.0 T 9 -168.3369622 -0.198711E-06 0.721E-04 0.03 13.9 T 10 -168.3369622 -0.307950E-07 0.367E-04 0.03 27.4 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.067 sec * total energy : -166.2261033 Eh change -0.5141929E-04 Eh gradient norm : 0.0020156 Eh/α predicted -0.3822404E-04 ( -25.66%) displ. norm : 0.2324665 α lambda -0.3738956E-04 maximum displ.: 0.1095957 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -168.3365688 -0.168337E+03 0.340E-02 0.03 0.0 T 2 -168.3363273 0.241567E-03 0.689E-02 0.04 1.0 T 3 -168.3361154 0.211893E-03 0.539E-02 0.03 1.0 T 4 -168.3359218 0.193564E-03 0.615E-02 0.05 1.0 T 5 -168.3364785 -0.556695E-03 0.296E-02 0.03 1.0 T 6 -168.3365791 -0.100583E-03 0.642E-03 0.03 1.6 T 7 -168.3365806 -0.148270E-05 0.263E-03 0.03 3.8 T 8 -168.3365806 -0.422324E-07 0.127E-03 0.03 7.9 T 9 -168.3365808 -0.183993E-06 0.467E-04 0.03 21.5 T 10 -168.3365808 -0.484079E-08 0.393E-04 0.03 25.6 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.2261306 Eh change -0.2735813E-04 Eh gradient norm : 0.0019426 Eh/α predicted -0.1970757E-04 ( -27.96%) displ. norm : 0.2547380 α lambda -0.2579888E-04 maximum displ.: 0.1262890 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -168.3367557 -0.168337E+03 0.342E-02 0.03 0.0 T 2 -168.3356774 0.107829E-02 0.933E-02 0.05 1.0 T 3 -168.3360971 -0.419729E-03 0.623E-02 0.02 1.0 T 4 -168.3365544 -0.457267E-03 0.430E-02 0.04 1.0 T 5 -168.3367131 -0.158742E-03 0.281E-02 0.03 1.0 T 6 -168.3367765 -0.633658E-04 0.827E-03 0.03 1.2 T 7 -168.3367788 -0.228116E-05 0.216E-03 0.03 4.6 T 8 -168.3367788 0.450087E-07 0.112E-03 0.03 9.0 T 9 -168.3367789 -0.144919E-06 0.448E-04 0.03 22.4 T 10 -168.3367789 -0.114383E-07 0.286E-04 0.03 35.1 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.2261591 Eh change -0.2843612E-04 Eh gradient norm : 0.0015673 Eh/α predicted -0.1327325E-04 ( -53.32%) displ. norm : 0.1967169 α lambda -0.2557851E-04 maximum displ.: 0.1030013 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -168.3373328 -0.168337E+03 0.247E-02 0.03 0.0 T 2 -168.3364490 0.883776E-03 0.707E-02 0.05 1.0 T 3 -168.3368838 -0.434819E-03 0.513E-02 0.03 1.0 T 4 -168.3373437 -0.459909E-03 0.165E-02 0.03 1.0 T 5 -168.3373438 -0.491751E-07 0.155E-02 0.03 1.0 T 6 -168.3373450 -0.125417E-05 0.842E-03 0.03 1.2 T 7 -168.3373480 -0.299932E-05 0.158E-03 0.03 6.4 T 8 -168.3373481 -0.503453E-07 0.761E-04 0.03 13.2 T 9 -168.3373481 -0.515031E-07 0.413E-04 0.03 24.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -166.2261904 Eh change -0.3130067E-04 Eh gradient norm : 0.0015981 Eh/α predicted -0.1301033E-04 ( -58.43%) displ. norm : 0.2857345 α lambda -0.3707791E-04 maximum displ.: 0.1513862 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -168.3373693 -0.168337E+03 0.353E-02 0.03 0.0 T 2 -168.3368183 0.551020E-03 0.672E-02 0.05 1.0 T 3 -168.3359605 0.857818E-03 0.863E-02 0.02 1.0 T 4 -168.3372751 -0.131463E-02 0.420E-02 0.04 1.0 T 5 -168.3373788 -0.103667E-03 0.203E-02 0.03 1.0 T 6 -168.3373834 -0.461332E-05 0.715E-03 0.03 1.4 T 7 -168.3373838 -0.395055E-06 0.247E-03 0.03 4.1 T 8 -168.3373841 -0.263398E-06 0.115E-03 0.03 8.7 T 9 -168.3373842 -0.183299E-06 0.540E-04 0.03 18.6 T 10 -168.3373843 -0.992418E-08 0.275E-04 0.03 36.6 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.067 sec * total energy : -166.2262337 Eh change -0.4332060E-04 Eh gradient norm : 0.0023979 Eh/α predicted -0.1921217E-04 ( -55.65%) displ. norm : 0.2321143 α lambda -0.4063603E-04 maximum displ.: 0.1241261 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -168.3373017 -0.168337E+03 0.315E-02 0.03 0.0 T 2 -168.3370490 0.252702E-03 0.503E-02 0.04 1.0 T 3 -168.3360966 0.952442E-03 0.800E-02 0.02 1.0 T 4 -168.3371763 -0.107974E-02 0.404E-02 0.04 1.0 T 5 -168.3373025 -0.126191E-03 0.180E-02 0.03 1.0 T 6 -168.3373095 -0.700226E-05 0.472E-03 0.03 2.1 T 7 -168.3373097 -0.222903E-06 0.175E-03 0.03 5.8 T 8 -168.3373099 -0.210990E-06 0.862E-04 0.03 11.7 T 9 -168.3373100 -0.915202E-07 0.543E-04 0.03 18.5 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2262680 Eh change -0.3427967E-04 Eh gradient norm : 0.0024446 Eh/α predicted -0.2141476E-04 ( -37.53%) displ. norm : 0.3248102 α lambda -0.5449612E-04 maximum displ.: 0.1741764 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -168.3369746 -0.168337E+03 0.442E-02 0.03 0.0 T 2 -168.3364736 0.501016E-03 0.713E-02 0.05 1.0 T 3 -168.3347464 0.172721E-02 0.109E-01 0.02 1.0 T 4 -168.3366962 -0.194978E-02 0.587E-02 0.04 1.0 T 5 -168.3369808 -0.284670E-03 0.240E-02 0.03 1.0 T 6 -168.3369871 -0.621642E-05 0.498E-03 0.03 2.0 T 7 -168.3369887 -0.161748E-05 0.301E-03 0.03 3.3 T 8 -168.3369897 -0.985300E-06 0.109E-03 0.03 9.3 T 9 -168.3369898 -0.151478E-06 0.500E-04 0.03 20.1 T 10 -168.3369898 -0.579911E-08 0.359E-04 0.03 28.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.067 sec * total energy : -166.2263135 Eh change -0.4556040E-04 Eh gradient norm : 0.0023184 Eh/α predicted -0.3012614E-04 ( -33.88%) displ. norm : 0.3538636 α lambda -0.5311535E-04 maximum displ.: 0.1933167 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -168.3363138 -0.168336E+03 0.482E-02 0.03 0.0 T 2 -168.3350913 0.122250E-02 0.899E-02 0.05 1.0 T 3 -168.3328685 0.222280E-02 0.134E-01 0.02 1.0 T 4 -168.3362742 -0.340575E-02 0.461E-02 0.04 1.0 T 5 -168.3363335 -0.592345E-04 0.293E-02 0.03 1.0 T 6 -168.3363337 -0.188681E-06 0.522E-03 0.03 1.9 T 7 -168.3363363 -0.261737E-05 0.331E-03 0.03 3.0 T 8 -168.3363374 -0.116579E-05 0.112E-03 0.03 8.9 T 9 -168.3363376 -0.125246E-06 0.435E-04 0.03 23.1 T 10 -168.3363376 -0.170301E-07 0.382E-04 0.03 26.3 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.2263544 Eh change -0.4086056E-04 Eh gradient norm : 0.0020068 Eh/α predicted -0.2988761E-04 ( -26.85%) displ. norm : 0.2443695 α lambda -0.3649219E-04 maximum displ.: 0.1379801 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -168.3364826 -0.168336E+03 0.331E-02 0.03 0.0 T 2 -168.3354951 0.987537E-03 0.756E-02 0.05 1.0 T 3 -168.3350477 0.447399E-03 0.874E-02 0.02 1.0 T 4 -168.3364934 -0.144574E-02 0.180E-02 0.03 1.0 T 5 -168.3364704 0.230854E-04 0.280E-02 0.04 1.0 T 6 -168.3364961 -0.257888E-04 0.299E-03 0.03 3.4 T 7 -168.3364969 -0.785058E-06 0.203E-03 0.03 4.9 T 8 -168.3364973 -0.380771E-06 0.713E-04 0.03 14.1 T 9 -168.3364974 -0.378211E-07 0.315E-04 0.03 31.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2263839 Eh change -0.2956553E-04 Eh gradient norm : 0.0014374 Eh/α predicted -0.1933661E-04 ( -34.60%) displ. norm : 0.3290867 α lambda -0.3521024E-04 maximum displ.: 0.1908917 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -168.3371897 -0.168337E+03 0.470E-02 0.03 0.0 T 2 -168.3334575 0.373215E-02 0.152E-01 0.07 1.0 T 3 -168.3355974 -0.213993E-02 0.947E-02 0.02 1.0 T 4 -168.3371645 -0.156710E-02 0.357E-02 0.04 1.0 T 5 -168.3372112 -0.466806E-04 0.319E-02 0.03 1.0 T 6 -168.3372455 -0.342447E-04 0.451E-03 0.03 2.2 T 7 -168.3372481 -0.265364E-05 0.267E-03 0.03 3.8 T 8 -168.3372485 -0.405761E-06 0.986E-04 0.03 10.2 T 9 -168.3372486 -0.606695E-07 0.434E-04 0.03 23.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2264208 Eh change -0.3685030E-04 Eh gradient norm : 0.0017353 Eh/α predicted -0.1845278E-04 ( -49.93%) displ. norm : 0.2165141 α lambda -0.1925589E-04 maximum displ.: 0.1267686 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -168.3370254 -0.168337E+03 0.339E-02 0.03 0.0 T 2 -168.3331586 0.386676E-02 0.154E-01 0.07 1.0 T 3 -168.3366641 -0.350553E-02 0.501E-02 0.02 1.0 T 4 -168.3370265 -0.362411E-03 0.261E-02 0.04 1.0 T 5 -168.3370720 -0.454358E-04 0.161E-02 0.03 1.0 T 6 -168.3370842 -0.122042E-04 0.379E-03 0.03 2.7 T 7 -168.3370847 -0.484811E-06 0.178E-03 0.03 5.6 T 8 -168.3370847 -0.278760E-09 0.697E-04 0.03 14.4 T 9 -168.3370847 -0.288415E-07 0.351E-04 0.03 28.