----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:09.864 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111111122 # atoms in fragment 1/2: 123 2 fragment masses (1/2) : 1066.98 28.01 CMA distance (Bohr) : 10.153 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 353 : : # atomic orbitals 352 : : # shells 200 : : # electrons 383 : : 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 -215.5018626 -0.215502E+03 0.606E+00 1.15 0.0 T 2 -213.6860545 0.181581E+01 0.660E+00 0.01 1.0 T 3 -216.5843348 -0.289828E+01 0.316E+00 1.04 1.0 T 4 -216.7189002 -0.134565E+00 0.206E+00 1.00 1.0 T 5 -216.1327604 0.586140E+00 0.203E+00 0.12 1.0 T 6 -216.7646633 -0.631903E+00 0.117E+00 0.88 1.0 T 7 -216.8228056 -0.581422E-01 0.673E-01 0.56 1.0 T 8 -216.8313307 -0.852517E-02 0.440E-01 0.44 1.0 T 9 -216.8368942 -0.556343E-02 0.307E-01 0.33 1.0 T 10 -216.8436984 -0.680423E-02 0.252E-01 0.17 1.0 T 11 -216.8431071 0.591292E-03 0.363E-01 0.06 1.0 T 12 -216.8426725 0.434644E-03 0.222E-01 0.22 1.0 T 13 -216.8467383 -0.406585E-02 0.111E-01 0.13 1.0 T 14 -216.8473611 -0.622812E-03 0.741E-02 0.11 1.0 T 15 -216.8474476 -0.864483E-04 0.452E-02 0.09 1.0 T 16 -216.8476023 -0.154719E-03 0.172E-02 0.10 1.0 T 17 -216.8475866 0.156835E-04 0.228E-02 0.11 1.0 T 18 -216.8476269 -0.403218E-04 0.229E-03 0.10 3.9 T 19 -216.8476270 -0.116663E-06 0.132E-03 0.10 6.8 T 20 -216.8476268 0.222736E-06 0.149E-03 0.10 6.0 T 21 -216.8476271 -0.265904E-06 0.349E-04 0.10 25.6 T 22 -216.8476271 -0.566786E-08 0.336E-04 0.10 26.6 T *** convergence criteria satisfied after 22 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8441175 -22.9696 ... ... ... ... 186 2.0000 -0.3706163 -10.0850 187 2.0000 -0.3687529 -10.0343 188 2.0000 -0.3642822 -9.9126 189 2.0000 -0.3614657 -9.8360 190 2.0000 -0.3556452 -9.6776 191 1.9876 -0.3166600 -8.6168 192 0.8713 -0.3083135 -8.3896 (HOMO) 193 0.1138 -0.3046425 -8.2897 (LUMO) 194 0.0261 -0.3031551 -8.2493 195 0.0012 -0.3002116 -8.1692 196 -0.2823596 -7.6834 197 -0.2664032 -7.2492 ... ... ... 352 1.3079297 35.5906 ------------------------------------------------------------- HL-Gap 0.0036710 Eh 0.0999 eV Fermi-level -0.3095470 Eh -8.4232 eV SCC (total) 0 d, 0 h, 0 min, 0.642 sec SCC setup ... 0 min, 0.005 sec ( 0.792%) Dispersion ... 0 min, 0.006 sec ( 0.883%) classical contributions ... 0 min, 0.000 sec ( 0.057%) integral evaluation ... 0 min, 0.018 sec ( 2.826%) iterations ... 0 min, 0.525 sec ( 81.783%) molecular gradient ... 0 min, 0.086 sec ( 13.360%) printout ... 0 min, 0.002 sec ( 0.290%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -214.166212724282 Eh :: :: total w/o Gsasa/hb -214.117218812402 Eh :: :: gradient norm 0.105685960421 Eh/a0 :: :: HOMO-LUMO gap 0.099891803332 eV :: ::.................................................:: :: SCC energy -216.847627084444 Eh :: :: -> isotropic ES 0.346787339175 Eh :: :: -> anisotropic ES 0.010188924945 Eh :: :: -> anisotropic XC 0.099380561335 Eh :: :: -> dispersion -0.203745232136 Eh :: :: -> Gsolv -0.082081825089 Eh :: :: -> Gelec -0.033087913210 Eh :: :: -> Gsasa -0.053517791751 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.662193801436 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 375 : : ANC micro-cycles 20 : : degrees of freedom 369 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9342148661298903E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010028 0.010113 0.010128 0.010175 0.010247 0.010291 0.010342 0.010412 0.010480 0.010579 0.010670 Highest eigenvalues 2.103739 2.135630 2.240884 2.248346 2.254993 2.347095 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -216.8476271 -0.216848E+03 0.104E-04 0.10 0.0 T 2 -216.8476271 0.307961E-08 0.362E-04 0.10 24.7 T 3 -216.8476271 -0.245888E-08 0.114E-04 0.10 78.3 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.085 sec * total energy : -214.1662127 Eh change -0.4424408E-09 Eh gradient norm : 0.1056855 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4198687 α lambda -0.2818212E-01 maximum displ.: 0.0793914 α in ANC's #85, #244, #96, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -216.9900267 -0.216990E+03 0.390E-01 0.07 0.0 T 2 -216.9767956 0.132311E-01 0.862E-01 0.34 1.0 T 3 -216.9925047 -0.157092E-01 0.137E-01 0.14 1.0 T 4 -216.9808005 0.117042E-01 0.411E-01 0.05 1.0 T 5 -216.9935478 -0.127473E-01 0.742E-02 0.10 1.0 T 6 -216.9934986 0.492660E-04 0.377E-02 0.09 1.0 T 7 -216.9932447 0.253875E-03 0.709E-02 0.12 1.0 T 8 -216.9936269 -0.382183E-03 0.174E-02 0.10 1.0 T 9 -216.9936584 -0.314704E-04 0.515E-03 0.10 1.7 T 10 -216.9936581 0.274927E-06 0.458E-03 0.10 2.0 T 11 -216.9936593 -0.123784E-05 0.151E-03 0.10 5.9 T 12 -216.9936594 -0.726957E-07 0.926E-04 0.10 9.7 T 13 -216.9936594 -0.200679E-07 0.571E-04 0.10 15.7 T SCC iter. ... 0 min, 0.270 sec gradient ... 0 min, 0.085 sec * total energy : -214.1856445 Eh change -0.1943180E-01 Eh gradient norm : 0.0449417 Eh/α predicted -0.1657658E-01 ( -14.69%) displ. norm : 0.4759528 α lambda -0.1069182E-01 maximum displ.: 0.1069178 α in ANC's #86, #85, #69, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -217.0691794 -0.217069E+03 0.309E-01 0.06 0.0 T 2 -217.0496332 0.195462E-01 0.729E-01 0.52 1.0 T 3 -217.0704255 -0.207923E-01 0.259E-01 0.26 1.0 T 4 -217.0767714 -0.634590E-02 0.101E-01 0.12 1.0 T 5 -217.0771714 -0.400004E-03 0.599E-02 0.10 1.0 T 6 -217.0770718 0.996336E-04 0.710E-02 0.11 1.0 T 7 -217.0746642 0.240758E-02 0.172E-01 0.07 1.0 T 8 -217.0771618 -0.249757E-02 0.285E-02 0.10 1.0 T 9 -217.0771396 0.221396E-04 0.272E-02 0.09 1.0 T 10 -217.0771883 -0.486506E-04 0.153E-02 0.10 1.0 T 11 -217.0772007 -0.124025E-04 0.557E-03 0.10 1.6 T 12 -217.0772028 -0.213251E-05 0.311E-03 0.10 2.9 T 13 -217.0772037 -0.882288E-06 0.797E-04 0.10 11.2 T 14 -217.0772037 -0.261792E-07 0.424E-04 0.10 21.1 T SCC iter. ... 0 min, 0.291 sec gradient ... 0 min, 0.085 sec * total energy : -214.1915144 Eh change -0.5869851E-02 Eh gradient norm : 0.0204599 Eh/α predicted -0.6556926E-02 ( 11.71%) displ. norm : 0.3725649 α lambda -0.2733628E-02 maximum displ.: 0.0963261 α in ANC's #2, #12, #24, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -217.0655244 -0.217066E+03 0.508E-01 0.05 0.0 T 2 -217.0376503 0.278741E-01 0.143E+00 0.70 1.0 T 3 -217.0676526 -0.300023E-01 0.458E-01 0.39 1.0 T 4 -217.0751282 -0.747558E-02 0.295E-01 0.22 1.0 T 5 -217.0782970 -0.316878E-02 0.202E-01 0.16 1.0 T 6 -217.0811583 -0.286134E-02 0.297E-02 0.09 1.0 T 7 -217.0774233 0.373505E-02 0.221E-01 0.06 1.0 T 8 -217.0811561 -0.373282E-02 0.272E-02 0.09 1.0 T 9 -217.0811532 0.288523E-05 0.194E-02 0.09 1.0 T 10 -217.0811437 0.947389E-05 0.234E-02 0.10 1.0 T 11 -217.0811833 -0.395641E-04 0.383E-03 0.10 2.3 T 12 -217.0811845 -0.124799E-05 0.932E-04 0.09 9.6 T 13 -217.0811845 -0.362834E-08 0.786E-04 0.09 11.4 T 14 -217.0811844 0.180246E-06 0.157E-03 0.09 5.7 T 15 -217.0811846 -0.198295E-06 0.335E-04 0.09 26.7 T SCC iter. ... 0 min, 0.309 sec gradient ... 0 min, 0.085 sec * total energy : -214.1937353 Eh change -0.2220928E-02 Eh gradient norm : 0.0119556 Eh/α predicted -0.1556625E-02 ( -29.91%) displ. norm : 0.6205690 α lambda -0.3067125E-02 maximum displ.: 0.1705100 α in ANC's #24, #12, #2, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -217.0356765 -0.217036E+03 0.787E-01 0.08 0.0 T 2 -216.9820843 0.535922E-01 0.215E+00 0.97 1.0 T 3 -217.0507718 -0.686875E-01 0.668E-01 0.57 1.0 T 4 -217.0675722 -0.168004E-01 0.414E-01 0.27 1.0 T 5 -217.0712319 -0.365962E-02 0.326E-01 0.20 1.0 T 6 -217.0759016 -0.466978E-02 0.195E-01 0.13 1.0 T 7 -217.0579167 0.179850E-01 0.491E-01 0.06 1.0 T 8 -217.0783065 -0.203898E-01 0.707E-02 0.08 1.0 T 9 -217.0786077 -0.301229E-03 0.128E-02 0.09 1.0 T 10 -217.0784274 0.180299E-03 0.489E-02 0.10 1.0 T 11 -217.0786206 -0.193177E-03 0.329E-03 0.09 2.7 T 12 -217.0786060 0.146242E-04 0.138E-02 0.09 1.0 T 13 -217.0786131 -0.712629E-05 0.968E-03 0.09 1.0 T 14 -217.0786174 -0.431642E-05 0.695E-03 0.09 1.3 T 15 -217.0786208 -0.339995E-05 0.207E-03 0.09 4.3 T 16 -217.0786212 -0.366369E-06 0.405E-04 0.09 22.1 T 17 -217.0786212 -0.866180E-08 0.148E-04 0.09 60.6 T SCC iter. ... 