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2264451 Eh change -0.2428120E-04 Eh gradient norm : 0.0016713 Eh/α predicted -0.9831714E-05 ( -59.51%) displ. norm : 0.2359335 α lambda -0.2637541E-04 maximum displ.: 0.1359841 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -168.3377750 -0.168338E+03 0.392E-02 0.03 0.0 T 2 -168.3331846 0.459041E-02 0.179E-01 0.08 1.0 T 3 -168.3372504 -0.406586E-02 0.608E-02 0.02 1.0 T 4 -168.3377481 -0.497623E-03 0.294E-02 0.04 1.0 T 5 -168.3378295 -0.813998E-04 0.189E-02 0.03 1.0 T 6 -168.3378524 -0.229411E-04 0.556E-03 0.03 1.8 T 7 -168.3378527 -0.266812E-06 0.193E-03 0.03 5.2 T 8 -168.3378526 0.354317E-07 0.810E-04 0.03 12.4 T 9 -168.3378527 -0.498562E-07 0.409E-04 0.03 24.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.067 sec * total energy : -166.2264761 Eh change -0.3105523E-04 Eh gradient norm : 0.0014669 Eh/α predicted -0.1351831E-04 ( -56.47%) displ. norm : 0.3148128 α lambda -0.2935600E-04 maximum displ.: 0.1814342 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -168.3372344 -0.168337E+03 0.491E-02 0.03 0.0 T 2 -168.3294035 0.783092E-02 0.222E-01 0.10 1.0 T 3 -168.3369036 -0.750016E-02 0.566E-02 0.02 1.0 T 4 -168.3371597 -0.256092E-03 0.439E-02 0.04 1.0 T 5 -168.3373358 -0.176033E-03 0.262E-02 0.03 1.0 T 6 -168.3373814 -0.456254E-04 0.814E-03 0.03 1.2 T 7 -168.3373825 -0.111621E-05 0.224E-03 0.03 4.5 T 8 -168.3373825 -0.445590E-08 0.108E-03 0.03 9.3 T 9 -168.3373826 -0.456348E-07 0.505E-04 0.03 19.9 T 10 -168.3373826 0.502581E-09 0.350E-04 0.03 28.7 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -166.2265083 Eh change -0.3215239E-04 Eh gradient norm : 0.0014293 Eh/α predicted -0.1532899E-04 ( -52.32%) displ. norm : 0.3234924 α lambda -0.2537576E-04 maximum displ.: 0.1895055 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -168.3369726 -0.168337E+03 0.416E-02 0.03 0.0 T 2 -168.3333484 0.362420E-02 0.148E-01 0.07 1.0 T 3 -168.3362292 -0.288079E-02 0.682E-02 0.02 1.0 T 4 -168.3369234 -0.694138E-03 0.366E-02 0.04 1.0 T 5 -168.3369776 -0.542547E-04 0.288E-02 0.03 1.0 T 6 -168.3370260 -0.483536E-04 0.635E-03 0.03 1.6 T 7 -168.3370275 -0.152855E-05 0.201E-03 0.03 5.0 T 8 -168.3370276 -0.835915E-07 0.108E-03 0.03 9.3 T 9 -168.3370277 -0.118643E-06 0.526E-04 0.03 19.1 T 10 -168.3370277 -0.886510E-08 0.248E-04 0.03 40.5 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -166.2265367 Eh change -0.2838919E-04 Eh gradient norm : 0.0017375 Eh/α predicted -0.1328286E-04 ( -53.21%) displ. norm : 0.3665628 α lambda -0.2631961E-04 maximum displ.: 0.2128485 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -168.3375410 -0.168338E+03 0.443E-02 0.03 0.0 T 2 -168.3348774 0.266357E-02 0.124E-01 0.06 1.0 T 3 -168.3358528 -0.975387E-03 0.975E-02 0.02 1.0 T 4 -168.3375615 -0.170867E-02 0.260E-02 0.03 1.0 T 5 -168.3375762 -0.147464E-04 0.163E-02 0.03 1.0 T 6 -168.3375744 0.186439E-05 0.740E-03 0.03 1.4 T 7 -168.3375796 -0.527561E-05 0.226E-03 0.03 4.4 T 8 -168.3375799 -0.222579E-06 0.963E-04 0.03 10.4 T 9 -168.3375799 -0.874011E-07 0.506E-04 0.03 19.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2265674 Eh change -0.3071648E-04 Eh gradient norm : 0.0015394 Eh/α predicted -0.1394734E-04 ( -54.59%) displ. norm : 0.4329905 α lambda -0.2764347E-04 maximum displ.: 0.2522608 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -168.3367550 -0.168337E+03 0.511E-02 0.03 0.0 T 2 -168.3359206 0.834341E-03 0.807E-02 0.05 1.0 T 3 -168.3324253 0.349529E-02 0.149E-01 0.03 1.0 T 4 -168.3366725 -0.424713E-02 0.458E-02 0.03 1.0 T 5 -168.3367579 -0.854346E-04 0.402E-02 0.03 1.0 T 6 -168.3367714 -0.134598E-04 0.735E-03 0.03 1.4 T 7 -168.3367723 -0.965509E-06 0.286E-03 0.03 3.5 T 8 -168.3367734 -0.104024E-05 0.117E-03 0.03 8.6 T 9 -168.3367735 -0.171373E-06 0.386E-04 0.03 26.0 T 10 -168.3367735 -0.487572E-08 0.319E-04 0.03 31.5 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -166.2265978 Eh change -0.3042841E-04 Eh gradient norm : 0.0015027 Eh/α predicted -0.1497748E-04 ( -50.78%) displ. norm : 0.3549389 α lambda -0.2011904E-04 maximum displ.: 0.2036180 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -168.3371993 -0.168337E+03 0.408E-02 0.03 0.0 T 2 -168.3371645 0.348495E-04 0.426E-02 0.03 1.0 T 3 -168.3368369 0.327597E-03 0.575E-02 0.04 1.0 T 4 -168.3359123 0.924600E-03 0.833E-02 0.02 1.0 T 5 -168.3369401 -0.102783E-02 0.455E-02 0.04 1.0 T 6 -168.3372054 -0.265346E-03 0.587E-03 0.03 1.7 T 7 -168.3372059 -0.472063E-06 0.243E-03 0.03 4.1 T 8 -168.3372066 -0.665438E-06 0.123E-03 0.03 8.2 T 9 -168.3372067 -0.174587E-06 0.519E-04 0.03 19.4 T 10 -168.3372067 -0.210144E-08 0.273E-04 0.03 36.8 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266196 Eh change -0.2175950E-04 Eh gradient norm : 0.0011092 Eh/α predicted -0.1062495E-04 ( -51.17%) displ. norm : 0.3133217 α lambda -0.1517600E-04 maximum displ.: 0.1782183 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -168.3369904 -0.168337E+03 0.359E-02 0.03 0.0 T 2 -168.3369836 0.672008E-05 0.327E-02 0.03 1.0 T 3 -168.3369750 0.866587E-05 0.310E-02 0.03 1.0 T 4 -168.3367823 0.192664E-03 0.409E-02 0.04 1.0 T 5 -168.3358980 0.884323E-03 0.769E-02 0.02 1.0 T 6 -168.3369937 -0.109577E-02 0.627E-03 0.03 1.6 T 7 -168.3369960 -0.224275E-05 0.177E-03 0.03 5.7 T 8 -168.3369962 -0.192789E-06 0.104E-03 0.03 9.7 T 9 -168.3369963 -0.980998E-07 0.482E-04 0.03 20.9 T 10 -168.3369963 -0.635367E-08 0.248E-04 0.03 40.6 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266372 Eh change -0.1762146E-04 Eh gradient norm : 0.0010245 Eh/α predicted -0.7921982E-05 ( -55.04%) displ. norm : 0.2881960 α lambda -0.1757353E-04 maximum displ.: 0.1554305 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.5725301 α energy gain -0.9682625E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9230367168990623E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010072 0.010255 0.010359 0.010544 0.010568 0.010644 0.010854 0.010983 0.011099 0.011474 0.011640 Highest eigenvalues 2.162861 2.245185 2.247225 2.250490 2.293746 2.350146 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -168.3374597 -0.168337E+03 0.337E-02 0.03 0.0 T 2 -168.3368736 0.586085E-03 0.620E-02 0.02 1.0 T 3 -168.3363498 0.523825E-03 0.771E-02 0.05 1.0 T 4 -168.3374100 -0.106029E-02 0.296E-02 0.03 1.0 T 5 -168.3374679 -0.578654E-04 0.113E-02 0.03 1.0 T 6 -168.3374676 0.309689E-06 0.629E-03 0.03 1.6 T 7 -168.3374706 -0.301926E-05 0.185E-03 0.03 5.4 T 8 -168.3374707 -0.404343E-07 0.113E-03 0.03 8.9 T 9 -168.3374708 -0.142173E-06 0.433E-04 0.03 23.2 T 10 -168.3374708 0.485073E-09 0.253E-04 0.03 39.7 T SCC iter. ... 0 min, 0.135 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266572 Eh change -0.1996731E-04 Eh gradient norm : 0.0011740 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0272557 α lambda -0.6465592E-05 maximum displ.: 0.0113520 α in ANC's #11, #18, #7, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -168.3372268 -0.168337E+03 0.780E-03 0.03 0.0 T 2 -168.3370696 0.157264E-03 0.346E-02 0.04 1.0 T 3 -168.3371960 -0.126398E-03 0.144E-02 0.03 1.0 T 4 -168.3372209 -0.249747E-04 0.736E-03 0.03 1.4 T 5 -168.3372288 -0.783086E-05 0.409E-03 0.03 2.5 T 6 -168.3372292 -0.475553E-06 0.144E-03 0.03 7.0 T 7 -168.3372293 -0.655386E-07 0.433E-04 0.03 23.2 T 8 -168.3372293 -0.467745E-08 0.272E-04 0.03 37.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266651 Eh change -0.7907238E-05 Eh gradient norm : 0.0005640 Eh/α predicted -0.3279862E-05 ( -58.52%) displ. norm : 0.0955276 α lambda -0.1520268E-04 maximum displ.: 0.0408812 α in ANC's #11, #5, #18, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -168.3369292 -0.168337E+03 0.233E-02 0.03 0.0 T 2 -168.3362709 0.658253E-03 0.826E-02 0.04 1.0 T 3 -168.3365379 -0.266980E-03 0.474E-02 0.02 1.0 T 4 -168.3368759 -0.338030E-03 0.209E-02 0.03 1.0 T 5 -168.3369332 -0.573069E-04 0.137E-02 0.03 1.0 T 6 -168.3369440 -0.107110E-04 0.347E-03 0.03 2.9 T 7 -168.3369443 -0.318628E-06 0.120E-03 0.03 8.4 T 8 -168.3369443 -0.298759E-07 0.773E-04 0.03 13.0 T 9 -168.3369443 -0.259488E-07 0.374E-04 0.03 26.9 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266784 Eh change -0.1331332E-04 Eh gradient norm : 0.0011679 Eh/α predicted -0.7632997E-05 ( -42.67%) displ. norm : 0.0610606 α lambda -0.5653296E-05 maximum displ.: 0.0295283 α in ANC's #11, #6, #5, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -168.3370496 -0.168337E+03 0.118E-02 0.03 0.0 T 2 -168.3366707 0.378910E-03 0.477E-02 0.02 1.0 T 3 -168.3369764 -0.305660E-03 0.230E-02 0.03 1.0 T 4 -168.3370497 -0.733652E-04 0.951E-03 0.03 1.1 T 5 -168.3370508 -0.102538E-05 0.747E-03 0.03 1.3 T 6 -168.3370545 -0.368157E-05 0.130E-03 0.03 7.8 T 7 -168.3370545 -0.827873E-07 0.802E-04 0.03 12.5 T 8 -168.3370546 -0.176315E-07 0.197E-04 0.03 50.