0 min, 0.351 sec gradient ... 0 min, 0.085 sec * total energy : -214.1960111 Eh change -0.2275815E-02 Eh gradient norm : 0.0098682 Eh/α predicted -0.2124163E-02 ( -6.66%) displ. norm : 0.5791439 α lambda -0.1818179E-02 maximum displ.: 0.1651857 α in ANC's #12, #33, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -217.0455281 -0.217046E+03 0.667E-01 0.07 0.0 T 2 -216.9947995 0.507286E-01 0.187E+00 0.85 1.0 T 3 -217.0507366 -0.559371E-01 0.629E-01 0.48 1.0 T 4 -217.0663255 -0.155889E-01 0.392E-01 0.21 1.0 T 5 -217.0704591 -0.413359E-02 0.307E-01 0.17 1.0 T 6 -217.0766516 -0.619251E-02 0.119E-01 0.10 1.0 T 7 -217.0655519 0.110997E-01 0.384E-01 0.05 1.0 T 8 -217.0776169 -0.120650E-01 0.276E-02 0.08 1.0 T 9 -217.0776097 0.718688E-05 0.174E-02 0.08 1.0 T 10 -217.0773856 0.224136E-03 0.543E-02 0.09 1.0 T 11 -217.0776283 -0.242712E-03 0.502E-03 0.08 1.8 T 12 -217.0776294 -0.108864E-05 0.325E-03 0.08 2.7 T 13 -217.0776284 0.965612E-06 0.463E-03 0.08 1.9 T 14 -217.0776301 -0.167685E-05 0.114E-03 0.08 7.8 T 15 -217.0776302 -0.116960E-06 0.302E-04 0.08 29.6 T 16 -217.0776302 0.539783E-07 0.869E-04 0.08 10.3 T SCC iter. ... 0 min, 0.331 sec gradient ... 0 min, 0.085 sec * total energy : -214.1973397 Eh change -0.1328550E-02 Eh gradient norm : 0.0102132 Eh/α predicted -0.1214017E-02 ( -8.62%) displ. norm : 0.5934986 α lambda -0.1571151E-02 maximum displ.: 0.1750929 α in ANC's #12, #33, #24, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -217.0579009 -0.217058E+03 0.532E-01 0.06 0.0 T 2 -217.0158780 0.420229E-01 0.158E+00 0.69 1.0 T 3 -217.0536835 -0.378055E-01 0.583E-01 0.35 1.0 T 4 -217.0715903 -0.179069E-01 0.250E-01 0.11 1.0 T 5 -217.0747906 -0.320027E-02 0.209E-01 0.11 1.0 T 6 -217.0560193 0.187713E-01 0.496E-01 0.07 1.0 T 7 -217.0774762 -0.214569E-01 0.749E-02 0.07 1.0 T 8 -217.0770390 0.437227E-03 0.857E-02 0.09 1.0 T 9 -217.0775087 -0.469754E-03 0.455E-02 0.08 1.0 T 10 -217.0776201 -0.111397E-03 0.220E-02 0.08 1.0 T 11 -217.0776557 -0.355756E-04 0.445E-03 0.07 2.0 T 12 -217.0776571 -0.143312E-05 0.955E-04 0.07 9.4 T 13 -217.0776565 0.647004E-06 0.286E-03 0.07 3.1 T 14 -217.0776571 -0.611928E-06 0.108E-03 0.07 8.3 T 15 -217.0776571 0.153633E-07 0.135E-03 0.07 6.6 T 16 -217.0776572 -0.130563E-06 0.195E-04 0.07 45.9 T 17 -217.0776572 0.108704E-07 0.396E-04 0.07 22.6 T SCC iter. ... 0 min, 0.354 sec gradient ... 0 min, 0.085 sec * total energy : -214.1980748 Eh change -0.7350959E-03 Eh gradient norm : 0.0106840 Eh/α predicted -0.1062289E-02 ( 44.51%) displ. norm : 0.4399206 α lambda -0.1446315E-02 maximum displ.: 0.1444599 α in ANC's #33, #17, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -217.0762862 -0.217076E+03 0.284E-01 0.05 0.0 T 2 -217.0497334 0.265528E-01 0.966E-01 0.37 1.0 T 3 -217.0681937 -0.184603E-01 0.391E-01 0.16 1.0 T 4 -217.0750665 -0.687281E-02 0.275E-01 0.05 1.0 T 5 -217.0808093 -0.574279E-02 0.846E-02 0.08 1.0 T 6 -217.0810290 -0.219695E-03 0.299E-02 0.07 1.0 T 7 -217.0809184 0.110532E-03 0.456E-02 0.08 1.0 T 8 -217.0810630 -0.144559E-03 0.124E-02 0.07 1.0 T 9 -217.0810745 -0.114704E-04 0.616E-03 0.07 1.5 T 10 -217.0810690 0.547792E-05 0.104E-02 0.07 1.0 T 11 -217.0810774 -0.845145E-05 0.129E-03 0.07 7.0 T 12 -217.0810759 0.149925E-05 0.455E-03 0.07 2.0 T 13 -217.0810775 -0.153665E-05 0.142E-03 0.07 6.3 T 14 -217.0810776 -0.131571E-06 0.570E-04 0.07 15.7 T 15 -217.0810776 -0.255395E-07 0.337E-04 0.07 26.6 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.085 sec * total energy : -214.1989100 Eh change -0.8351935E-03 Eh gradient norm : 0.0086324 Eh/α predicted -0.8631103E-03 ( 3.34%) displ. norm : 0.3264101 α lambda -0.5829307E-03 maximum displ.: 0.1195222 α in ANC's #10, #33, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -217.0839034 -0.217084E+03 0.750E-02 0.06 0.0 T 2 -217.0753254 0.857800E-02 0.366E-01 0.14 1.0 T 3 -217.0838952 -0.856977E-02 0.738E-02 0.07 1.0 T 4 -217.0839597 -0.645340E-04 0.407E-02 0.06 1.0 T 5 -217.0834163 0.543418E-03 0.869E-02 0.08 1.0 T 6 -217.0841292 -0.712867E-03 0.109E-02 0.07 1.0 T 7 -217.0841434 -0.142485E-04 0.658E-03 0.07 1.4 T 8 -217.0841464 -0.298817E-05 0.254E-03 0.07 3.5 T 9 -217.0841469 -0.469059E-06 0.832E-04 0.07 10.8 T 10 -217.0841468 0.670589E-07 0.110E-03 0.07 8.2 T 11 -217.0841469 -0.923795E-07 0.386E-04 0.07 23.2 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.085 sec * total energy : -214.1993556 Eh change -0.4456080E-03 Eh gradient norm : 0.0071281 Eh/α predicted -0.3225194E-03 ( -27.62%) displ. norm : 0.4723042 α lambda -0.6819852E-03 maximum displ.: 0.1774906 α in ANC's #10, #33, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -217.0866104 -0.217087E+03 0.758E-02 0.07 0.0 T 2 -217.0855374 0.107301E-02 0.114E-01 0.07 1.0 T 3 -217.0861346 -0.597226E-03 0.710E-02 0.06 1.0 T 4 -217.0831245 0.301016E-02 0.229E-01 0.10 1.0 T 5 -217.0853306 -0.220616E-02 0.119E-01 0.09 1.0 T 6 -217.0865657 -0.123511E-02 0.437E-02 0.06 1.0 T 7 -217.0867142 -0.148442E-03 0.790E-03 0.07 1.1 T 8 -217.0867059 0.833530E-05 0.132E-02 0.07 1.0 T 9 -217.0867174 -0.115103E-04 0.429E-03 0.07 2.1 T 10 -217.0867185 -0.115038E-05 0.138E-03 0.07 6.5 T 11 -217.0867184 0.990842E-07 0.181E-03 0.07 5.0 T 12 -217.0867186 -0.220873E-06 0.377E-04 0.07 23.7 T 13 -217.0867186 -0.547055E-08 0.255E-04 0.07 35.1 T SCC iter. ... 0 min, 0.269 sec gradient ... 0 min, 0.085 sec * total energy : -214.1998717 Eh change -0.5161092E-03 Eh gradient norm : 0.0054076 Eh/α predicted -0.4170621E-03 ( -19.19%) displ. norm : 0.4842804 α lambda -0.5131137E-03 maximum displ.: 0.1908063 α in ANC's #10, #33, #4, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -217.0860441 -0.217086E+03 0.721E-02 0.07 0.0 T 2 -217.0854634 0.580720E-03 0.905E-02 0.07 1.0 T 3 -217.0858696 -0.406252E-03 0.733E-02 0.07 1.0 T 4 -217.0851474 0.722250E-03 0.123E-01 0.05 1.0 T 5 -217.0840404 0.110691E-02 0.151E-01 0.09 1.0 T 6 -217.0861003 -0.205984E-02 0.229E-02 0.06 1.0 T 7 -217.0861377 -0.374079E-04 0.601E-03 0.07 1.5 T 8 -217.0861333 0.443712E-05 0.934E-03 0.07 1.0 T 9 -217.0861372 -0.398478E-05 0.586E-03 0.07 1.5 T 10 -217.0861391 -0.182399E-05 0.248E-03 0.07 3.6 T 11 -217.0861392 -0.127557E-06 0.237E-03 0.07 3.8 T 12 -217.0861396 -0.392955E-06 0.261E-04 0.07 34.3 T 13 -217.0861396 -0.298795E-08 0.141E-04 0.07 63.6 T SCC iter. ... 0 min, 0.271 sec gradient ... 