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266840 Eh change -0.5626630E-05 Eh gradient norm : 0.0010828 Eh/α predicted -0.2832530E-05 ( -49.66%) displ. norm : 0.0769719 α lambda -0.6078206E-05 maximum displ.: 0.0351470 α in ANC's #11, #6, #5, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -168.3371353 -0.168337E+03 0.127E-02 0.03 0.0 T 2 -168.3363766 0.758699E-03 0.628E-02 0.02 1.0 T 3 -168.3371264 -0.749790E-03 0.132E-02 0.03 1.0 T 4 -168.3371399 -0.135551E-04 0.122E-02 0.03 1.0 T 5 -168.3371398 0.145311E-06 0.765E-03 0.03 1.3 T 6 -168.3371433 -0.353852E-05 0.110E-03 0.03 9.2 T 7 -168.3371434 -0.484153E-07 0.645E-04 0.03 15.6 T 8 -168.3371434 -0.939033E-08 0.213E-04 0.03 47.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266909 Eh change -0.6892415E-05 Eh gradient norm : 0.0007898 Eh/α predicted -0.3053196E-05 ( -55.70%) displ. norm : 0.1029566 α lambda -0.7454044E-05 maximum displ.: 0.0475821 α in ANC's #11, #6, #5, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -168.3371238 -0.168337E+03 0.185E-02 0.03 0.0 T 2 -168.3342874 0.283641E-02 0.121E-01 0.02 1.0 T 3 -168.3371433 -0.285593E-02 0.117E-02 0.03 1.0 T 4 -168.3371451 -0.179891E-05 0.119E-02 0.03 1.0 T 5 -168.3371514 -0.624410E-05 0.760E-03 0.03 1.3 T 6 -168.3371515 -0.122234E-06 0.307E-03 0.03 3.3 T 7 -168.3371522 -0.744406E-06 0.103E-03 0.03 9.7 T 8 -168.3371522 -0.981092E-08 0.444E-04 0.03 22.6 T 9 -168.3371522 -0.196215E-08 0.187E-04 0.03 53.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266980 Eh change -0.7066966E-05 Eh gradient norm : 0.0005772 Eh/α predicted -0.3749459E-05 ( -46.94%) displ. norm : 0.1027255 α lambda 0.1815098E-05 maximum displ.: 0.0474789 α in ANC's #11, #6, #5, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -168.3370504 -0.168337E+03 0.185E-02 0.03 0.0 T 2 -168.3341860 0.286434E-02 0.122E-01 0.02 1.0 T 3 -168.3370700 -0.288395E-02 0.117E-02 0.03 1.0 T 4 -168.3370717 -0.172438E-05 0.119E-02 0.03 1.0 T 5 -168.3370781 -0.641513E-05 0.777E-03 0.03 1.3 T 6 -168.3370783 -0.143815E-06 0.308E-03 0.03 3.3 T 7 -168.3370790 -0.758761E-06 0.102E-03 0.03 9.9 T 8 -168.3370790 -0.103210E-07 0.441E-04 0.03 22.8 T 9 -168.3370790 -0.188538E-08 0.186E-04 0.03 54.1 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.067 sec * total energy : -166.2266969 Eh change 0.1096991E-05 Eh gradient norm : 0.0013742 Eh/α predicted 0.9117930E-06 ( -16.88%) displ. norm : 0.0317746 α lambda -0.5532811E-05 maximum displ.: 0.0144626 α in ANC's #11, #7, #6, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -168.3371456 -0.168337E+03 0.755E-03 0.03 0.0 T 2 -168.3369074 0.238204E-03 0.354E-02 0.04 1.0 T 3 -168.3371379 -0.230474E-03 0.985E-03 0.03 1.0 T 4 -168.3371476 -0.965939E-05 0.639E-03 0.03 1.6 T 5 -168.3371469 0.713768E-06 0.461E-03 0.03 2.2 T 6 -168.3371484 -0.155607E-05 0.120E-03 0.03 8.4 T 7 -168.3371485 -0.139929E-06 0.423E-04 0.03 23.7 T 8 -168.3371486 -0.827868E-08 0.171E-04 0.03 58.9 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.067 sec * total energy : -166.2267016 Eh change -0.4697336E-05 Eh gradient norm : 0.0007437 Eh/α predicted -0.2767992E-05 ( -41.07%) displ. norm : 0.0192816 α lambda -0.2097075E-05 maximum displ.: 0.0072863 α in ANC's #8, #18, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 100 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0744099 Eh -46.6929 kcal/mol total RMSD : 1.7897092 a0 0.9471 Å total power (kW/mol): -1.9536328 (step) -7.7067 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 25.350 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.945 sec ( 3.727%) ANC generation ... 0 min, 0.049 sec ( 0.195%) coordinate transformation ... 0 min, 0.008 sec ( 0.030%) single point calculation ... 0 min, 24.218 sec ( 95.534%) optimization log ... 0 min, 0.047 sec ( 0.187%) hessian update ... 0 min, 0.008 sec ( 0.032%) rational function ... 0 min, 0.044 sec ( 0.175%) ================ final structure: ================ 99 xtb: 6.5.1 (b24c23e) N -2.53746309497699 3.46877017758884 6.54429699896883 Mo -2.36812795320695 1.78848769811887 5.63691138032886 N -2.53835066826478 0.55561560936082 7.10844682884269 C -1.38800681977550 0.30687231744807 7.95990652757468 C -0.60477863349118 1.60657573639260 8.12233231378846 N -0.38642049531712 2.20577794321268 6.79169134468152 C -0.20642413903296 3.65985688752372 6.89775391355954 C -1.56186571999988 4.28677238057009 7.21920221515351 C 0.78587576659346 1.59942715636923 6.12633421468201 C 0.34563862085145 1.23574962977779 4.70366846877492 N -0.94639564355101 0.63670361507164 4.88665665208972 H -1.57144428148675 5.32294365936069 6.85385059568926 H -1.76429924905832 4.31924530023181 8.30351372066042 H 0.12527073519114 4.02821557587629 5.92235134176969 H 0.54286789917579 3.91049040603116 7.65937449697083 H 1.05970692833041 0.54737784944817 4.24200959169516 H 0.27690341984857 2.14334991725876 4.07556237019345 H 1.06039225866782 0.67651435963286 6.64199692335129 H 1.64115813104636 2.27938184775834 6.13535828591484 H -1.69855961542714 -0.04814374115596 8.95068258288997 H -0.75575375593685 -0.47000818213993 7.49949728864968 H -1.20483283298996 2.29143678427056 8.72762273329842 H 0.35011796968151 1.43350995895544 8.63143762141598 C -3.92247073980490 3.76552910536957 6.80376497731196 C -4.37880361474294 5.24555090939358 6.72959245421516 O -5.17104072798996 5.53229633474910 5.58583126510630 C -4.52442083714033 5.90277186840438 4.45893365006244 O -3.28523031390138 5.97604992478459 4.43106822425703 C -5.41749118525246 6.21426157788448 3.36393344247370 N -6.71129632990412 6.35885645337729 3.70129259693125 C -7.57803214152169 6.55876470965038 2.72574643956820 N -7.34155464252873 6.60685324793347 1.43894028087357 C -6.04811551998786 6.48747289715090 1.05530449200147 C -5.74723324327947 6.53527660302977 -0.31697147660250 C -4.44519159791517 6.44780630185767 -0.74355167590841 C -3.40817927725982 6.32917865328451 0.18540210486737 C -3.67412436159645 6.27640836344159 1.53501059801976 C -4.99552857603021 6.33167042226727 2.00440384540849 C -1.21989750369737 -0.62648733885711 4.25647451617297 C -2.09637380273756 -0.55817100664793 2.95814742609429 O -2.48703371122430 0.75282771741637 2.54613730902742 C -3.29148023608092 1.48449304198977 3.45524981781405 O -3.63254672679934 0.75990568452094 4.55131865334215 C -4.58719765417224 2.06704908590656 2.85729175581502 N -5.15200833865222 2.91159238728433 3.69958738775515 C -6.29528653031296 3.49936000564919 3.33440735913011 N -6.89491284985745 3.36170314126470 2.18764246915290 C -6.35376558048292 2.49633753877508 1.30214413854904 C -6.99553177121110 2.31100569680924 0.06169834287209 C -6.49201523758735 1.41902770424471 -0.84419554922383 C -5.32954924629666 0.68833301844332 -0.55104581305189 C -4.67460226114309 0.85687779149208 0.63854298664423 C -5.16354835626288 1.76671728054186 1.59987628866116 C -3.58051718425284 -0.42942884071300 7.29258742201021 C -4.82347385789000 0.16526772487355 7.96388072598991 O -5.43302646584437 1.16189331838875 7.14010683165219 C -6.25085428654978 0.71817059431416 6.16726166802336 O -6.33542037221039 -0.46312902172983 5.87053697519602 C -7.10206231468767 1.78228284724257 5.62021966882491 N -7.11764300631811 