0 min, 0.085 sec * total energy : -214.2002664 Eh change -0.3947363E-03 Eh gradient norm : 0.0057099 Eh/α predicted -0.3167284E-03 ( -19.76%) displ. norm : 0.4914667 α lambda -0.4396079E-03 maximum displ.: 0.1921553 α in ANC's #10, #33, #20, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -217.0864041 -0.217086E+03 0.736E-02 0.07 0.0 T 2 -217.0859896 0.414499E-03 0.825E-02 0.06 1.0 T 3 -217.0836431 0.234642E-02 0.203E-01 0.10 1.0 T 4 -217.0864476 -0.280449E-02 0.321E-02 0.07 1.0 T 5 -217.0858031 0.644541E-03 0.783E-02 0.08 1.0 T 6 -217.0863459 -0.542841E-03 0.410E-02 0.06 1.0 T 7 -217.0864724 -0.126469E-03 0.159E-02 0.07 1.0 T 8 -217.0864874 -0.150543E-04 0.536E-03 0.07 1.7 T 9 -217.0864864 0.100678E-05 0.634E-03 0.07 1.4 T 10 -217.0864892 -0.278439E-05 0.181E-03 0.07 4.9 T 11 -217.0864894 -0.176748E-06 0.557E-04 0.07 16.1 T 12 -217.0864894 -0.121640E-07 0.232E-04 0.07 38.6 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.085 sec * total energy : -214.2006078 Eh change -0.3413796E-03 Eh gradient norm : 0.0058589 Eh/α predicted -0.2728967E-03 ( -20.06%) displ. norm : 0.4808201 α lambda -0.4064689E-03 maximum displ.: 0.1854346 α in ANC's #10, #4, #20, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -217.0865742 -0.217087E+03 0.660E-02 0.07 0.0 T 2 -217.0686619 0.179123E-01 0.471E-01 0.06 1.0 T 3 -217.0835199 -0.148580E-01 0.183E-01 0.05 1.0 T 4 -217.0865006 -0.298076E-02 0.612E-02 0.08 1.0 T 5 -217.0860476 0.453001E-03 0.934E-02 0.08 1.0 T 6 -217.0867604 -0.712728E-03 0.711E-03 0.07 1.3 T 7 -217.0867588 0.160750E-05 0.742E-03 0.07 1.2 T 8 -217.0867605 -0.170602E-05 0.511E-03 0.07 1.8 T 9 -217.0867615 -0.105673E-05 0.361E-03 0.07 2.5 T 10 -217.0867622 -0.707743E-06 0.110E-03 0.07 8.1 T 11 -217.0867623 -0.466566E-07 0.761E-04 0.07 11.8 T 12 -217.0867623 -0.515200E-08 0.629E-04 0.07 14.2 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.085 sec * total energy : -214.2009219 Eh change -0.3140687E-03 Eh gradient norm : 0.0060459 Eh/α predicted -0.2502217E-03 ( -20.33%) displ. norm : 0.4431952 α lambda -0.3626370E-03 maximum displ.: 0.1572317 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -217.0885143 -0.217089E+03 0.691E-02 0.08 0.0 T 2 -217.0486176 0.398967E-01 0.699E-01 0.10 1.0 T 3 -217.0793337 -0.307161E-01 0.317E-01 0.05 1.0 T 4 -217.0887049 -0.937119E-02 0.562E-02 0.08 1.0 T 5 -217.0880648 0.640105E-03 0.971E-02 0.09 1.0 T 6 -217.0888132 -0.748448E-03 0.352E-02 0.07 1.0 T 7 -217.0888874 -0.742073E-04 0.137E-02 0.07 1.0 T 8 -217.0888984 -0.110105E-04 0.268E-03 0.07 3.3 T 9 -217.0888987 -0.264673E-06 0.143E-03 0.07 6.3 T 10 -217.0888986 0.127784E-06 0.178E-03 0.07 5.0 T 11 -217.0888988 -0.215665E-06 0.616E-04 0.07 14.5 T 12 -217.0888988 0.124036E-07 0.608E-04 0.07 14.7 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.085 sec * total energy : -214.2011938 Eh change -0.2719949E-03 Eh gradient norm : 0.0061048 Eh/α predicted -0.2169372E-03 ( -20.24%) displ. norm : 0.3989291 α lambda -0.2888550E-03 maximum displ.: 0.1295616 α in ANC's #10, #8, #4, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -217.0876239 -0.217088E+03 0.740E-02 0.08 0.0 T 2 -217.0389207 0.487032E-01 0.813E-01 0.11 1.0 T 3 -217.0833571 -0.444364E-01 0.240E-01 0.06 1.0 T 4 -217.0880909 -0.473373E-02 0.284E-02 0.07 1.0 T 5 -217.0867135 0.137735E-02 0.130E-01 0.09 1.0 T 6 -217.0880889 -0.137536E-02 0.140E-02 0.07 1.0 T 7 -217.0880650 0.238697E-04 0.206E-02 0.07 1.0 T 8 -217.0880936 -0.285745E-04 0.180E-03 0.07 5.0 T 9 -217.0880935 0.986443E-07 0.225E-03 0.07 4.0 T 10 -217.0880936 -0.151720E-06 0.116E-03 0.07 7.7 T 11 -217.0880937 -0.817006E-07 0.339E-04 0.07 26.4 T 12 -217.0880937 -0.280335E-08 0.230E-04 0.07 38.9 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.085 sec * total energy : -214.2013997 Eh change -0.2058994E-03 Eh gradient norm : 0.0046762 Eh/α predicted -0.1674129E-03 ( -18.69%) displ. norm : 0.3071992 α lambda -0.2172485E-03 maximum displ.: 0.0997486 α in ANC's #8, #6, #4, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -217.0909239 -0.217091E+03 0.854E-02 0.09 0.0 T 2 -217.0244421 0.664818E-01 0.918E-01 0.14 1.0 T 3 -217.0886511 -0.642090E-01 0.189E-01 0.06 1.0 T 4 -217.0914561 -0.280499E-02 0.473E-02 0.07 1.0 T 5 -217.0906520 0.804060E-03 0.110E-01 0.09 1.0 T 6 -217.0916114 -0.959418E-03 0.113E-02 0.08 1.0 T 7 -217.0916023 0.908650E-05 0.205E-02 0.07 1.0 T 8 -217.0916099 -0.752174E-05 0.103E-02 0.07 1.0 T 9 -217.0916196 -0.973682E-05 0.287E-03 0.08 3.1 T 10 -217.0916197 -0.769123E-07 0.114E-03 0.07 7.8 T 11 -217.0916197 -0.188920E-07 0.422E-04 0.08 21.2 T 12 -217.0916197 -0.505020E-08 0.313E-04 0.07 28.6 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.085 sec * total energy : -214.2015429 Eh change -0.1431683E-03 Eh gradient norm : 0.0048697 Eh/α predicted -0.1188791E-03 ( -16.97%) displ. norm : 0.3506043 α lambda -0.1988795E-03 maximum displ.: 0.1094566 α in ANC's #4, #8, #10, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -217.0857937 -0.217086E+03 0.485E-02 0.08 0.0 T 2 -217.0848702 0.923493E-03 0.123E-01 0.06 1.0 T 3 -217.0849785 -0.108325E-03 0.136E-01 0.09 1.0 T 4 -217.0857791 -0.800558E-03 0.326E-02 0.07 1.0 T 5 -217.0850754 0.703620E-03 0.949E-02 0.09 1.0 T 6 -217.0858112 -0.735734E-03 0.100E-02 0.07 1.0 T 7 -217.0858197 -0.850299E-05 0.323E-03 0.08 2.8 T 8 -217.0858198 -0.126319E-06 0.258E-03 0.08 3.5 T 9 -217.0858202 -0.416118E-06 0.781E-04 0.08 11.5 T 10 -217.0858202 -0.852125E-08 0.489E-04 0.08 18.3 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.085 sec * total energy : -214.2016410 Eh change -0.9807087E-04 Eh gradient norm : 0.0067133 Eh/α predicted -0.1116643E-03 ( 13.86%) displ. norm : 0.1938912 α lambda -0.1848782E-03 maximum displ.: 0.0598777 α in ANC's #31, #17, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -217.0881639 -0.217088E+03 0.325E-02 0.08 0.0 T 2 -217.0869149 0.124893E-02 0.157E-01 0.06 1.0 T 3 -217.0879706 -0.105562E-02 0.576E-02 0.08 1.0 T 4 -217.0881170 -0.146468E-03 0.332E-02 0.07 1.0 T 5 -217.0881717 -0.547060E-04 0.204E-02 0.08 1.0 T 6 -217.0881225 0.492452E-04 0.286E-02 0.08 1.0 T 7 -217.0881831 -0.606342E-04 0.394E-03 0.08 2.3 T 8 -217.0881833 -0.188685E-06 0.281E-03 0.08 3.2 T 9 -217.0881837 -0.385624E-06 0.187E-03 0.08 4.8 T 10 -217.0881840 -0.267905E-06 0.464E-04 0.08 19.3 T 11 -217.0881840 0.400269E-08 0.475E-04 0.08 18.8 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.085 sec * total energy : -214.2017505 Eh change -0.1094908E-03 Eh gradient norm : 0.0057770 Eh/α predicted -0.9591513E-04 ( -12.40%) displ. norm : 0.1962827 α lambda -0.1413477E-03 maximum displ.: 0.0604581 α in ANC's #4, #8, #11, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -217.0901002 -0.217090E+03 0.246E-02 0.08 0.0 T 2 -217.0895796 0.520687E-03 0.794E-02 0.07 1.0 T 3 -217.0900110 -0.431486E-03 0.514E-02 0.08 1.0 T 4 -217.0899616 0.494196E-04 0.416E-02 0.08 1.0 T 5 -217.0900051 -0.434728E-04 0.380E-02 0.07 1.0 T 6 -217.0901099 -0.104837E-03 0.454E-03 0.08 2.0 T 7 -217.0901088 0.115131E-05 0.499E-03 0.08 1.8 T 8 -217.0901105 -0.173231E-05 0.168E-03 0.08 5.3 T 9 -217.0901105 -0.252640E-07 0.127E-03 0.08 7.1 T 10 -217.0901106 -0.883570E-07 0.667E-04 0.08 13.4 T 11 -217.0901107 -0.344296E-07 0.304E-04 0.08 29.5 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.085 sec * total energy : -214.2018549 Eh change -0.1044392E-03 Eh gradient norm : 0.0035993 Eh/α predicted -0.7340153E-04 ( -29.72%) displ. norm : 0.3565389 α lambda -0.1965827E-03 maximum displ.: 0.1287194 α in ANC's #4, #2, #11, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -217.0881045 -0.217088E+03 0.103E-01 0.06 0.0 T 2 -217.0737652 0.143393E-01 0.565E-01 0.24 1.0 T 3 -217.0865692 -0.128040E-01 0.170E-01 0.11 1.0 T 4 -217.0871715 -0.602269E-03 0.140E-01 0.06 1.0 T 5 -217.0887337 -0.156215E-02 0.325E-02 0.07 1.0 T 6 -217.0887624 -0.287282E-04 0.871E-03 0.07 1.0 T 7 -217.0887537 0.870462E-05 0.117E-02 0.08 1.0 T 8 -217.0887606 -0.691241E-05 0.611E-03 0.08 1.5 T 9 -217.0887633 -0.268865E-05 0.110E-03 0.07 8.1 T 10 -217.0887633 0.295367E-07 0.788E-04 0.07 11.4 T 11 -217.0887633 -0.465965E-07 0.360E-04 0.07 24.8 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.085 sec * total energy : -214.2019788 Eh change -0.1238835E-03 Eh gradient norm : 0.0061980 Eh/α predicted -0.1107894E-03 ( -10.57%) displ. norm : 0.3304150 α lambda -0.1808599E-03 maximum displ.: 0.1154759 α in ANC's #4, #2, #11, ... * RMSD in coord.: 0.5166081 α energy gain -0.3576608E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9357699238082874E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010116 0.010135 0.010218 0.010253 0.010311 0.010352 0.010479 0.010528 