2.92488325719521 6.30980844057851 C -8.02887406910641 3.82630621313017 5.96793159780627 N -8.96077312498699 3.71167167844942 5.05745359288347 C -8.93241554346431 2.59788749514968 4.28971019601425 C -9.87071092568296 2.45891174040103 3.25307336525252 C -9.83084399726489 1.35786167321353 2.43708135631328 C -8.86219321941393 0.36542528904040 2.62902170412370 C -7.94632593243026 0.46438195653221 3.64733364786431 C -7.96891539751501 1.57095907288658 4.51179082535492 H -4.18461526951789 3.40338847783839 7.81277783415143 H -4.52286853879262 3.22040083098188 6.06243252140476 H -3.52261071480962 5.92845781490709 6.73938489636808 H -5.03841319496945 5.46780565818192 7.56988062668711 H -8.60796654870679 6.68605721890624 3.03720891987999 H -6.56754645140257 6.65080086891364 -1.00702151672847 H -4.21569948869243 6.48611136618987 -1.79710090539493 H -2.38471515164636 6.28593632594003 -0.15487411401163 H -2.86313399981295 6.21320340852905 2.24316305777888 H -1.75263593175691 -1.26068257487618 4.97764062953677 H -0.27494806274991 -1.11769297729227 3.99886281469744 H -2.99737979970413 -1.17147138369061 3.08863048539250 H -1.53565245076794 -0.92172480079808 2.09395817580661 H -6.73584166209969 4.16912840065812 4.05041493602285 H -7.88612634205149 2.88936198410990 -0.12625759813121 H -6.98807530676851 1.27167635874345 -1.79085926758669 H -4.94786366677519 -0.01278146993176 -1.27681222889335 H -3.77431426819646 0.30595953645994 0.85250339823739 H -3.89829467767902 -0.80612582876452 6.31143055647379 H -3.23676511902658 -1.27468249452071 7.89896536543964 H -5.55113537628291 -0.62964309801318 8.15952856472513 H -4.56583344670069 0.68943374606330 8.88740324546550 H -8.02054756912849 4.74596878810125 6.53931543662209 H -10.58969338863863 3.25007571876477 3.11275475245401 H -10.54219012933343 1.25503697035473 1.63219410293597 H -8.83461801398720 -0.48665732547495 1.96668527905285 H -7.20004293602289 -0.30168614797821 3.79385800132422 N -2.52707274066552 2.61941266832841 3.95856553364394 N -2.46999864329230 3.74953153930333 3.17063465541145 H -3.21142317700315 3.71888759368646 2.48443865712191 H -2.63338814689951 4.54022881962268 3.79342644790471 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9171 N1-C8=1.4410 N1-C24=1.4400 Mo2-N1=1.9171 Mo2-N3=1.9273 Mo2-N6=2.3313 Mo2-N11=1.9776 Mo2-C24=2.7724 Mo2-C42=2.3884 Mo2-O43=1.9584 Mo2-N96=1.8795 N3-Mo2=1.9273 N3-C4=1.4526 N3-C54=1.4458 C4-N3=1.4526 C4-C5=1.5261 C4-H20=1.0973 C4-H21=1.1024 C5-C4=1.5261 C5-N6=1.4756 C5-H22=1.0934 C5-H23=1.0959 N6-Mo2=2.3313 N6-C5=1.4756 N6-C7=1.4690 N6-C9=1.4781 C7-N6=1.4690 C7-C8=1.5276 C7-H14=1.0941 C7-H15=1.0974 C8-N1=1.4410 C8-C7=1.5276 C8-H12=1.0987 C8-H13=1.1035 C9-N6=1.4781 C9-C10=1.5330 C9-H18=1.0923 C9-H19=1.0927 C10-C9=1.5330 C10-N11=1.4359 C10-H16=1.0940 C10-H17=1.1059 N11-Mo2=1.9776 N11-C10=1.4359 N11-C39=1.4379 H12-C8=1.0987 H13-C8=1.1035 H14-C7=1.0941 H15-C7=1.0974 H16-C10=1.0940 H17-C10=1.1059 H18-C9=1.0923 H19-C9=1.0927 H20-C4=1.0973 H21-C4=1.1024 H22-C5=1.0934 H23-C5=1.0959 C24-N1=1.4400 C24-Mo2=2.7724 C24-C25=1.5506 C24-H69=1.1036 C24-H70=1.0987 C25-C24=1.5506 C25-O26=1.4206 C25-H71=1.0952 C25-H72=1.0911 O26-C25=1.4206 O26-C27=1.3510 C27-O26=1.3510 C27-O28=1.2417 C27-C29=1.4469 O28-C27=1.2417 C29-C27=1.4469 C29-N30=1.3449 C29-C38=1.4283 N30-C29=1.3449 N30-C31=1.3202 C31-N30=1.3202 C31-N32=1.3092 C31-H73=1.0835 N32-C31=1.3092 N32-C33=1.3544 C33-N32=1.3544 C33-C34=1.4057 C33-C38=1.4258 C34-C33=1.4057 C34-C35=1.3729 C34-H74=1.0782 C35-C34=1.3729 C35-C36=1.3973 C35-H75=1.0789 C36-C35=1.3973 C36-C37=1.3766 C36-H76=1.0794 C37-C36=1.3766 C37-C38=1.4034 C37-H77=1.0785 C38-C29=1.4283 C38-C33=1.4258 C38-C37=1.4034 C39-N11=1.4379 C39-C40=1.5680 C39-H78=1.0982 C39-H79=1.0957 C40-C39=1.5680 C40-O41=1.4287 C40-H80=1.0977 C40-H81=1.0924 O41-C40=1.4287 O41-C42=1.4174 C42-Mo2=2.3884 C42-O41=1.4174 C42-O43=1.3575 C42-C44=1.5414 C42-N96=1.4580 O43-Mo2=1.9584 O43-C42=1.3575 C44-C42=1.5414 C44-N45=1.3197 C44-C53=1.4154 N45-C44=1.3197 N45-C46=1.3364 C46-N45=1.3364 C46-N47=1.3014 C46-H82=1.0749 N47-C46=1.3014 N47-C48=1.3512 C48-N47=1.3512 C48-C49=1.4089 C48-C53=1.4274 C49-C48=1.4089 C49-C50=1.3674 C49-H83=1.0784 C50-C49=1.3674 C50-C51=1.4040 C50-H84=1.0789 C51-C50=1.4040 C51-C52=1.3684 C51-H85=1.0789 C52-C51=1.3684 C52-C53=1.4110 C52-H86=1.0769 C53-C44=1.4154 C53-C48=1.4274 C53-C52=1.4110 C54-N3=1.4458 C54-C55=1.5327 C54-H87=1.0980 C54-H88=1.0956 C55-C54=1.5327 C55-O56=1.4295 C55-H89=1.0953 C55-H90=1.0927 O56-C55=1.4295 O56-C57=1.3462 C57-O56=1.3462 C57-O58=1.2209 C57-C59=1.4684 O58-C57=1.2209 C59-C57=1.4684 C59-N60=1.3347 C59-C68=1.4229 N60-C59=1.3347 N60-C61=1.3266 C61-N60=1.3266 C61-N62=1.3079 C61-H91=1.0827 N62-C61=1.3079 N62-C63=1.3531 C63-N62=1.3531 C63-C64=1.4051 C63-C68=1.4256 C64-C63=1.4051 C64-C65=1.3710 C64-H92=1.0782 C65-C64=1.3710 C65-C66=1.4000 C65-H93=1.0791 C66-C65=1.4000 C66-C67=1.3732 C66-H94=1.0796 C67-C66=1.3732 C67-C68=1.4044 C67-H95=1.0795 C68-C59=1.4229 C68-C63=1.4256 C68-C67=1.4044 H69-C24=1.1036 H70-C24=1.0987 H71-C25=1.0952 H72-C25=1.0911 H73-C31=1.0835 H74-C34=1.0782 H75-C35=1.0789 H76-C36=1.0794 H77-C37=1.0785 H78-C39=1.0982 H79-C39=1.0957 H80-C40=1.0977 H81-C40=1.0924 H82-C46=1.0749 H83-C49=1.0784 H84-C50=1.0789 H85-C51=1.0789 H86-C52=1.0769 H87-C54=1.0980 H88-C54=1.0956 H89-C55=1.0953 H90-C55=1.0927 H91-C61=1.0827 H92-C64=1.0782 H93-C65=1.0791 H94-C66=1.0796 H95-C67=1.0795 N96-Mo2=1.8795 N96-C42=1.4580 N96-N97=1.3789 N97-N96=1.3789 N97-H98=1.0107 N97-H99=1.0197 H98-N97=1.0107 H99-N97=1.0197 C H Rav=1.0899 sigma=0.0092 Rmin=1.0749 Rmax=1.1059 39 C C Rav=1.4370 sigma=0.0614 Rmin=1.3674 Rmax=1.5680 30 N H Rav=1.0152 sigma=0.0045 Rmin=1.0107 Rmax=1.0197 2 N C Rav=1.3861 sigma=0.0637 Rmin=1.3014 Rmax=1.4781 22 N N Rav=1.3789 sigma=0.0000 Rmin=1.3789 Rmax=1.3789 1 O C Rav=1.3570 sigma=0.0746 Rmin=1.2209 Rmax=1.4295 9 Mo C Rav=2.5804 sigma=0.1920 Rmin=2.3884 Rmax=2.7724 2 Mo N Rav=2.0065 sigma=0.1654 Rmin=1.8795 Rmax=2.3313 5 Mo O Rav=1.9584 sigma=0.0000 Rmin=1.9584 Rmax=1.9584 1 selected bond angles (degree) -------------------- C8-N1-Mo2=131.26 C24-N1-Mo2=110.54 C24-N1-C8=116.73 N3-Mo2-N1=101.04 N6-Mo2-N1= 71.56 N6-Mo2-N3= 79.13 N11-Mo2-N1=138.90 N11-Mo2-N3= 88.89 N11-Mo2-N6= 71.40 C24-Mo2-N1= 29.10 C24-Mo2-N3= 94.89 C24-Mo2-N6= 98.07 C24-Mo2-N11=167.98 C42-Mo2-N1=120.65 C42-Mo2-N3=125.58 C42-Mo2-N6=143.50 C42-Mo2-N11= 81.79 C42-Mo2-C24=104.98 O43-Mo2-N1=131.73 O43-Mo2-N3= 91.73 O43-Mo2-N6=156.55 O43-Mo2-N11= 87.02 O43-Mo2-C24=104.23 O43-Mo2-C42= 34.63 N96-Mo2-N1= 91.59 N96-Mo2-N3=163.17 N96-Mo2-N6=115.79 N96-Mo2-N11= 88.83 N96-Mo2-C24= 90.75 N96-Mo2-C42= 37.62 N96-Mo2-O43= 71.49 C4-N3-Mo2=119.15 C54-N3-Mo2=126.64 C54-N3-C4=112.30 C5-C4-N3=108.84 H20-C4-N3=111.13 H20-C4-C5=108.95 H21-C4-N3=109.27 H21-C4-C5=110.50 H21-C4-H20=108.14 N6-C5-C4=109.01 H22-C5-C4=108.10 H22-C5-N6=109.03 H23-C5-C4=111.23 H23-C5-N6=110.74 H23-C5-H22=108.66 C5-N6-Mo2=104.37 C7-N6-Mo2=108.49 C7-N6-C5=110.79 C9-N6-Mo2=112.20 C9-N6-C5=110.90 C9-N6-C7=109.96 C8-C7-N6=108.22 H14-C7-N6=107.82 H14-C7-C8=108.57 H15-C7-N6=111.09 H15-C7-C8=111.47 H15-C7-H14=109.56 C7-C8-N1=105.62 H12-C8-N1=111.94 H12-C8-C7=108.95 H13-C8-N1=110.65 H13-C8-C7=112.43 H13-C8-H12=107.30 C10-C9-N6=106.70 H18-C9-N6=109.48 H18-C9-C10=108.05 H19-C9-N6=111.21 H19-C9-C10=112.34 H19-C9-H18=108.98 N11-C10-C9=103.83 H16-C10-C9=110.70 H16-C10-N11=112.25 H17-C10-C9=110.50 H17-C10-N11=111.03 H17-C10-H16=108.50 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 85.26 N3-Mo2-N1-C24=279.89 N6-Mo2-N1-C8= 10.78 N6-Mo2-N1-C24=205.41 N11-Mo2-N1-C8=344.10 N11-Mo2-N1-C24=178.73 C24-Mo2-N1-C8=165.37 C42-Mo2-N1-C8=228.84 C42-Mo2-N1-C24= 63.47 O43-Mo2-N1-C8=187.70 O43-Mo2-N1-C24= 22.33 N96-Mo2-N1-C8=254.07 N96-Mo2-N1-C24= 88.70 C4-N3-Mo2-N1=280.12 C4-N3-Mo2-N6=348.68 C4-N3-Mo2-N11= 59.95 C4-N3-Mo2-C24=251.38 C4-N3-Mo2-C42=139.03 C4-N3-Mo2-O43=146.93 C4-N3-Mo2-N96=142.20 C54-N3-Mo2-N1=117.11 C54-N3-Mo2-N6=185.67 C54-N3-Mo2-N11=256.94 C54-N3-Mo2-C24= 88.37 C54-N3-Mo2-C42=336.02 C54-N3-Mo2-O43=343.92 C54-N3-Mo2-N96=339.18 C5-C4-N3-Mo2= 36.29 C5-C4-N3-C54=201.61 H20-C4-N3-Mo2=156.27 H20-C4-N3-C54=321.59 H21-C4-N3-Mo2=275.53 H21-C4-N3-C54= 80.86 N6-C5-C4-N3=310.93 N6-C5-C4-H20=189.60 N6-C5-C4-H21= 70.92 H22-C5-C4-N3= 69.32 H22-C5-C4-H20=307.99 H22-C5-C4-H21=189.31 H23-C5-C4-N3=188.53 H23-C5-C4-H20= 67.21 H23-C5-C4-H21=308.53 C5-N6-Mo2-N1= 89.66 C5-N6-Mo2-N3=344.02 C5-N6-Mo2-N11=251.51 C5-N6-Mo2-C24= 77.49 C5-N6-Mo2-C42=206.58 C5-N6-Mo2-O43=275.46 C5-N6-Mo2-N96=172.27 C7-N6-Mo2-N1=331.49 C7-N6-Mo2-N3=225.85 C7-N6-Mo2-N11=133.34 C7-N6-Mo2-C24=319.32 C7-N6-Mo2-C42= 88.42 C7-N6-Mo2-O43=157.29 C7-N6-Mo2-N96= 54.10 C9-N6-Mo2-N1=209.81 C9-N6-Mo2-N3=104.17 C9-N6-Mo2-N11= 11.66 C9-N6-Mo2-C24=197.64 C9-N6-Mo2-C42=326.73 C9-N6-Mo2-O43= 35.61 C9-N6-Mo2-N96=292.42 Mo2-N6-C5-C4= 37.94 Mo2-N6-C5-H22=280.13 Mo2-N6-C5-H23=160.63 C7-N6-C5-C4=154.52 C7-N6-C5-H22= 36.71 C7-N6-C5-H23=277.21 C9-N6-C5-C4=276.92 C9-N6-C5-H22=159.12 C9-N6-C5-H23= 39.61 C8-C7-N6-Mo2= 41.40 C8-C7-N6-C5=287.39 C8-C7-N6-C9=164.44 H14-C7-N6-Mo2=284.15 H14-C7-N6-C5=170.14 H14-C7-N6-C9= 47.19 H15-C7-N6-Mo2=164.09 H15-C7-N6-C5= 50.08 H15-C7-N6-C9=287.13 C7-C8-N1-Mo2= 8.96 C7-C8-N1-C24=173.61 H12-C8-N1-Mo2=127.40 H12-C8-N1-C24=292.04 H13-C8-N1-Mo2=247.03 H13-C8-N1-C24= 51.68 N1-C8-C7-N6=326.50 N1-C8-C7-H14= 83.28 N1-C8-C7-H15=204.05 H12-C8-C7-N6=206.09 H12-C8-C7-H14=322.86 H12-C8-C7-H15= 83.64 H13-C8-C7-N6= 87.28 H13-C8-C7-H14=204.05 H13-C8-C7-H15=324.82 C10-C9-N6-Mo2= 15.44 C10-C9-N6-C5=131.73 C10-C9-N6-C7=254.61 H18-C9-N6-Mo2=258.75 H18-C9-N6-C5= 15.03 H18-C9-N6-C7=137.92 H19-C9-N6-Mo2=138.27 H19-C9-N6-C5=254.55 H19-C9-N6-C7= 17.43 N11-C10-C9-N6=315.96 N11-C10-C9-H18= 73.60 N11-C10-C9-H19=193.85 H16-C10-C9-N6=195.31 H16-C10-C9-H18=312.95 H16-C10-C9-H19= 73.19 H17-C10-C9-N6= 75.08 H17-C10-C9-H18=192.72 H17-C10-C9-H19=312.97 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 279 : : # atomic orbitals 278 : : # shells 158 : : # electrons 299 : : 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 -168.3371486 -0.168337E+03 0.984E-05 0.03 0.0 T 2 -168.3371485 0.845579E-07 0.670E-04 0.03 15.0 T 3 -168.3371486 -0.829912E-07 0.152E-04 0.03 66.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7812966 -21.2602 ... ... ... ... 144 2.0000 -0.4083140 -11.1108 145 2.0000 -0.4030666 -10.9680 146 2.0000 -0.3998198 -10.8796 147 2.0000 -0.3931455 -10.6980 148 2.0000 -0.3893041 -10.5935 149 2.0000 -0.3780296 -10.2867 150 0.6301 -0.3443658 -9.3707 (HOMO) 151 0.3633 -0.3433264 -9.3424 (LUMO) 152 0.0066 -0.3390942 -9.2272 153 0.0000 -0.3306359 -8.9971 154 -0.2914332 -7.9303 155 -0.2822757 -7.6811 ... ... ... 278 1.8262163 49.6939 ------------------------------------------------------------- HL-Gap 0.0010394 Eh 0.0283 eV Fermi-level -0.3525979 Eh -9.5947 eV SCC (total) 0 d, 0 h, 0 min, 0.133 sec SCC setup ... 0 min, 0.003 sec ( 2.147%) Dispersion ... 0 min, 0.003 sec ( 2.293%) classical contributions ... 0 min, 0.000 sec ( 0.228%) integral evaluation ... 0 min, 0.015 sec ( 11.313%) iterations ... 0 min, 0.043 sec ( 32.672%) molecular gradient ... 0 min, 0.067 sec ( 50.177%) printout ... 0 min, 0.002 sec ( 1.142%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.226701576959 Eh :: :: total w/o Gsasa/hb -166.185801605895 Eh :: :: gradient norm 0.000746413442 Eh/a0 :: :: HOMO-LUMO gap 0.028282678631 eV :: ::.................................................:: :: SCC energy -168.337148556654 Eh :: :: -> isotropic ES 0.387366212482 Eh :: :: -> anisotropic ES -0.026659556122 Eh :: :: -> anisotropic XC 0.091371773162 Eh :: :: -> dispersion -0.173596968830 Eh :: :: -> Gsolv -0.141806473136 Eh :: :: -> Gelec -0.100906502073 Eh :: :: -> Gsasa -0.045423850935 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.097788706597 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000048 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00074 estimated CPU time 46.57 min estimated wall time 5.83 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.56 10.51 17.26 21.80 30.98 34.74 eigval : 41.97 44.42 50.07 57.19 57.80 62.08 eigval : 72.24 76.58 80.40 88.83 91.03 102.97 eigval : 103.13 110.86 115.30 122.42 134.82 137.46 eigval : 148.67 155.69 159.02 173.06 175.48 182.60 eigval : 185.39 197.66 200.75 204.40 214.53 224.85 eigval : 235.29 238.66 239.64 250.96 257.87 259.62 eigval : 266.22 275.64 282.49 292.86 302.11 310.26 eigval : 317.43 326.50 343.34 349.45 351.78 356.09 eigval : 368.71 370.44 381.12 389.76 402.61 405.15 eigval : 411.76 416.52 425.95 428.70 436.70 438.85 eigval : 442.29 452.13 460.26 462.41 475.29 486.29 eigval : 487.20 494.26 500.14 506.33 510.72 517.05 eigval : 521.96 532.46 542.69 546.81 552.35 552.92 eigval : 558.13 565.57 572.78 598.76 601.06 608.54 eigval : 612.41 616.03 637.93 644.80 649.98 662.70 eigval : 685.70 688.39 725.04 740.23 745.70 758.32 eigval : 762.82 769.40 769.59 773.15 773.91 790.70 eigval : 803.75 804.73 805.66 832.35 837.81 844.58 eigval : 853.27 867.05 868.05 869.23 870.68 879.29 eigval : 881.73 889.26 890.27 894.82 895.69 906.05 eigval : 906.98 914.04 918.60 923.44 923.97 928.08 eigval : 942.14 943.32 956.21 964.10 968.22 979.31 eigval : 980.46 989.92 997.70 1005.34 1008.43 1016.10 eigval : 1023.89 1027.63 1035.54 1037.32 1047.28 1051.26 eigval : 1053.73 1057.52 1071.31 1071.60 1073.71 1076.86 eigval : 1084.08 1087.88 1091.39 1107.90 1112.35 1113.89 eigval : 1117.40 1135.52 1136.92 1141.18 1144.02 1145.21 eigval : 1160.33 1173.52 1173.73 1174.80 1177.67 1186.21 eigval : 1190.20 1192.73 1201.72 1204.20 1207.13 1211.84 eigval : 1214.71 1216.60 1221.23 1222.23 1227.91 1229.52 eigval : 1231.91 1236.90 1239.13 1240.16 1247.18 1249.16 eigval : 1249.84 1254.86 1266.02 1268.22 1291.43 1291.90 eigval : 1295.28 1298.12 1300.06 1304.29 1308.63 1312.65 eigval : 1314.70 1317.91 1319.09 1321.95 1323.54 1326.34 eigval : 1328.51 1329.24 1336.44 1337.96 1341.28 1343.19 eigval : 1345.79 1371.32 1375.48 1383.24 1392.47 1408.53 eigval : 1409.75 1414.36 1422.86 1428.30 1429.71 1431.49 eigval : 1433.83 1442.92 1446.22 1449.52 1450.93 1452.82 eigval : 1456.65 1458.56 1461.61 1469.75 1481.73 1493.05 eigval : 1499.10 1523.51 1527.70 1535.58 1544.51 1578.49 eigval : 1584.11 1586.17 1598.67 1652.53 2780.99 2817.34 eigval : 2822.24 2832.53 2878.99 2885.85 2892.85 2899.15 eigval : 2901.99 2904.64 2915.62 2916.26 2924.17 2931.22 eigval : 2933.57 2936.81 2942.89 2954.53 2962.01 2962.24 eigval : 2965.33 2967.15 2976.59 2985.02 3037.88 3046.86 eigval : 3086.20 3088.02 3095.69 3095.77 3098.07 3101.44 eigval : 3103.14 3111.42 3112.00 3112.53 3113.20 3133.43 eigval : 3144.21 3230.52 3401.82 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7812971 -21.2602 ... ... ... ... 138 2.0000 -0.4408576 -11.9963 139 2.0000 -0.4354527 -11.8493 140 2.0000 -0.4336920 -11.8014 141 2.0000 -0.4321463 -11.7593 142 2.0000 -0.4301401 -11.7047 143 2.0000 -0.4274927 -11.6327 144 2.0000 -0.4083134 -11.1108 145 2.0000 -0.4030660 -10.9680 146 2.0000 -0.3998185 -10.8796 147 2.0000 -0.3931466 -10.6981 148 2.0000 -0.3893038 -10.5935 149 2.0000 -0.3780290 -10.2867 150 0.6304 -0.3443665 -9.3707 (HOMO) 151 0.3630 -0.3433251 -9.3424 (LUMO) 152 0.0066 -0.3390932 -9.2272 153 0.0000 -0.3306353 -8.9970 154 -0.2914328 -7.9303 155 -0.2822747 -7.6811 156 -0.2802549 -7.6261 157 -0.2779922 -7.5646 158 -0.2770470 -7.5388 159 -0.2726358 -7.4188 160 -0.2693373 -7.3290 161 -0.2537313 -6.9044 ... ... ... 