0.010654 0.010779 0.010942 Highest eigenvalues 2.190573 2.216152 2.328754 2.350141 2.351874 2.502941 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -217.0881417 -0.217088E+03 0.915E-02 0.06 0.0 T 2 -217.0732830 0.148587E-01 0.541E-01 0.24 1.0 T 3 -217.0857170 -0.124340E-01 0.192E-01 0.11 1.0 T 4 -217.0875299 -0.181291E-02 0.128E-01 0.06 1.0 T 5 -217.0887637 -0.123372E-02 0.278E-02 0.07 1.0 T 6 -217.0887641 -0.403663E-06 0.202E-02 0.08 1.0 T 7 -217.0887752 -0.111016E-04 0.138E-02 0.08 1.0 T 8 -217.0887910 -0.157962E-04 0.124E-03 0.07 7.2 T 9 -217.0887905 0.421082E-06 0.273E-03 0.07 3.3 T 10 -217.0887910 -0.472172E-06 0.523E-04 0.07 17.1 T 11 -217.0887910 -0.135423E-07 0.249E-04 0.07 36.0 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.085 sec * total energy : -214.2020743 Eh change -0.9552541E-04 Eh gradient norm : 0.0069898 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0577659 α lambda -0.1112028E-03 maximum displ.: 0.0225281 α in ANC's #18, #43, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -217.0898903 -0.217090E+03 0.143E-02 0.07 0.0 T 2 -217.0893005 0.589823E-03 0.907E-02 0.09 1.0 T 3 -217.0898652 -0.564644E-03 0.196E-02 0.08 1.0 T 4 -217.0898654 -0.251568E-06 0.207E-02 0.07 1.0 T 5 -217.0898749 -0.948079E-05 0.163E-02 0.07 1.0 T 6 -217.0898909 -0.160012E-04 0.887E-03 0.07 1.0 T 7 -217.0898974 -0.652602E-05 0.146E-03 0.07 6.1 T 8 -217.0898976 -0.155567E-06 0.540E-04 0.07 16.6 T 9 -217.0898976 -0.108716E-07 0.274E-04 0.07 32.7 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.085 sec * total energy : -214.2021619 Eh change -0.8757497E-04 Eh gradient norm : 0.0030786 Eh/α predicted -0.5794359E-04 ( -33.84%) displ. norm : 0.1329985 α lambda -0.1309025E-03 maximum displ.: 0.0592182 α in ANC's #18, #1, #31, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -217.0905639 -0.217091E+03 0.378E-02 0.07 0.0 T 2 -217.0874340 0.312994E-02 0.224E-01 0.11 1.0 T 3 -217.0905954 -0.316138E-02 0.515E-02 0.07 1.0 T 4 -217.0905997 -0.428188E-05 0.160E-02 0.07 1.0 T 5 -217.0903824 0.217225E-03 0.519E-02 0.07 1.0 T 6 -217.0906013 -0.218845E-03 0.105E-02 0.07 1.0 T 7 -217.0906087 -0.743405E-05 0.421E-03 0.07 2.1 T 8 -217.0906095 -0.779164E-06 0.281E-03 0.07 3.2 T 9 -217.0906101 -0.639573E-06 0.495E-04 0.07 18.1 T 10 -217.0906101 -0.180771E-07 0.186E-04 0.07 48.1 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.085 sec * total energy : -214.2022447 Eh change -0.8282295E-04 Eh gradient norm : 0.0029402 Eh/α predicted -0.6661025E-04 ( -19.58%) displ. norm : 0.1603244 α lambda -0.9540409E-04 maximum displ.: 0.0832142 α in ANC's #18, #1, #43, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -217.0899015 -0.217090E+03 0.465E-02 0.07 0.0 T 2 -217.0820423 0.785922E-02 0.353E-01 0.14 1.0 T 3 -217.0892589 -0.721661E-02 0.958E-02 0.09 1.0 T 4 -217.0893526 -0.937390E-04 0.921E-02 0.06 1.0 T 5 -217.0900217 -0.669117E-03 0.250E-02 0.08 1.0 T 6 -217.0900184 0.333441E-05 0.210E-02 0.08 1.0 T 7 -217.0900538 -0.354073E-04 0.340E-03 0.07 2.6 T 8 -217.0900543 -0.542465E-06 0.153E-03 0.07 5.8 T 9 -217.0900544 -0.324627E-07 0.107E-03 0.07 8.4 T 10 -217.0900542 0.139046E-06 0.167E-03 0.07 5.4 T 11 -217.0900545 -0.224964E-06 0.114E-04 0.07 78.5 T 12 -217.0900545 0.235124E-08 0.200E-04 0.07 44.8 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.085 sec * total energy : -214.2023053 Eh change -0.6053465E-04 Eh gradient norm : 0.0043868 Eh/α predicted -0.4893624E-04 ( -19.16%) displ. norm : 0.2039608 α lambda -0.9852302E-04 maximum displ.: 0.1189144 α in ANC's #18, #1, #43, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -217.0885658 -0.217089E+03 0.607E-02 0.07 0.0 T 2 -217.0774219 0.111439E-01 0.436E-01 0.17 1.0 T 3 -217.0877095 -0.102876E-01 0.119E-01 0.09 1.0 T 4 -217.0887975 -0.108807E-02 0.259E-02 0.07 1.0 T 5 -217.0887455 0.520381E-04 0.359E-02 0.08 1.0 T 6 -217.0888194 -0.739535E-04 0.186E-02 0.07 1.0 T 7 -217.0888445 -0.250973E-04 0.297E-03 0.07 3.0 T 8 -217.0888448 -0.256180E-06 0.189E-03 0.07 4.7 T 9 -217.0888449 -0.831735E-07 0.156E-03 0.07 5.7 T 10 -217.0888450 -0.114673E-06 0.110E-03 0.07 8.2 T 11 -217.0888451 -0.833293E-07 0.259E-04 0.07 34.6 T 12 -217.0888451 -0.452971E-08 0.118E-04 0.07 75.9 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.085 sec * total energy : -214.2023778 Eh change -0.7250336E-04 Eh gradient norm : 0.0047184 Eh/α predicted -0.5131308E-04 ( -29.23%) displ. norm : 0.1982527 α lambda -0.9869350E-04 maximum displ.: 0.1112173 α in ANC's #18, #1, #43, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -217.0878315 -0.217088E+03 0.553E-02 0.06 0.0 T 2 -217.0765102 0.113213E-01 0.435E-01 0.17 1.0 T 3 -217.0865437 -0.100335E-01 0.136E-01 0.09 1.0 T 4 -217.0879781 -0.143444E-02 0.406E-02 0.07 1.0 T 5 -217.0881050 -0.126817E-03 0.771E-03 0.07 1.2 T 6 -217.0880719 0.330477E-04 0.204E-02 0.07 1.0 T 7 -217.0881062 -0.343424E-04 0.677E-03 0.07 1.3 T 8 -217.0881085 -0.225848E-05 0.368E-03 0.07 2.4 T 9 -217.0881095 -0.981613E-06 0.683E-04 0.07 13.1 T 10 -217.0881095 -0.214834E-07 0.340E-04 0.07 26.3 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.085 sec * total energy : -214.2024502 Eh change -0.7244811E-04 Eh gradient norm : 0.0051735 Eh/α predicted -0.5128766E-04 ( -29.21%) displ. norm : 0.2051377 α lambda -0.1166025E-03 maximum displ.: 0.0914278 α in ANC's #18, #1, #43, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -217.0882870 -0.217088E+03 0.538E-02 0.06 0.0 T 2 -217.0768339 0.114531E-01 0.436E-01 0.17 1.0 T 3 -217.0868126 -0.997864E-02 0.144E-01 0.09 1.0 T 4 -217.0882922 -0.147961E-02 0.575E-02 0.06 1.0 T 5 -217.0885275 -0.235316E-03 0.225E-02 0.07 1.0 T 6 -217.0885216 0.587836E-05 0.230E-02 0.07 1.0 T 7 -217.0885635 -0.419118E-04 0.378E-03 0.07 2.4 T 8 -217.0885631 0.378430E-06 0.399E-03 0.07 2.2 T 9 -217.0885643 -0.114230E-05 0.832E-04 0.07 10.7 T 10 -217.0885643 -0.519090E-07 0.499E-04 0.07 17.9 T 11 -217.0885644 -0.206705E-07 0.163E-04 0.07 54.7 T SCC iter. ... 0 min, 0.230 sec gradient ... 0 min, 0.085 sec * total energy : -214.2025348 Eh change -0.8462994E-04 Eh gradient norm : 0.0053014 Eh/α predicted -0.6075920E-04 ( -28.21%) displ. norm : 0.2151806 α lambda -0.1111008E-03 maximum displ.: 0.0908230 α in ANC's #1, #18, #43, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -217.0891899 -0.217089E+03 0.473E-02 0.06 0.0 T 2 -217.0786440 0.105459E-01 0.411E-01 0.16 1.0 T 3 -217.0876539 -0.900987E-02 0.144E-01 0.09 1.0 T 4 -217.0890129 -0.135896E-02 0.696E-02 0.06 1.0 T 5 -217.0894047 -0.391801E-03 0.185E-02 0.07 1.0 T 6 -217.0893904 0.142779E-04 0.185E-02 0.07 1.0 T 7 -217.0894115 -0.210886E-04 0.838E-03 0.07 1.1 T 8 -217.0894153 -0.383073E-05 0.472E-03 0.07 1.9 T 9 -217.0894171 -0.172865E-05 0.618E-04 0.07 14.5 T 10 -217.0894171 -0.301822E-07 0.369E-04 0.07 24.2 T 11 -217.0894171 -0.969874E-08 0.154E-04 0.07 58.1 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.085 sec * total energy : -214.2026184 Eh change -0.8352260E-04 Eh gradient norm : 0.0050058 Eh/α predicted -0.5812518E-04 ( -30.41%) displ. norm : 0.3000256 α lambda -0.1173972E-03 maximum displ.: 0.1311090 α in ANC's #1, #18, #43, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -217.0884652 -0.217088E+03 0.621E-02 0.06 0.0 T 2 -217.0745132 0.139521E-01 0.481E-01 0.19 1.0 T 3 -217.0856419 -0.111287E-01 0.194E-01 0.10 1.0 T 4 -217.0883416 -0.269970E-02 0.800E-02 0.06 1.0 T 5 -217.0887225 -0.380944E-03 0.408E-02 0.06 1.0 T 6 -217.0887560 -0.334631E-04 0.363E-02 0.07 1.0 T 7 -217.0888337 -0.777156E-04 0.169E-02 0.07 1.0 T 8 -217.0888546 -0.208562E-04 0.688E-03 0.07 1.3 T 9 -217.0888582 -0.360533E-05 0.160E-03 0.07 5.6 T 10 -217.0888583 -0.132058E-06 0.437E-04 0.07 20.5 T 11 -217.0888583 -0.979864E-08 0.266E-04 0.07 33.6 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.085 sec * total energy : -214.2027060 Eh change -0.8759651E-04 Eh gradient norm : 0.0055764 Eh/α predicted -0.6398848E-04 ( -26.95%) displ. norm : 0.3058155 α lambda -0.1766114E-03 maximum displ.: 0.1524262 α in ANC's #1, #7, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -217.0921495 -0.217092E+03 0.444E-02 0.06 0.0 T 2 -217.0851381 0.701143E-02 0.329E-01 0.13 1.0 T 3 -217.0916369 -0.649875E-02 0.863E-02 0.08 1.0 T 4 -217.0911547 0.482167E-03 0.115E-01 0.06 1.0 T 5 -217.0919398 -0.785071E-03 0.623E-02 0.08 1.0 T 6 -217.0922418 -0.302046E-03 0.146E-02 0.07 1.0 T 7 -217.0922553 -0.134577E-04 0.761E-03 0.07 1.2 T 8 -217.0922577 -0.238572E-05 0.445E-03 0.07 2.0 T 9 -217.0922588 -0.111421E-05 0.209E-03 0.07 4.3 T 10 -217.0922590 -0.257882E-06 0.102E-03 0.07 8.8 T 11 -217.0922591 -0.700377E-07 0.228E-04 0.07 39.3 T 12 -217.0922591 -0.421144E-08 0.906E-05 0.07 98.7 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.085 sec * total energy : -214.2027775 Eh change -0.7158313E-04 Eh gradient norm : 0.0056751 Eh/α predicted -0.9656523E-04 ( 34.90%) displ. norm : 0.4430630 α lambda -0.1849795E-03 maximum displ.: 0.2000107 α in ANC's #1, #18, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -217.0854526 -0.217085E+03 0.101E-01 0.06 0.0 T 2 -217.0660806 0.193720E-01 0.602E-01 0.25 1.0 T 3 -217.0807988 -0.147183E-01 0.256E-01 0.11 1.0 T 4 -217.0848499 -0.405110E-02 0.135E-01 0.06 1.0 T 5 -217.0860581 -0.120817E-02 0.581E-02 0.07 1.0 T 6 -217.0861085 -0.503857E-04 0.525E-02 0.07 1.0 T 7 -217.0863187 -0.210194E-03 0.354E-03 0.07 2.5 T 8 -217.0863132 0.551387E-05 0.883E-03 0.07 1.0 T 9 -217.0863191 -0.595490E-05 0.861E-04 0.07 10.4 T 10 -217.0863190 0.832135E-07 0.112E-03 0.07 8.0 T 11 -217.0863191 -0.102463E-06 0.331E-04 0.07 27.0 T 12 -217.0863191 0.207943E-07 0.611E-04 0.07 14.6 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.085 sec * total energy : -214.2028399 Eh change -0.6235767E-04 Eh gradient norm : 0.0074889 Eh/α predicted -0.1106528E-03 ( 77.45%) displ. norm : 0.1415247 α lambda -0.1200067E-03 maximum displ.: 0.0547424 α in ANC's #18, #1, #43, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -217.0899767 -0.217090E+03 0.323E-02 0.07 0.0 T 2 -217.0740889 0.158878E-01 0.467E-01 0.07 1.0 T 3 -217.0887671 -0.146783E-01 0.123E-01 0.06 1.0 T 4 -217.0899333 -0.116612E-02 0.420E-02 0.07 1.0 T 5 -217.0900887 -0.155446E-03 0.800E-03 0.07 1.1 T 6 -217.0900890 -0.303930E-06 0.592E-03 0.07 1.5 T 7 -217.0900901 -0.113749E-05 0.437E-03 0.07 2.0 T 8 -217.0900913 -0.120817E-05 0.376E-04 0.07 23.8 T 9 -217.0900913 0.288728E-08 0.338E-04 0.07 26.5 T 10 -217.0900913 0.677943E-08 0.451E-04 0.07 19.8 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.085 sec * total energy : -214.2029025 Eh change -0.6260561E-04 Eh gradient norm : 0.0026292 Eh/α predicted -0.6120536E-04 ( -2.24%) displ. norm : 0.1589032 α lambda -0.6363159E-04 maximum displ.: 0.0851945 α in ANC's #1, #3, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -217.0903375 -0.217090E+03 0.293E-02 0.07 0.0 T 2 -217.0877328 0.260476E-02 0.208E-01 0.09 1.0 T 3 -217.0903168 -0.258403E-02 0.307E-02 0.06 1.0 T 4 -217.0903628 -0.460022E-04 0.127E-02 0.07 1.0 T 5 -217.0903641 -0.129335E-05 0.573E-03 0.07 1.6 T 6 -217.0903616 0.247677E-05 0.780E-03 0.07 1.1 T 7 -217.0903663 -0.469571E-05 0.175E-03 0.07 5.1 T 8 -217.0903665 -0.209654E-06 0.423E-04 0.07 21.1 T 9 -217.0903665 0.522548E-07 0.859E-04 0.07 10.4 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.085 sec * total energy : -214.2029504 Eh change -0.4788096E-04 Eh gradient norm : 0.0016977 Eh/α predicted -0.3262432E-04 ( -31.86%) displ. norm : 0.5698400 α lambda -0.9695203E-04 maximum displ.: 0.3055167 α in ANC's #1, #18, #3, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -217.0877266 -0.217088E+03 0.976E-02 0.06 0.0 T 2 -217.0725396 0.151870E-01 0.533E-01 0.19 1.0 T 3 -217.0879301 -0.153905E-01 0.655E-02 0.07 1.0 T 4 -217.0878360 0.941039E-04 0.711E-02 0.06 1.0 T 5 -217.0880395 -0.203485E-03 0.291E-02 0.07 1.0 T 6 -217.0880516 -0.121185E-04 0.303E-02 0.06 1.0 T 7 -217.0880912 -0.395628E-04 0.221E-02 0.07 1.0 T 8 -217.0881258 -0.345915E-04 0.639E-03 0.07 1.4 T 9 -217.0881288 -0.302996E-05 0.234E-03 0.07 3.8 T 10 -217.0881289 -0.133346E-06 0.173E-03 0.07 5.2 T 11 -217.0881291 -0.204309E-06 0.375E-04 0.07 23.9 T 12 -217.0881291 -0.657164E-08 0.169E-04 0.07 53.0 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.085 sec * total energy : -214.2030137 Eh change -0.6328335E-04 Eh gradient norm : 0.0057564 Eh/α predicted -0.5547233E-04 ( -12.34%) displ. norm : 0.0797221 α lambda -0.5955574E-04 maximum displ.: 0.0450329 α in ANC's #1, #11, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -217.0897864 -0.217090E+03 0.210E-02 0.07 0.0 T 2 -217.0855246 0.426182E-02 0.246E-01 0.06 1.0 T 3 -217.0897788 -0.425423E-02 0.227E-02 0.07 1.0 T 4 -217.0898151 -0.362502E-04 0.729E-03 0.07 1.2 T 5 -217.0898067 0.842807E-05 0.115E-02 0.07 1.0 T 6 -217.0898166 -0.996447E-05 0.287E-03 0.07 3.1 T 7 -217.0898165 0.981855E-07 0.270E-03 0.07 3.3 T 8 -217.0898170 -0.517674E-06 0.967E-04 0.07 9.2 T 9 -217.0898171 -0.852979E-07 0.145E-04 0.07 61.9 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.085 sec * total energy : -214.2030575 Eh change -0.4387844E-04 Eh gradient norm : 0.0028695 Eh/α predicted -0.2997987E-04 ( -31.68%) displ. norm : 0.1959330 α lambda -0.6144793E-04 maximum displ.: 0.1159864 α in ANC's #1, #11, #9, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -217.0911859 -0.217091E+03 0.396E-02 0.07 0.0 T 2 -217.0770209 0.141650E-01 0.453E-01 0.06 1.0 T 3 -217.0912455 -0.142245E-01 0.248E-02 0.07 1.0 T 4 -217.0912521 -0.660322E-05 0.233E-02 0.07 1.0 T 5 -217.0912735 -0.214131E-04 0.135E-02 0.07 1.0 T 6 -217.0912806 -0.713532E-05 0.864E-03 0.07 1.0 T 7 -217.0912862 -0.555872E-05 0.270E-03 0.07 3.3 T 8 -217.0912865 -0.283181E-06 0.166E-03 0.07 5.4 T 9 -217.0912867 -0.244928E-06 0.234E-04 0.07 38.2 T 10 -217.0912867 -0.446113E-08 0.125E-04 0.07 71.3 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.085 sec * total energy : -214.2031024 Eh change -0.4486084E-04 Eh gradient norm : 0.0015427 Eh/α predicted -0.3191275E-04 ( -28.86%) displ. norm : 0.4160651 α lambda -0.4897503E-04 maximum displ.: 0.2463421 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -217.0900647 -0.217090E+03 0.603E-02 0.08 0.0 T 2 -217.0634716 0.265931E-01 0.619E-01 0.08 1.0 T 3 -217.0901019 -0.266303E-01 0.465E-02 0.06 1.0 T 4 -217.0898221 0.279820E-03 0.737E-02 0.08 1.0 T 5 -217.0902262 -0.404152E-03 0.245E-02 0.07 1.0 T 6 -217.0902328 -0.654665E-05 0.205E-02 0.07 1.0 T 7 -217.0902710 -0.382388E-04 0.160E-03 0.07 5.6 T 8 -217.0902710 0.782077E-08 0.135E-03 0.07 6.6 T 9 -217.0902711 -0.807912E-07 0.703E-04 0.07 12.7 T 10 -217.0902711 -0.549838E-08 0.472E-04 0.07 19.0 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.085 sec * total energy : -214.2031474 Eh change -0.4502212E-04 Eh gradient norm : 0.0026849 Eh/α predicted -0.2637693E-04 ( -41.41%) displ. norm : 0.1474676 α lambda -0.3714866E-04 maximum displ.: 0.0873078 α in ANC's #1, #9, #17, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -217.0914849 -0.217091E+03 0.402E-02 0.07 0.0 T 2 -217.0712387 0.202462E-01 0.536E-01 0.07 1.0 T 3 -217.0910976 -0.198589E-01 0.784E-02 0.06 1.0 T 4 -217.0915788 -0.481136E-03 0.260E-02 0.07 1.0 T 5 -217.0915895 -0.107230E-04 0.236E-02 0.07 1.0 T 6 -217.0916133 -0.237696E-04 0.149E-02 0.07 1.0 T 7 -217.0916323 -0.190205E-04 0.357E-03 0.07 2.5 T 8 -217.0916329 -0.663577E-06 0.861E-04 0.07 10.4 T 9 -217.0916330 -0.470056E-07 0.352E-04 0.07 25.4 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.085 sec * total energy : -214.2031649 Eh change -0.1746263E-04 Eh gradient norm : 0.0027776 Eh/α predicted -0.1897948E-04 ( 8.69%) displ. norm : 0.1191030 α lambda -0.2480371E-04 maximum displ.: 0.0739002 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -217.0906088 -0.217091E+03 0.154E-02 0.07 0.0 T 2 -217.0903370 0.271805E-03 0.642E-02 0.06 1.0 T 3 -217.0905770 -0.240051E-03 0.311E-02 0.07 1.0 T 4 -217.0906109 -0.338659E-04 0.721E-03 0.07 1.2 T 5 -217.0905628 0.480450E-04 0.240E-02 0.07 1.0 T 6 -217.0906118 -0.489540E-04 0.152E-03 0.07 5.9 T 7 -217.0906113 0.479838E-06 0.269E-03 0.07 3.3 T 8 -217.0906119 -0.595008E-06 0.288E-04 0.07 31.0 T 9 -217.0906119 -0.285075E-08 0.149E-04 0.07 60.