278 1.8262170 49.6939 ------------------------------------------------------------- HL-Gap 0.0010414 Eh 0.0283 eV Fermi-level -0.3525977 Eh -9.5947 eV # Z covCN q C6AA α(0) 1 7 N 2.681 -0.262 26.781 7.686 2 42 Mo 6.584 0.787 346.617 38.292 3 7 N 2.676 -0.303 27.803 7.831 4 6 C 3.876 -0.012 20.749 6.477 5 6 C 3.807 -0.041 21.310 6.571 6 7 N 3.470 -0.098 23.145 7.145 7 6 C 3.792 -0.031 21.132 6.546 8 6 C 3.787 -0.002 20.634 6.470 9 6 C 3.782 -0.043 21.360 6.584 10 6 C 3.870 -0.006 20.647 6.461 11 7 N 2.684 -0.271 27.005 7.718 12 1 H 0.923 0.067 2.123 2.279 13 1 H 0.923 0.073 2.048 2.238 14 1 H 0.924 0.091 1.869 2.138 15 1 H 0.924 0.109 1.701 2.040 16 1 H 0.924 0.093 1.852 2.128 17 1 H 0.922 0.056 2.245 2.343 18 1 H 0.924 0.112 1.677 2.025 19 1 H 0.924 0.104 1.747 2.067 20 1 H 0.924 0.087 1.911 2.162 21 1 H 0.923 0.081 1.974 2.197 22 1 H 0.924 0.095 1.835 2.118 23 1 H 0.924 0.113 1.675 2.024 24 6 C 4.028 -0.023 20.906 6.495 25 6 C 3.695 0.064 19.664 6.344 26 8 O 1.705 -0.291 18.832 5.859 27 6 C 2.727 0.322 21.523 7.595 28 8 O 0.856 -0.542 24.745 6.669 29 6 C 2.957 0.087 26.056 8.373 30 7 N 1.841 -0.346 29.828 8.094 31 6 C 2.891 0.175 24.237 8.072 32 7 N 1.838 -0.308 28.842 7.959 33 6 C 2.987 0.106 25.651 8.308 34 6 C 2.920 -0.059 29.469 8.902 35 6 C 2.915 -0.036 28.886 8.813 36 6 C 2.916 -0.043 29.074 8.842 37 6 C 2.914 -0.073 29.826 8.955 38 6 C 2.973 -0.020 28.500 8.757 39 6 C 3.803 -0.001 20.595 6.461 40 6 C 3.680 0.075 19.529 6.330 41 8 O 1.698 -0.378 20.418 6.101 42 6 C 4.403 0.391 14.930 5.487 43 8 O 1.653 -0.474 22.335 6.380 44 6 C 2.960 0.148 24.787 8.166 45 7 N 1.844 -0.344 29.786 8.088 46 6 C 2.891 0.211 23.542 7.955 47 7 N 1.839 -0.371 30.535 8.189 48 6 C 2.990 0.114 25.473 8.279 49 6 C 2.919 -0.054 29.336 8.882 50 6 C 2.916 -0.023 28.584 8.767 51 6 C 2.916 -0.030 28.757 8.794 52 6 C 2.913 -0.051 29.255 8.869 53 6 C 2.973 -0.051 29.268 8.874 54 6 C 3.810 0.005 20.492 6.444 55 6 C 3.700 0.063 19.675 6.343 56 8 O 1.704 -0.264 18.374 5.787 57 6 C 2.726 0.330 21.393 7.572 58 8 O 0.856 -0.470 23.141 6.450 59 6 C 2.963 0.097 25.838 8.338 60 7 N 1.839 -0.324 29.255 8.016 61 6 C 2.896 0.171 24.321 8.086 62 7 N 1.837 -0.315 29.010 7.982 63 6 C 2.988 0.118 25.390 8.265 64 6 C 2.919 -0.054 29.334 8.882 65 6 C 2.916 -0.028 28.711 8.787 66 6 C 2.917 -0.035 28.860 8.809 67 6 C 2.914 -0.058 29.447 8.898 68 6 C 2.976 -0.002 28.060 8.689 69 1 H 0.923 0.065 2.140 2.288 70 1 H 0.926 0.146 1.420 1.863 71 1 H 0.924 0.071 2.078 2.254 72 1 H 0.924 0.079 1.986 2.204 73 1 H 0.925 0.028 2.611 2.527 74 1 H 0.926 0.066 2.127 2.281 75 1 H 0.926 0.068 2.111 2.272 76 1 H 0.926 0.051 2.303 2.373 77 1 H 0.926 0.028 2.612 2.527 78 1 H 0.923 0.069 2.101 2.267 79 1 H 0.924 0.079 1.994 2.208 80 1 H 0.924 0.042 2.420 2.433 81 1 H 0.924 0.079 1.987 2.205 82 1 H 0.926 0.143 1.440 1.877 83 1 H 0.926 0.060 2.204 2.322 84 1 H 0.926 0.080 1.982 2.201 85 1 H 0.926 0.076 2.023 2.224 86 1 H 0.926 0.058 2.217 2.329 87 1 H 0.923 0.077 2.015 2.220 88 1 H 0.924 0.073 2.054 2.241 89 1 H 0.924 0.073 2.057 2.243 90 1 H 0.924 0.088 1.895 2.153 91 1 H 0.925 0.033 2.539 2.492 92 1 H 0.926 0.064 2.151 2.293 93 1 H 0.926 0.072 2.068 2.249 94 1 H 0.926 0.059 2.209 2.324 95 1 H 0.926 0.036 2.498 2.471 96 7 N 2.751 -0.195 25.228 7.460 97 7 N 2.713 -0.388 30.038 8.140 98 1 H 0.860 0.214 1.039 1.596 99 1 H 0.860 0.298 0.721 1.330 Mol. C6AA /au·bohr⁶ : 129409.321739 Mol. C8AA /au·bohr⁸ : 3444123.894487 Mol. α(0) /au : 564.412690 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 3.371 -- 2 Mo 1.128 24 C 1.018 8 C 1.005 2 42 Mo 6.957 -- 1 N 1.128 96 N 1.040 11 N 1.026 3 N 1.002 43 O 0.786 6 N 0.492 97 N 0.196 3 7 N 3.319 -- 54 C 1.014 2 Mo 1.002 4 C 0.999 96 N 0.101 4 6 C 3.975 -- 3 N 0.999 5 C 0.991 20 H 0.955 21 H 0.935 5 6 C 3.952 -- 4 C 0.991 6 N 0.957 23 H 0.956 22 H 0.944 6 7 N 3.536 -- 7 C 0.970 9 C 0.959 5 C 0.957 2 Mo 0.492 7 6 C 3.960 -- 8 C 0.988 6 N 0.970 15 H 0.957 14 H 0.951 8 6 C 3.980 -- 1 N 1.005 7 C 0.988 12 H 0.945 13 H 0.942 9 6 C 3.948 -- 10 C 0.979 6 N 0.959 19 H 0.959 18 H 0.955 10 6 C 3.979 -- 11 N 1.007 9 C 0.979 16 H 0.956 17 H 0.927 11 7 N 3.277 -- 2 Mo 1.026 39 C 1.013 10 C 1.007 12 1 H 0.994 -- 8 C 0.945 13 1 H 0.993 -- 8 C 0.942 14 1 H 0.991 -- 7 C 0.951 15 1 H 0.987 -- 7 C 0.957 16 1 H 0.991 -- 10 C 0.956 17 1 H 0.996 -- 10 C 0.927 18 1 H 0.987 -- 9 C 0.955 19 1 H 0.988 -- 9 C 0.959 20 1 H 0.991 -- 4 C 0.955 21 1 H 0.992 -- 4 C 0.935 22 1 H 0.990 -- 5 C 0.944 23 1 H 0.986 -- 5 C 0.956 24 6 C 3.973 -- 1 N 1.018 25 C 0.964 69 H 0.937 70 H 0.888 25 6 C 3.919 -- 72 H 0.969 24 C 0.964 71 H 0.955 26 O 0.949 26 8 O 2.249 -- 27 C 1.093 25 C 0.949 28 O 0.130 27 6 C 3.801 -- 28 O 1.509 29 C 1.093 26 O 1.093 28 8 O 1.823 -- 27 C 1.509 26 O 0.130 29 6 C 3.835 -- 30 N 1.321 38 C 1.208 27 C 1.093 30 7 N 2.928 -- 31 C 1.397 29 C 1.321 31 6 C 3.955 -- 32 N 1.467 30 N 1.397 73 H 0.955 32 7 N 2.918 -- 31 C 1.467 33 C 1.260 33 6 C 3.960 -- 34 C 1.292 32 N 1.260 38 C 1.231 34 6 C 3.944 -- 35 C 1.513 33 C 1.292 74 H 0.966 37 C 0.102 35 6 C 3.959 -- 34 C 1.513 36 C 1.355 75 H 0.967 36 6 C 3.955 -- 37 C 1.500 35 C 1.355 76 H 0.969 37 6 C 3.950 -- 36 C 1.500 38 C 1.316 77 H 0.963 34 C 0.102 38 6 C 3.972 -- 37 C 1.316 33 C 1.231 29 C 1.208 39 6 C 3.979 -- 11 N 1.013 79 H 0.960 40 C 0.952 78 H 0.946 40 6 C 3.920 -- 81 H 0.969 80 H 0.969 39 C 0.952 41 O 0.946 41 8 O 2.079 -- 40 C 0.946 42 C 0.919 42 6 C 3.931 -- 43 O 1.037 96 N 0.928 41 O 0.919 44 C 0.898 43 8 O 2.120 -- 42 C 1.037 2 Mo 0.786 44 6 C 3.937 -- 45 N 1.471 53 C 1.259 42 C 0.898 45 7 N 3.065 -- 44 C 1.471 46 C 1.303 46 6 C 3.913 -- 47 N 1.509 45 N 1.303 82 H 0.923 47 7 N 3.016 -- 46 C 1.509 48 C 1.271 48 6 C 3.968 -- 49 C 1.274 47 N 1.271 53 C 1.228 49 6 C 3.979 -- 50 C 1.551 48 C 1.274 83 H 0.966 52 C 0.115 50 6 C 3.976 -- 49 C 1.551 51 C 1.320 84 H 0.965 51 6 C 3.981 -- 52 C 1.554 50 C 1.320 85 H 0.966 52 6 C 3.976 -- 51 C 1.554 53 C 1.275 86 H 0.960 49 C 0.115 53 6 C 3.985 -- 52 C 1.275 44 C 1.259 48 C 1.228 54 6 C 3.980 -- 3 N 1.014 55 C 0.975 88 H 0.961 87 H 0.929 55 6 C 3.908 -- 54 C 0.975 89 H 0.965 90 H 0.961 56 O 0.928 56 8 O 2.305 -- 57 C 1.105 55 C 0.928 58 O 0.154 57 6 C 3.861 -- 58 O 1.639 56 O 1.105 59 C 1.031 58 8 O 1.917 -- 57 C 1.639 56 O 0.154 59 6 C 3.862 -- 60 N 1.376 68 C 1.227 57 C 1.031 60 7 N 2.972 -- 59 C 1.376 61 C 1.371 61 6 C 3.956 -- 62 N 1.480 60 N 1.371 91 H 0.955 62 7 N 2.957 -- 61 C 1.480 63 C 1.264 63 6 C 3.960 -- 64 C 1.287 62 N 1.264 68 C 1.223 64 6 C 3.957 -- 65 C 1.526 63 C 1.287 92 H 0.966 67 C 0.107 65 6 C 3.962 -- 64 C 1.526 66 C 1.341 93 H 0.967 66 6 C 3.966 -- 67 C 1.521 65 C 1.341 94 H 0.968 67 6 C 3.956 -- 66 C 1.521 68 C 1.302 95 H 0.965 64 C 0.107 68 6 C 3.978 -- 67 C 1.302 59 C 1.227 63 C 1.223 69 1 H 0.995 -- 24 C 0.937 70 1 H 0.978 -- 24 C 0.888 71 1 H 0.993 -- 25 C 0.955 72 1 H 0.992 -- 25 C 0.969 73 1 H 0.998 -- 31 C 0.955 74 1 H 0.995 -- 34 C 0.966 75 1 H 0.995 -- 35 C 0.967 76 1 H 0.997 -- 36 C 0.969 77 1 H 0.999 -- 37 C 0.963 78 1 H 0.994 -- 39 C 0.946 79 1 H 0.993 -- 39 C 0.960 80 1 H 0.998 -- 40 C 0.969 81 1 H 0.993 -- 40 C 0.969 82 1 H 0.979 -- 46 C 0.923 83 1 H 0.996 -- 49 C 0.966 84 1 H 0.993 -- 50 C 0.965 85 1 H 0.994 -- 51 C 0.966 86 1 H 0.997 -- 52 C 0.960 87 1 H 0.993 -- 54 C 0.929 88 1 H 0.993 -- 54 C 0.961 89 1 H 0.993 -- 55 C 0.965 90 1 H 0.991 -- 55 C 0.961 91 1 H 0.998 -- 61 C 0.955 92 1 H 0.995 -- 64 C 0.966 93 1 H 0.994 -- 65 C 0.967 94 1 H 0.996 -- 66 C 0.968 95 1 H 0.998 -- 67 C 0.965 96 7 N 3.350 -- 97 N 1.073 2 Mo 1.040 42 C 0.928 3 N 0.101 97 7 N 3.104 -- 96 N 1.073 98 H 0.911 99 H 0.825 2 Mo 0.196 98 1 H 0.951 -- 97 N 0.911 99 1 H 0.911 -- 97 N 0.825 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.870 -4.312 3.775 full: 8.101 -4.358 3.264 24.810 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -133.988 110.864 -59.478 120.963 -15.240 193.465 q+dip: -127.752 111.303 -56.438 110.882 -12.175 184.191 full: -129.380 116.057 -51.150 107.034 -15.371 180.530 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 869.7809274 center of mass at/Å : -4.4391713 2.6965527 4.2297796 moments of inertia/u·Å² : 0.6780530E+04 0.1103149E+05 0.1198988E+05 rotational constants/cm⁻¹ : 0.2486182E-02 0.1528137E-02 0.1405988E-02 * 104 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9171262 2 42 Mo 3 7 N 1.9272692 3 7 N 4 6 C 1.4526349 4 6 C 5 6 C 1.5261251 5 6 C 6 7 N 1.4755776 6 7 N 7 6 C 1.4690112 1 7 N 8 6 C 1.4409772 7 