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.085 sec * total energy : -214.2031835 Eh change -0.1859912E-04 Eh gradient norm : 0.0013333 Eh/α predicted -0.1257910E-04 ( -32.37%) displ. norm : 0.2095799 α lambda -0.2486603E-04 maximum displ.: 0.1359018 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -217.0898572 -0.217090E+03 0.269E-02 0.07 0.0 T 2 -217.0891936 0.663565E-03 0.975E-02 0.06 1.0 T 3 -217.0897136 -0.519983E-03 0.637E-02 0.08 1.0 T 4 -217.0898650 -0.151386E-03 0.113E-02 0.07 1.0 T 5 -217.0897087 0.156348E-03 0.424E-02 0.08 1.0 T 6 -217.0898660 -0.157304E-03 0.193E-03 0.07 4.6 T 7 -217.0898655 0.453469E-06 0.265E-03 0.07 3.4 T 8 -217.0898661 -0.559615E-06 0.517E-04 0.07 17.3 T 9 -217.0898661 -0.387044E-08 0.205E-04 0.07 43.6 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032016 Eh change -0.1808910E-04 Eh gradient norm : 0.0025052 Eh/α predicted -0.1267742E-04 ( -29.92%) displ. norm : 0.0984648 α lambda -0.2227664E-04 maximum displ.: 0.0635863 α in ANC's #1, #9, #7, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -217.0894690 -0.217089E+03 0.164E-02 0.07 0.0 T 2 -217.0890185 0.450524E-03 0.872E-02 0.08 1.0 T 3 -217.0894168 -0.398268E-03 0.330E-02 0.07 1.0 T 4 -217.0894734 -0.566384E-04 0.676E-03 0.07 1.3 T 5 -217.0894720 0.141269E-05 0.700E-03 0.07 1.3 T 6 -217.0894736 -0.162717E-05 0.234E-03 0.07 3.8 T 7 -217.0894739 -0.341612E-06 0.101E-03 0.07 8.8 T 8 -217.0894740 -0.122918E-08 0.773E-04 0.07 11.6 T 9 -217.0894739 0.238861E-07 0.941E-04 0.07 9.5 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032154 Eh change -0.1379031E-04 Eh gradient norm : 0.0021360 Eh/α predicted -0.1125126E-04 ( -18.41%) displ. norm : 0.0820184 α lambda -0.2235240E-04 maximum displ.: 0.0478719 α in ANC's #1, #17, #22, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -217.0903307 -0.217090E+03 0.186E-02 0.07 0.0 T 2 -217.0888100 0.152071E-02 0.154E-01 0.09 1.0 T 3 -217.0903449 -0.153492E-02 0.133E-02 0.07 1.0 T 4 -217.0903464 -0.155341E-05 0.600E-03 0.07 1.5 T 5 -217.0903464 0.515635E-07 0.534E-03 0.07 1.7 T 6 -217.0903466 -0.219687E-06 0.177E-03 0.07 5.1 T 7 -217.0903468 -0.163288E-06 0.792E-04 0.07 11.3 T 8 -217.0903467 0.654179E-07 0.996E-04 0.07 9.0 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032315 Eh change -0.1613780E-04 Eh gradient norm : 0.0019111 Eh/α predicted -0.1125338E-04 ( -30.27%) displ. norm : 0.1841460 α lambda -0.2538227E-04 maximum displ.: 0.1121398 α in ANC's #1, #17, #22, ... * RMSD in coord.: 0.3351412 α energy gain -0.1252710E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9448090420690503E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010101 0.010180 0.010233 0.010264 0.010297 0.010371 0.010459 0.010526 0.010647 0.010826 0.010949 Highest eigenvalues 2.191885 2.216613 2.332848 2.355099 2.356320 2.503435 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -217.0911305 -0.217091E+03 0.461E-02 0.07 0.0 T 2 -217.0831374 0.799317E-02 0.365E-01 0.13 1.0 T 3 -217.0910964 -0.795904E-02 0.466E-02 0.08 1.0 T 4 -217.0911093 -0.128995E-04 0.430E-02 0.07 1.0 T 5 -217.0912512 -0.141931E-03 0.133E-02 0.07 1.0 T 6 -217.0912593 -0.803016E-05 0.253E-03 0.07 3.5 T 7 -217.0912593 -0.233760E-07 0.173E-03 0.07 5.2 T 8 -217.0912589 0.398255E-06 0.248E-03 0.07 3.6 T 9 -217.0912591 -0.178658E-06 0.196E-03 0.07 4.6 T 10 -217.0912593 -0.268220E-06 0.548E-04 0.07 16.3 T 11 -217.0912593 0.248593E-08 0.533E-04 0.07 16.8 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032447 Eh change -0.1318899E-04 Eh gradient norm : 0.0028743 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0216061 α lambda -0.1832219E-04 maximum displ.: 0.0089113 α in ANC's #1, #18, #43, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -217.0908224 -0.217091E+03 0.438E-03 0.07 0.0 T 2 -217.0907910 0.314372E-04 0.233E-02 0.07 1.0 T 3 -217.0908223 -0.312727E-04 0.343E-03 0.07 2.6 T 4 -217.0908196 0.264854E-05 0.663E-03 0.07 1.3 T 5 -217.0908220 -0.238878E-05 0.381E-03 0.07 2.3 T 6 -217.0908223 -0.252522E-06 0.257E-03 0.07 3.5 T 7 -217.0908226 -0.329746E-06 0.180E-03 0.07 5.0 T 8 -217.0908228 -0.245942E-06 0.187E-04 0.07 47.9 T 9 -217.0908228 0.104234E-07 0.386E-04 0.07 23.2 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032578 Eh change -0.1307623E-04 Eh gradient norm : 0.0009207 Eh/α predicted -0.9169879E-05 ( -29.87%) displ. norm : 0.0566938 α lambda -0.1214988E-04 maximum displ.: 0.0273425 α in ANC's #1, #18, #44, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -217.0902597 -0.217090E+03 0.897E-03 0.07 0.0 T 2 -217.0901507 0.108970E-03 0.442E-02 0.07 1.0 T 3 -217.0902474 -0.966786E-04 0.143E-02 0.07 1.0 T 4 -217.0902561 -0.875127E-05 0.927E-03 0.07 1.0 T 5 -217.0902603 -0.412417E-05 0.337E-03 0.07 2.7 T 6 -217.0902589 0.139723E-05 0.491E-03 0.07 1.8 T 7 -217.0902604 -0.158490E-05 0.239E-03 0.07 3.7 T 8 -217.0902609 -0.419189E-06 0.580E-04 0.07 15.4 T 9 -217.0902609 -0.137637E-07 0.447E-04 0.07 20.0 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032677 Eh change -0.9912803E-05 Eh gradient norm : 0.0016351 Eh/α predicted -0.6083865E-05 ( -38.63%) displ. norm : 0.0472963 α lambda -0.6718707E-05 maximum displ.: 0.0251329 α in ANC's #1, #18, #44, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -217.0903105 -0.217090E+03 0.691E-03 0.07 0.0 T 2 -217.0903069 0.351991E-05 0.991E-03 0.07 1.0 T 3 -217.0902851 0.218353E-04 0.200E-02 0.07 1.0 T 4 -217.0903046 -0.194773E-04 0.105E-02 0.07 1.0 T 5 -217.0903104 -0.586263E-05 0.234E-03 0.07 3.8 T 6 -217.0903106 -0.120057E-06 0.137E-03 0.07 6.5 T 7 -217.0903106 -0.446125E-07 0.122E-03 0.07 7.4 T 8 -217.0903107 -0.902174E-07 0.399E-04 0.07 22.4 T 9 -217.0903107 -0.176891E-08 0.338E-04 0.07 26.4 T SCC iter. ... 0 min, 0.189 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032758 Eh change -0.8063118E-05 Eh gradient norm : 0.0014703 Eh/α predicted -0.3397138E-05 ( -57.87%) displ. norm : 0.1533167 α lambda -0.1981948E-04 maximum displ.: 0.0803732 α in ANC's #1, #18, #44, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -217.0904185 -0.217090E+03 0.256E-02 0.07 0.0 T 2 -217.0902430 0.175583E-03 0.707E-02 0.08 1.0 T 3 -217.0900127 0.230225E-03 0.804E-02 0.06 1.0 T 4 -217.0904081 -0.395388E-03 0.164E-02 0.07 1.0 T 5 -217.0903829 0.252435E-04 0.232E-02 0.07 1.0 T 6 -217.0904206 -0.377168E-04 0.453E-03 0.07 2.0 T 7 -217.0904200 0.600395E-06 0.503E-03 0.07 1.8 T 8 -217.0904219 -0.186310E-05 0.201E-03 0.07 4.5 T 9 -217.0904222 -0.324628E-06 0.662E-04 0.07 13.5 T 10 -217.0904222 -0.190684E-07 0.362E-04 0.07 24.7 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.085 sec * total energy : -214.2032904 Eh change -0.1463684E-04 Eh gradient norm : 0.0013253 Eh/α predicted -0.1001355E-04 ( -31.59%) displ. norm : 0.0934294 α lambda -0.1209539E-04 maximum displ.: 0.0534868 α in ANC's #1, #18, #44, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -217.0904576 -0.217090E+03 0.142E-02 0.07 0.0 T 2 -217.0904570 0.568234E-06 0.126E-02 0.07 1.0 T 3 -217.0904285 0.285153E-04 0.229E-02 0.07 1.0 T 4 -217.0903562 0.723387E-04 0.414E-02 0.07 1.0 T 5 -217.0904549 -0.987492E-04 0.705E-03 0.07 1.3 T 6 -217.0904585 -0.353192E-05 0.127E-03 0.07 7.0 T 7 -217.0904575 0.955221E-06 0.361E-03 0.07 2.5 T 8 -217.0904585 -0.980941E-06 0.916E-04 0.07 9.8 T 9 -217.0904585 -0.223755E-07 0.706E-04 0.07 12.7 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033023 Eh change -0.1196002E-04 Eh gradient norm : 0.0012690 Eh/α predicted -0.6073668E-05 ( -49.22%) displ. norm : 0.1166052 α lambda -0.1299520E-04 maximum displ.: 0.0687676 α in ANC's #1, #18, #44, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -217.0905985 -0.217091E+03 0.169E-02 0.07 0.0 T 2 -217.0904592 0.139322E-03 0.591E-02 0.08 1.0 T 3 -217.0904444 0.147122E-04 0.473E-02 0.07 1.0 T 4 -217.0905931 -0.148686E-03 0.119E-02 0.07 1.0 T 5 -217.0905987 -0.554272E-05 0.542E-03 0.07 1.6 T 6 -217.0905986 0.123212E-06 0.505E-03 0.07 1.8 T 7 -217.0906005 -0.190860E-05 0.174E-03 0.07 5.1 T 8 -217.0906007 -0.210070E-06 0.526E-04 0.07 17.0 T 9 -217.0906006 0.942673E-07 0.111E-03 0.07 8.0 T 10 -217.0906007 -0.925262E-07 0.338E-04 0.07 26.5 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033164 Eh change -0.1406001E-04 Eh gradient norm : 0.0009649 Eh/α predicted -0.6537805E-05 ( -53.50%) displ. norm : 0.1636659 α lambda -0.1466324E-04 maximum displ.: 0.0985949 α in ANC's #1, #18, #44, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -217.0903322 -0.217090E+03 0.181E-02 0.07 0.0 T 2 -217.0898547 0.477490E-03 0.831E-02 0.06 1.0 T 3 -217.0903156 -0.460838E-03 0.274E-02 0.07 1.0 T 4 -217.0903340 -0.184222E-04 0.114E-02 0.07 1.0 T 5 -217.0903296 0.437218E-05 0.876E-03 0.07 1.0 T 6 -217.0903356 -0.600618E-05 0.378E-03 0.07 2.4 T 7 -217.0903370 -0.138007E-05 0.651E-04 0.07 13.7 T 8 -217.0903370 0.412005E-07 0.841E-04 0.07 10.6 T 9 -217.0903370 -0.523638E-07 0.328E-04 0.07 27.2 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033326 Eh change -0.1621740E-04 Eh gradient norm : 0.0011154 Eh/α predicted -0.7421013E-05 ( -54.24%) displ. norm : 0.1377793 α lambda -0.1161776E-04 maximum displ.: 0.0886998 α in ANC's #1, #18, #2, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -217.0904537 -0.217090E+03 0.138E-02 0.07 0.0 T 2 -217.0902478 0.205907E-03 0.534E-02 0.07 1.0 T 3 -217.0904524 -0.204637E-03 0.151E-02 0.07 1.0 T 4 -217.0904487 0.371796E-05 0.128E-02 0.07 1.0 T 5 -217.0904321 0.166563E-04 0.170E-02 0.07 1.0 T 6 -217.0904560 -0.239479E-04 0.118E-03 0.07 7.6 T 7 -217.0904559 0.134102E-06 0.144E-03 0.07 6.2 T 8 -217.0904559 0.137764E-07 0.150E-03 0.07 6.0 T 9 -217.0904561 -0.191086E-06 0.970E-05 0.07 92.2 T 10 -217.0904561 0.134773E-08 0.163E-04 0.07 54.8 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033448 Eh change -0.1221746E-04 Eh gradient norm : 0.0007620 Eh/α predicted -0.5862769E-05 ( -52.01%) displ. norm : 0.1191652 α lambda -0.7439726E-05 maximum displ.: 0.0778669 α in ANC's #1, #18, #2, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -217.0900726 -0.217090E+03 0.118E-02 0.07 0.0 T 2 -217.0898168 0.255757E-03 0.639E-02 0.07 1.0 T 3 -217.0900736 -0.256732E-03 0.757E-03 0.07 1.2 T 4 -217.0900713 0.232270E-05 0.877E-03 0.07 1.0 T 5 -217.0900606 0.106300E-04 0.138E-02 0.07 1.0 T 6 -217.0900749 -0.142558E-04 0.122E-03 0.07 7.3 T 7 -217.0900745 0.351688E-06 0.237E-03 0.07 3.8 T 8 -217.0900750 -0.439076E-06 0.357E-04 0.07 25.1 T 9 -217.0900750 0.808782E-08 0.422E-04 0.07 21.2 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033527 Eh change -0.7876108E-05 Eh gradient norm : 0.0011625 Eh/α predicted -0.3744715E-05 ( -52.45%) displ. norm : 0.0928339 α lambda -0.9773425E-05 maximum displ.: 0.0660998 α in ANC's #1, #18, #2, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -217.0909313 -0.217091E+03 0.171E-02 0.07 0.0 T 2 -217.0896418 0.128946E-02 0.145E-01 0.06 1.0 T 3 -217.0909339 -0.129210E-02 0.180E-02 0.07 1.0 T 4 -217.0909341 -0.229822E-06 0.109E-02 0.07 1.0 T 5 -217.0909169 0.171972E-04 0.185E-02 0.07 1.0 T 6 -217.0909380 -0.210669E-04 0.703E-03 0.07 1.3 T 7 -217.0909398 -0.180218E-05 0.503E-03 0.07 1.8 T 8 -217.0909418 -0.206307E-05 0.391E-04 0.07 22.9 T 9 -217.0909419 -0.125685E-07 0.160E-04 0.07 56.0 T 10 -217.0909419 0.705970E-08 0.299E-04 0.07 29.9 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033599 Eh change -0.7147710E-05 Eh gradient norm : 0.0012974 Eh/α predicted -0.4910079E-05 ( -31.31%) displ. norm : 0.0866077 α lambda -0.6568217E-05 maximum displ.: 0.0587743 α in ANC's #1, #18, #2, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -217.0904747 -0.217090E+03 0.825E-03 0.07 0.0 T 2 -217.0904647 0.998531E-05 0.132E-02 0.07 1.0 T 3 -217.0904389 0.258680E-04 0.249E-02 0.07 1.0 T 4 -217.0904747 -0.358548E-04 0.602E-03 0.07 1.5 T 5 -217.0904588 0.159318E-04 0.142E-02 0.07 1.0 T 6 -217.0904750 -0.161978E-04 0.124E-03 0.07 7.2 T 7 -217.0904747 0.266415E-06 0.211E-03 0.07 4.2 T 8 -217.0904750 -0.301627E-06 0.720E-04 0.07 12.4 T 9 -217.0904751 -0.461967E-07 0.126E-04 0.07 71.0 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033662 Eh change -0.6347188E-05 Eh gradient norm : 0.0007297 Eh/α predicted -0.3295574E-05 ( -48.08%) displ. norm : 0.0544497 α lambda -0.3945381E-05 maximum displ.: 0.0394387 α in ANC's #1, #18, #2, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -217.0903354 -0.217090E+03 0.533E-03 0.07 0.0 T 2 -217.0903276 0.777611E-05 0.112E-02 0.07 1.0 T 3 -217.0903269 0.712843E-06 0.125E-02 0.07 1.0 T 4 -217.0903353 -0.846198E-05 0.388E-03 0.07 2.3 T 5 -217.0903280 0.733159E-05 0.970E-03 0.07 1.0 T 6 -217.0903356 -0.760711E-05 0.892E-04 0.07 10.0 T 7 -217.0903355 0.131407E-06 0.149E-03 0.07 6.0 T 8 -217.0903356 -0.177542E-06 0.141E-04 0.07 63.5 T 9 -217.0903356 0.863142E-08 0.334E-04 0.07 26.8 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.085 sec * total energy : -214.2033709 Eh change -0.4687153E-05 Eh gradient norm : 0.0006062 Eh/α predicted -0.1975502E-05 ( -57.85%) displ. norm : 0.0640759 α lambda -0.5078140E-05 maximum displ.: 0.0451427 α in ANC's #1, #2, #5, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 55 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0371582 Eh -23.3171 kcal/mol total RMSD : 0.7430610 a0 0.3932 Å total power (kW/mol): -1.7737961 (step) -4.4291 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 22.027 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.647 sec ( 2.938%) ANC generation ... 0 min, 0.049 sec ( 0.221%) coordinate transformation ... 0 min, 0.014 sec ( 0.061%) single point calculation ... 0 min, 18.619 sec ( 84.529%) optimization log ... 0 min, 2.544 sec ( 11.550%) hessian update ... 0 min, 0.007 sec ( 0.033%) rational function ... 