6 C 8 6 C 1.5276041 6 7 N 9 6 C 1.4780529 9 6 C 10 6 C 1.5329867 2 42 Mo 11 7 N 1.9775774 (max) 10 6 C 11 7 N 1.4358599 8 6 C 12 1 H 1.0987378 8 6 C 13 1 H 1.1035241 7 6 C 14 1 H 1.0941298 7 6 C 15 1 H 1.0974160 10 6 C 16 1 H 1.0940194 10 6 C 17 1 H 1.1058844 9 6 C 18 1 H 1.0922617 9 6 C 19 1 H 1.0926701 4 6 C 20 1 H 1.0973226 4 6 C 21 1 H 1.1023902 5 6 C 22 1 H 1.0933784 5 6 C 23 1 H 1.0958867 1 7 N 24 6 C 1.4400125 24 6 C 25 6 C 1.5505503 25 6 C 26 8 O 1.4205818 26 8 O 27 6 C 1.3510248 27 6 C 28 8 O 1.2416681 29 6 C 30 7 N 1.3448609 30 7 N 31 6 C 1.3201837 31 6 C 32 7 N 1.3092381 32 7 N 33 6 C 1.3544051 33 6 C 34 6 C 1.4056874 34 6 C 35 6 C 1.3729292 35 6 C 36 6 C 1.3972912 36 6 C 37 6 C 1.3765736 29 6 C 38 6 C 1.4283411 33 6 C 38 6 C 1.4258344 37 6 C 38 6 C 1.4033864 11 7 N 39 6 C 1.4379098 40 6 C 41 8 O 1.4286656 41 8 O 42 6 C 1.4173758 2 42 Mo 43 8 O 1.9583789 42 6 C 43 8 O 1.3574684 44 6 C 45 7 N 1.3197450 45 7 N 46 6 C 1.3363804 46 6 C 47 7 N 1.3013728 47 7 N 48 6 C 1.3512238 48 6 C 49 6 C 1.4088711 49 6 C 50 6 C 1.3674055 50 6 C 51 6 C 1.4039868 51 6 C 52 6 C 1.3683876 44 6 C 53 6 C 1.4154410 48 6 C 53 6 C 1.4274479 52 6 C 53 6 C 1.4110416 3 7 N 54 6 C 1.4457980 54 6 C 55 6 C 1.5327232 55 6 C 56 8 O 1.4294827 56 8 O 57 6 C 1.3461650 57 6 C 58 8 O 1.2209283 59 6 C 60 7 N 1.3346578 60 7 N 61 6 C 1.3265691 61 6 C 62 7 N 1.3078790 62 7 N 63 6 C 1.3530520 63 6 C 64 6 C 1.4051081 64 6 C 65 6 C 1.3710375 65 6 C 66 6 C 1.4000199 66 6 C 67 6 C 1.3731587 59 6 C 68 6 C 1.4229220 63 6 C 68 6 C 1.4255647 67 6 C 68 6 C 1.4043895 24 6 C 69 1 H 1.1036180 24 6 C 70 1 H 1.0987340 25 6 C 71 1 H 1.0952279 25 6 C 72 1 H 1.0911308 31 6 C 73 1 H 1.0835024 34 6 C 74 1 H 1.0781600 35 6 C 75 1 H 1.0789347 36 6 C 76 1 H 1.0794150 37 6 C 77 1 H 1.0785084 39 6 C 78 1 H 1.0982234 39 6 C 79 1 H 1.0957082 40 6 C 80 1 H 1.0977136 40 6 C 81 1 H 1.0924299 46 6 C 82 1 H 1.0748700 49 6 C 83 1 H 1.0784166 50 6 C 84 1 H 1.0788700 51 6 C 85 1 H 1.0788802 52 6 C 86 1 H 1.0769441 54 6 C 87 1 H 1.0979764 54 6 C 88 1 H 1.0955883 55 6 C 89 1 H 1.0952866 55 6 C 90 1 H 1.0927134 61 6 C 91 1 H 1.0827411 64 6 C 92 1 H 1.0782234 65 6 C 93 1 H 1.0790876 66 6 C 94 1 H 1.0795809 67 6 C 95 1 H 1.0794759 2 42 Mo 96 7 N 1.8795066 42 6 C 96 7 N 1.4579741 96 7 N 97 7 N 1.3788624 97 7 N 98 1 H 1.0107000 (min) 97 7 N 99 1 H 1.0196902 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0899380 1.1058844 1.0748700 6 C 6 C 26 1.4263390 1.5505503 1.3674055 1 H 7 N 2 1.0151951 1.0196902 1.0107000 6 C 7 N 22 1.3860625 1.4780529 1.3013728 7 N 7 N 1 1.3788624 1.3788624 1.3788624 6 C 8 O 9 1.3570401 1.4294827 1.2209283 7 N 42 Mo 4 1.9253699 1.9775774 1.8795066 8 O 42 Mo 1 1.9583789 1.9583789 1.9583789 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -13.56 10.51 17.26 21.80 30.98 34.74 eigval : 41.97 44.42 50.07 57.19 57.80 62.08 eigval : 72.24 76.58 80.40 88.83 91.03 102.97 eigval : 103.13 110.86 115.30 122.42 134.82 137.46 eigval : 148.67 155.69 159.02 173.06 175.48 182.60 eigval : 185.39 197.66 200.75 204.40 214.53 224.85 eigval : 235.29 238.66 239.64 250.96 257.87 259.62 eigval : 266.22 275.64 282.49 292.86 302.11 310.26 eigval : 317.43 326.50 343.34 349.45 351.78 356.09 eigval : 368.71 370.44 381.12 389.76 402.61 405.15 eigval : 411.76 416.52 425.95 428.70 436.70 438.85 eigval : 442.29 452.13 460.26 462.41 475.29 486.29 eigval : 487.20 494.26 500.14 506.33 510.72 517.05 eigval : 521.96 532.46 542.69 546.81 552.35 552.92 eigval : 558.13 565.57 572.78 598.76 601.06 608.54 eigval : 612.41 616.03 637.93 644.80 649.98 662.70 eigval : 685.70 688.39 725.04 740.23 745.70 758.32 eigval : 762.82 769.40 769.59 773.15 773.91 790.70 eigval : 803.75 804.73 805.66 832.35 837.81 844.58 eigval : 853.27 867.05 868.05 869.23 870.68 879.29 eigval : 881.73 889.26 890.27 894.82 895.69 906.05 eigval : 906.98 914.04 918.60 923.44 923.97 928.08 eigval : 942.14 943.32 956.21 964.10 968.22 979.31 eigval : 980.46 989.92 997.70 1005.34 1008.43 1016.10 eigval : 1023.89 1027.63 1035.54 1037.32 1047.28 1051.26 eigval : 1053.73 1057.52 1071.31 1071.60 1073.71 1076.86 eigval : 1084.08 1087.88 1091.39 1107.90 1112.35 1113.89 eigval : 1117.40 1135.52 1136.92 1141.18 1144.02 1145.21 eigval : 1160.33 1173.52 1173.73 1174.80 1177.67 1186.21 eigval : 1190.20 1192.73 1201.72 1204.20 1207.13 1211.84 eigval : 1214.71 1216.60 1221.23 1222.23 1227.91 1229.52 eigval : 1231.91 1236.90 1239.13 1240.16 1247.18 1249.16 eigval : 1249.84 1254.86 1266.02 1268.22 1291.43 1291.90 eigval : 1295.28 1298.12 1300.06 1304.29 1308.63 1312.65 eigval : 1314.70 1317.91 1319.09 1321.95 1323.54 1326.34 eigval : 1328.51 1329.24 1336.44 1337.96 1341.28 1343.19 eigval : 1345.79 1371.32 1375.48 1383.24 1392.47 1408.53 eigval : 1409.75 1414.36 1422.86 1428.30 1429.71 1431.49 eigval : 1433.83 1442.92 1446.22 1449.52 1450.93 1452.82 eigval : 1456.65 1458.56 1461.61 1469.75 1481.73 1493.05 eigval : 1499.10 1523.51 1527.70 1535.58 1544.51 1578.49 eigval : 1584.11 1586.17 1598.67 1652.53 2780.99 2817.34 eigval : 2822.24 2832.53 2878.99 2885.85 2892.85 2899.15 eigval : 2901.99 2904.64 2915.62 2916.26 2924.17 2931.22 eigval : 2933.57 2936.81 2942.89 2954.53 2962.01 2962.24 eigval : 2965.33 2967.15 2976.59 2985.02 3037.88 3046.86 eigval : 3086.20 3088.02 3095.69 3095.77 3098.07 3101.44 eigval : 3103.14 3111.42 3112.00 3112.53 3113.20 3133.43 eigval : 3144.21 3230.52 3401.82 reduced masses (amu) 1: 19.71 2: 14.89 3: 20.11 4: 23.66 5: 14.60 6: 17.09 7: 13.22 8: 11.84 9: 12.96 10: 11.97 11: 12.51 12: 11.61 13: 13.32 14: 13.94 15: 13.20 16: 12.02 17: 16.92 18: 14.55 19: 13.70 20: 14.74 21: 16.35 22: 13.55 23: 16.81 24: 15.07 25: 13.28 26: 14.52 27: 12.82 28: 12.44 29: 11.35 30: 11.31 31: 13.70 32: 14.74 33: 16.49 34: 12.50 35: 13.53 36: 11.73 37: 14.91 38: 12.37 39: 13.93 40: 14.84 41: 14.78 42: 21.70 43: 13.93 44: 16.67 45: 12.16 46: 17.51 47: 13.54 48: 16.21 49: 17.01 50: 12.99 51: 17.01 52: 12.41 53: 12.03 54: 17.04 55: 16.98 56: 13.15 57: 17.75 58: 13.36 59: 15.03 60: 12.23 61: 23.66 62: 13.57 63: 12.48 64: 14.38 65: 13.13 66: 17.45 67: 10.46 68: 14.23 69: 10.22 70: 10.36 71: 10.19 72: 10.87 73: 10.34 74: 10.22 75: 11.36 76: 11.61 77: 11.77 78: 13.21 79: 12.84 80: 11.36 81: 12.22 82: 14.68 83: 12.21 84: 11.93 85: 12.53 86: 10.96 87: 14.54 88: 10.40 89: 12.33 90: 12.30 91: 14.84 92: 14.96 93: 10.73 94: 11.15 95: 11.35 96: 11.09 97: 11.29 98: 13.06 99: 12.22 100: 12.12 101: 11.82 102: 11.67 103: 11.97 104: 11.35 105: 11.86 106: 11.91 107: 11.97 108: 12.18 109: 11.15 110: 4.64 111: 4.97 112: 11.24 113: 5.30 114: 6.55 115: 11.40 116: 11.38 117: 11.39 118: 5.79 119: 9.59 120: 7.69 121: 8.79 122: 9.22 123: 7.57 124: 4.16 125: 3.85 126: 3.80 127: 4.56 128: 7.40 129: 9.60 130: 9.03 131: 10.16 132: 3.88 133: 4.05 134: 3.86 135: 3.22 136: 5.80 137: 7.43 138: 3.39 139: 11.07 140: 9.01 141: 8.70 142: 10.75 143: 8.90 144: 11.21 145: 9.53 146: 8.03 147: 6.92 148: 3.77 149: 7.91 150: 7.38 151: 8.78 152: 9.10 153: 9.66 154: 9.20 155: 9.19 156: 11.56 157: 10.79 158: 8.16 159: 6.32 160: 6.28 161: 8.61 162: 6.48 163: 9.65 164: 9.58 165: 9.66 166: 10.47 167: 8.61 168: 7.24 169: 9.14 170: 8.89 171: 8.70 172: 6.38 173: 5.14 174: 5.41 175: 5.67 176: 6.63 177: 3.21 178: 3.12 179: 3.05 180: 7.95 181: 7.58 182: 6.88 183: 5.64 184: 4.66 185: 6.41 186: 6.96 187: 7.77 188: 7.37 189: 7.16 190: 6.72 191: 5.73 192: 5.22 193: 6.03 194: 4.35 195: 4.96 196: 4.18 197: 5.00 198: 3.97 199: 3.69 200: 5.53 201: 9.11 202: 5.86 203: 5.64 204: 9.82 205: 9.78 206: 10.83 207: 3.77 208: 3.79 209: 8.87 210: 3.76 211: 4.61 212: 4.33 213: 8.87 214: 3.69 215: 3.91 216: 8.68 217: 2.85 218: 4.07 219: 4.86 220: 8.94 221: 3.96 222: 10.96 223: 10.27 224: 10.20 225: 10.74 226: 10.80 227: 2.22 228: 2.39 229: 2.07 230: 7.71 231: 9.67 232: 4.00 233: 1.92 234: 10.43 235: 2.06 236: 1.95 237: 2.02 238: 7.63 239: 5.08 240: 1.93 241: 1.96 242: 11.26 243: 1.93 244: 11.44 245: 1.92 246: 11.03 247: 11.35 248: 11.65 249: 11.50 250: 11.74 251: 12.25 252: 11.91 253: 12.17 254: 11.68 255: 11.49 256: 13.33 257: 1.72 258: 1.73 259: 1.82 260: 1.78 261: 1.76 262: 1.59 263: 1.73 264: 1.74 265: 1.77 266: 1.64 267: 1.73 268: 1.69 269: 1.67 270: 1.76 271: 1.67 272: 1.71 273: 1.71 274: 1.77 275: 1.71 276: 1.74 277: 1.77 278: 1.78 279: 1.78 280: 1.75 281: 1.77 282: 1.77 283: 1.77 284: 1.77 285: 1.81 286: 1.78 287: 1.83 288: 1.87 289: 1.83 290: 1.84 291: 1.88 292: 1.89 293: 1.88 294: 1.84 295: 1.86 296: 1.74 297: 1.87 IR intensities (km·mol⁻¹) 1: 0.06 2: 1.45 3: 2.51 4: 1.06 5: 10.51 6: 3.62 7: 0.67 8: 0.34 9: 10.82 10: 0.51 11: 0.21 12: 4.44 13: 3.65 14: 5.68 15: 0.87 16: 16.77 17: 10.81 18: 4.32 19: 3.23 20: 6.11 21: 2.75 22: 4.78 23: 5.98 24: 4.58 25: 3.76 26: 11.47 27: 8.59 28: 10.27 29: 6.34 30: 3.25 31: 1.87 32: 6.17 33: 7.75 34: 7.01 35: 0.99 36: 8.26 37: 6.58 38: 4.55 39: 13.64 40: 7.00 41: 2.11 42: 19.61 43: 26.41 44: 14.20 45: 2.52 46: 8.92 47: 13.08 48: 15.40 49: 8.41 50: 5.24 51: 1.01 52: 7.82 53: 30.93 54: 14.47 55: 9.47 56: 48.78 57: 9.93 58: 37.06 59: 4.11 60: 6.29 61: 1.12 62: 7.21 63: 3.13 64: 16.74 65: 13.03 66: 44.89 67: 4.72 68: 20.01 69: 0.51 70: 16.42 71: 10.11 72: 13.35 73: 30.85 74: 5.34 75: 4.84 76: 7.19 77: 21.65 78: 26.74 79: 6.63 80: 27.22 81: 58.06 82: 25.64 83: 13.43 84: 12.96 85: 2.45 86: 27.90 87: 34.22 88: 7.34 89: 19.60 90: 9.06 91: 98.78 92: 35.48 93: 9.85 94: 4.04 95: 31.52 96: 12.41 97: 1.62 98: 12.17 99: 92.44 100: 48.52 101: 11.91 102: 20.60 103: 12.21 104: 6.96 105: 5.18 106: 16.20 107: 2.25 108: 75.54 109: 7.38 110: 89.83 111: 42.67 112: 11.79 113: 32.19 114: 22.99 115: 63.64 116: 12.98 117: 5.02 118: 57.07 119: 47.53 120: 19.26 121: 49.78 122: 35.53 123: 4.60 124: 2.37 125: 4.42 126: 0.28 127: 7.65 128: 49.99 129: 43.97 130: 12.90 131: 70.65 132: 11.22 133: 7.80 134: 1.12 135: 3.87 136: 73.90 137:111.66 138: 0.82 139:228.25 140: 97.59 141: 29.63 142:722.19 143: 53.07 144:333.76 145:168.34 146: 36.92 147:797.18 148: 5.22 149: 78.86 150: 53.15 151: 56.93 152: 40.23 153:190.19 154:150.48 155:140.66 156:392.16 157:109.75 158: 26.84 159: 11.50 160: 45.41 161: 67.51 162: 16.44 163:366.97 164:621.07 165:923.23 166: 94.08 167:188.02 168: 55.30 169:314.43 170: 96.97 171: 71.79 172: 7.18 173: 47.37 174: 73.15 175: 28.34 176:181.88 177: 20.51 178:270.23 179: 17.75 180: 81.64 181: 56.97 182: 8.05 183:314.56 184: 76.68 185:285.33 186: 61.37 187: 61.63 188: 97.99 189: 45.61 190:236.22 191:242.15 192: 24.83 193: 22.92 194: 23.14 195: 4.20 196:101.80 197: 56.98 198:105.15 199: 38.11 200: 24.40 201: 33.06 202:102.29 203: 28.85 204: 24.33 205:143.27 206:173.13 207: 27.74 208: 6.06 209:****** 210: 40.00 211:171.35 212: 18.68 213: 4.87 214: 17.08 215: 19.11 216: 93.79 217: 15.02 218: 43.79 219: 5.19 220: 18.64 221: 2.76 222:174.94 223: 91.76 224: 50.96 225: 42.25 226: 20.70 227: 34.98 228:106.77 229: 37.48 230:409.25 231:194.64 232: 55.03 233: 2.28 234: 6.92 235: 14.84 236: 15.97 237: 29.49 238:249.48 239: 89.74 240: 13.70 241: 19.26 242:536.60 243: 11.65 244:172.54 245: 38.84 246:466.78 247:257.39 248: 23.62 249:704.57 250:371.60 251:345.17 252:331.59 253:566.26 254:149.33 255: 6.56 256:****** 257: 42.37 258: 30.77 259: 61.08 260: 14.80 261: 46.48 262:185.61 263: 23.05 264: 13.39 265: 16.02 266: 83.88 267: 33.34 268: 78.93 269: 45.31 270: 41.52 271:239.99 272: 36.57 273: 39.69 274: 39.84 275: 7.35 276:264.66 277: 24.91 278: 23.09 279: 2.89 280: 37.53 281: 92.49 282:121.72 283: 5.76 284: 13.57 285: 20.14 286: 3.34 287: 17.54 288: 25.85 289: 27.43 290: 45.08 291:180.19 292: 27.19 293: 8.96 294: 21.06 295: 54.10 296:153.07 297:100.09 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: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 13.556187741639077 ................................................... : SETUP : :.................................................: : # frequencies 291 : : # 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 13.56 -2.20827 ( 0.54%) -1.44316 ( 99.46%) -1.44727 2 10.51 -2.35878 ( 0.20%) -1.51843 ( 99.80%) -1.52007 3 17.26 -2.06510 ( 1.40%) -1.37155 ( 98.60%) -1.38127 4 21.80 -1.92693 ( 3.49%) -1.30242 ( 96.51%) -1.32421 5 30.98 -1.71908 ( 12.84%) -1.19836 ( 87.16%) -1.26523 6 34.74 -1.65138 ( 18.89%) -1.16445 ( 81.11%) -1.25644 7 41.97 -1.53963 ( 33.17%) -1.10842 ( 66.83%) -1.25145 8 44.42 -1.50614 ( 38.38%) -1.09161 ( 61.62%) -1.25070 9 50.07 -1.43546 ( 50.14%) -1.05612 ( 49.86%) -1.24633 10 57.19 -1.35710 ( 63.13%) -1.01672 ( 36.87%) -1.23159 11 57.80 -1.35090 ( 64.10%) -1.01360 ( 35.90%) -1.22982 12 62.08 -1.30883 ( 70.39%) -0.99242 ( 29.61%) -1.21513 13 72.24 -1.21980 ( 81.34%) -0.94752 ( 18.66%) -1.16899 14 76.58 -1.18566 ( 84.62%) -0.93026 ( 15.38%) -1.14638 15 80.40 -1.15716 ( 86.99%) -0.91584 ( 13.01%) -1.12576 16 88.83 -1.09888 ( 90.88%) -0.88629 ( 9.12%) -1.07949 17 91.03 -1.08460 ( 91.66%) -0.87904 ( 8.34%) -1.06745 18 102.97 -1.01292 ( 94.73%) -0.84254 ( 5.27%) -1.00394 19 103.13 -1.01198 ( 94.77%) -0.84206 ( 5.23%) -1.00308 20 110.86 -0.97012 ( 96.03%) -0.82066 ( 3.97%) -0.96418 21 115.30 -0.94743 ( 96.58%) -0.80904 ( 3.42%) -0.94271 22 122.42 -0.91287 ( 97.29%) -0.79128 ( 2.71%) -0.90958 23 134.82 -0.85750 ( 98.14%) -0.76269 ( 1.86%) -0.85574 24 137.46 -0.84641 ( 98.28%) -0.75695 ( 1.72%) -0.84487 25 148.67 -0.80179 ( 98.74%) -0.73374 ( 1.26%) -0.80093 26 155.69 -0.77565 ( 98.95%) -0.72007 ( 1.05%) -0.77506 27 159.02 -0.76367 ( 99.03%) -0.71379 ( 0.97%) -0.76319 28 173.06 -0.71614 ( 99.31%) -0.68872 ( 0.69%) -0.71595 29 175.48 -0.70841 ( 99.35%) -0.68462 ( 0.65%) -0.70825 30 182.60 -0.68625 ( 99.44%) -0.67284 ( 0.56%) -0.68617 31 185.39 -0.67784 ( 99.47%) -0.66835 ( 0.53%) -0.67779 32 197.66 -0.64245 ( 99.59%) -0.64936 ( 0.41%) -0.64248 33 200.75 -0.63392 ( 99.62%) -0.64475 ( 0.38%) -0.63396 34 204.40 -0.62407 ( 99.64%) -0.63943 ( 0.36%) -0.62413 35 214.53 -0.59773 ( 99.71%) -0.62509 ( 0.29%) -0.59781 36 224.85 -0.57235 ( 99.76%) -0.61117 ( 0.24%) -0.57244 37 235.29 -0.54805 ( 99.80%) -0.59772 ( 0.20%) -0.54815 38 238.66 -0.54049 ( 99.81%) -0.59351 ( 0.19%) -0.54060 39 239.64 -0.53832 ( 99.81%) -0.59230 ( 0.19%) -0.53842 40 250.96 -0.51395 ( 99.84%) -0.57863 ( 0.16%) -0.51405 41 257.87 -0.49974 ( 99.86%) -0.57058 ( 0.14%) -0.49984 42 259.62 -0.49621 ( 99.86%) -0.56858 ( 0.14%) -0.49631 43 266.22 -0.48319 ( 99.88%) -0.56114 ( 0.12%) -0.48328 44 275.64 -0.46528 ( 99.89%) -0.55084 ( 0.11%) -0.46538 45 282.49 -0.45276 ( 99.90%) -0.54357 ( 0.10%) -0.45285 46 292.86 -0.43452 ( 99.92%) -0.53289 ( 0.08%) -0.43460 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.332E+23 30125.234 187.313 187.318 ROT 0.723E+08 888.752 2.981 38.944 INT 0.240E+31 31013.986 190.294 226.262 TR 0.248E+29 1481.254 4.968 46.145 TOT 32495.2401 195.2624 272.4065 1139.7486 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.517845E-01 0.807111E+00 0.129429E+00 0.677682E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.549019922078 Eh :: ::.................................................:: :: total energy -166.226701577078 Eh :: :: zero point energy 0.755326289392 Eh :: :: G(RRHO) w/o ZPVE -0.077644634392 Eh :: :: G(RRHO) contrib. 0.677681655001 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -166.226701577078 Eh | | TOTAL ENTHALPY -165.419590826314 Eh | | TOTAL FREE ENERGY -165.549019922078 Eh | | GRADIENT NORM 0.000740052840 Eh/α | | HOMO-LUMO GAP 0.028337794372 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:47:01.267 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 9.550 sec * cpu-time: 0 d, 0 h, 9 min, 6.758 sec * ratio c/w: 7.861 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.144 sec * cpu-time: 0 d, 0 h, 0 min, 1.148 sec * ratio c/w: 7.985 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 25.496 sec * cpu-time: 0 d, 0 h, 3 min, 23.818 sec * ratio c/w: 7.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 43.424 sec * cpu-time: 0 d, 0 h, 5 min, 40.022 sec * ratio c/w: 7.830 speedup