0 min, 0.046 sec ( 0.207%) ================ final structure: ================ 125 xtb: 6.5.1 (b24c23e) N -3.01921250077347 3.64876642383510 4.77751315046343 Mo -3.79271363831848 2.32338069572685 3.38679474619677 N -4.81622974121751 1.07754817312091 4.62549242657140 C -4.06734330170085 0.14842968809954 5.44141480347188 C -2.76321675375772 0.79977665599187 5.88709177767508 N -2.03512939039987 1.30077515505822 4.72663418836644 C -1.05586734016776 2.32501662152217 5.09609797534412 C -1.77708820443393 3.60822549704155 5.50389474325301 C -1.32573000244678 0.22313506139583 4.03119283704299 C -1.34321187708623 0.57072301449591 2.53855628604110 N -2.69206977758778 0.96230626548700 2.23394012801446 H -1.15368534779967 4.48475381209967 5.27648396629974 H -1.95851860421434 3.61021006155170 6.58681159607799 H -0.43688592376791 2.51599034778886 4.21902247155186 H -0.40656711031291 1.97272578864635 5.90952699565603 H -1.00849825089761 -0.27718271999839 1.93108732621614 H -0.67924988119221 1.41575543498286 2.33545557532511 H -1.85881299716778 -0.71832615522317 4.17766124621792 H -0.30442840808405 0.10378160291096 4.41261704440435 H -4.63589581948929 -0.12728471070640 6.34006189703451 H -3.86424139119344 -0.78001738265138 4.87960897209308 H -3.01718826748182 1.63785690304720 6.54155132524785 H -2.15861508902491 0.07894114933399 6.45850246719084 C -10.74243632971256 1.22453680729135 7.22764444177961 C -9.57764402452162 2.04728181354188 7.72315858351110 O -9.65655592957313 3.23563260992484 7.96726885553401 N -8.44287247557975 1.30438136632932 7.85859886423102 C -7.18689521065552 1.70568020710323 8.29307437796759 C -6.20961789222576 0.71760985263468 8.43405860706942 C -4.93529065991202 1.04839789418080 8.84389724498963 C -4.63917957177404 2.36820202803102 9.12989558318983 F -3.36061272943337 2.67478796325079 9.46804902511599 C -5.59049075917494 3.37791407449148 9.01555748725142 C -5.23855719328174 4.79040520764853 9.34107391213236 O -4.57833471071606 5.08833026914690 10.31168234418316 C -5.73298234285702 5.80935937439080 8.33271309529595 C -5.52261891100528 5.27405692393090 6.94387974224206 C -6.58272915089366 5.10650210540298 6.05124640107755 C -6.34026196835536 4.47409166214225 4.84499455613305 N -5.14856195995760 4.01681323689146 4.51417378240513 C -4.10149685151532 4.21099969146308 5.33249618823682 C -4.25548774054895 4.86524001323639 6.56725323027935 C -6.86844544647792 3.02790788302206 8.58980674064339 C -1.91799254220315 -1.81158076302837 9.84216196432295 C -2.46848161486264 -2.38772364691450 8.56179356573839 O -3.64793003068372 -2.66601004059869 8.41260467341110 N -1.52139964289642 -2.56769106221686 7.60428123927345 C -1.65006262784669 -3.06519513121379 6.29804129723118 C -0.47069478900975 -3.38847077291002 5.61624509866807 C -0.54198292511927 -3.88220611623307 4.32658765380355 C -1.76566362885486 -4.02174369412636 3.70497747865918 F -1.74605050957522 -4.54500559663568 2.45163979066554 C -2.97030737903203 -3.67447525583147 4.33476858189103 C -4.32276842218862 -3.74524424964466 3.76094344971409 O -5.31025593720511 -3.74163452012917 4.49792486168715 C -4.50695768928771 -3.66714807940788 2.25245750628200 C -4.59835944671611 -2.18709271352496 1.98070062711914 C -5.83730931063104 -1.57338773795515 1.77990342937990 C -5.89131705455387 -0.19393745923949 1.72834612368176 N -4.82647308372007 0.57269444838669 1.88227838935960 C -3.61637551061000 0.00627176254186 2.03291964371937 C -3.46789694156324 -1.39411226000630 2.05276787738194 C -2.86836686769821 -3.21857585550757 5.66260387665795 C -2.75396347669761 -6.05947716540909 8.95124802482281 C -4.04774047767128 -6.39428764785518 8.24051573693954 O -4.36787944063546 -7.53087586017915 7.95218948286111 N -4.79398044674784 -5.28715228707862 7.97420642953475 C -6.01077648548773 -5.19218873914601 7.30570057088194 C -6.65315056712809 -6.27890044874086 6.71471175508332 C -7.84528931888213 -6.09274761456117 6.03839377308817 C -8.37742415108773 -4.82530024565502 5.92701952144590 F -9.54998778277430 -4.66753506542115 5.26052215912705 C -7.76924860897401 -3.72007721948000 6.51880519466689 C -8.28491012133565 -2.34023546326561 6.38760673348359 O -8.28923021123501 -1.57110727163533 7.33473734807018 C -8.72374262168933 -1.91504596603713 5.00669885376002 C -8.09787104183578 -0.58896243088936 4.65443824664200 C -8.84021801818210 0.45233382194592 4.10456104805826 C -8.15962600465308 1.61210374392279 3.76861947914548 N -6.87147064465184 1.79501602527997 3.95161348803191 C -6.13668067099455 0.81598945043977 4.49447338236225 C -6.74323963841738 -0.40804744499190 4.85681838550326 C -6.59442383430976 -3.93036920476692 7.22914366006846 H -10.53297909238036 0.89265711301000 6.21320929237315 H -10.88440654313710 0.34992157761798 7.85829857507698 H -11.64389943691616 1.83053887856569 7.23037545390806 H -8.50455921734972 0.31428509226428 7.62703520912214 H -6.46484606936696 -0.30921728833588 8.22143582776177 H -4.17360432984782 0.29251895268719 8.94810542388824 H -5.19231075368839 6.74443437345520 8.49656032917291 H -6.79430860787780 5.99026643881091 8.51335863126504 H -7.57557509800818 5.44243729270558 6.30216212402412 H -7.12474769030120 4.31482489682144 4.12165640267517 H -3.42211589492108 5.00987370382486 7.23828771718415 H -7.63620917152927 3.77722557129340 8.50586236840488 H -1.53311829912466 -0.80798279276574 9.66965596735955 H -2.71018196377719 -1.76164009208501 10.58428471116847 H -1.10950037819891 -2.43178115264062 10.22292213700728 H -0.56486187459805 -2.37204986880430 7.87796191541979 H 0.48885770232264 -3.27049641682568 6.09450063513442 H 0.34954143904850 -4.16810770511691 3.79116276299817 H -3.69352725421487 -4.12511307779154 1.69922341669333 H -5.44811854098879 -4.15423555450316 1.99431848596376 H -6.73578560394763 -2.16284926591298 1.69033993364939 H -6.82927974615570 0.32326256933322 1.57693848900449 H -2.49889041114061 -1.85000462243067 2.18411226805280 H -3.78936396640290 -2.97770740620006 6.16743974635420 H -2.25643592270364 -6.97991687485584 9.24246973316690 H -2.10819335917977 -5.50147358588814 8.27680646347156 H -2.95503244074923 -5.45589073958668 9.83264787163426 H -4.40357476722928 -4.38369243024536 8.23354205032774 H -6.21450124262907 -7.26044118526755 6.78322652285437 H -8.35710677737482 -6.92449587472810 5.58071805109503 H -9.81431078069108 -1.83756117013542 4.99148545294528 H -8.42218899644150 -2.66708118548940 4.27602468615525 H -9.89740059057463 0.34940937697355 3.91369338373520 H -8.68752961093240 2.44423041530886 3.31815404842949 H -6.16189903556198 -1.23850254526196 5.22914256996071 H -6.10518593225392 -3.08559327160895 7.69088853665954 N -2.40602925501166 3.77511740509407 1.99588069073455 H -2.90217107387448 4.64322316550919 1.80219753549353 H -2.24680201926499 3.30486517100385 1.10653496216477 H -1.50366252986461 4.02230096931300 2.39331448202578 N -5.04845057838788 3.03981730435582 2.23313526950372 N -5.76037929038940 3.51464924862126 1.50779345474908 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0710 N1-C8=1.4395 N1-C41=1.3399 Mo2-N1=2.0710 Mo2-N3=2.0332 Mo2-N6=2.4352 Mo2-N11=2.0960 Mo2-N40=2.4448 Mo2-C41=2.7284 Mo2-N60=2.5293 Mo2-C61=2.6894 Mo2-N120=2.4424 Mo2-N124=1.8496 N3-Mo2=2.0332 N3-C4=1.4456 N3-C81=1.3525 C4-N3=1.4456 C4-C5=1.5243 C4-H20=1.0986 C4-H21=1.1040 C5-C4=1.5243 C5-N6=1.4587 C5-H22=1.0933 C5-H23=1.1008 N6-Mo2=2.4352 N6-C5=1.4587 N6-C7=1.4644 N6-C9=1.4657 C7-N6=1.4644 C7-C8=1.5274 C7-H14=1.0904 C7-H15=1.0988 C8-N1=1.4395 C8-C7=1.5274 C8-H12=1.0994 C8-H13=1.0980 C9-N6=1.4657 C9-C10=1.5327 C9-H18=1.0918 C9-H19=1.0967 C10-C9=1.5327 C10-N11=1.4372 C10-H16=1.0954 C10-H17=1.0937 N11-Mo2=2.0960 N11-C10=1.4372 N11-C61=1.3449 H12-C8=1.0994 H13-C8=1.0980 H14-C7=1.0904 H15-C7=1.0988 H16-C10=1.0954 H17-C10=1.0937 H18-C9=1.0918 H19-C9=1.0967 H20-C4=1.0986 H21-C4=1.1040 H22-C5=1.0933 H23-C5=1.1008 C24-C25=1.5097 C24-H84=1.0877 C24-H85=1.0876 C24-H86=1.0862 C25-C24=1.5097 C25-O26=1.2157 C25-N27=1.3631 O26-C25=1.2157 N27-C25=1.3631 N27-C28=1.3883 N27-H87=1.0187 C28-N27=1.3883 C28-C29=1.3969 C28-C43=1.3920 C29-C28=1.3969 C29-C30=1.3789 C29-H88=1.0792 C30-C29=1.3789 C30-C31=1.3825 C30-H89=1.0781 C31-C30=1.3825 C31-F32=1.3576 C31-C33=1.3920 F32-C31=1.3576 C33-C31=1.3920 C33-C34=1.4916 C33-C43=1.3917 C34-C33=1.4916 C34-O35=1.2111 C34-C36=1.5164 O35-C34=1.2111 C36-C34=1.5164 C36-C37=1.5032 C36-H90=1.0925 C36-H91=1.0917 C37-C36=1.5032 C37-C38=1.3960 C37-C42=1.3837 C38-C37=1.3960 C38-C39=1.3834 C38-H92=1.0778 C39-C38=1.3834 C39-N40=1.3186 C39-H93=1.0789 N40-Mo2=2.4448 N40-C39=1.3186 N40-C41=1.3430 C41-N1=1.3399 C41-Mo2=2.7284 C41-N40=1.3430 C41-C42=1.4058 C42-C37=1.3837 C42-C41=1.4058 C42-H94=1.0797 C43-C28=1.3920 C43-C33=1.3917 C43-H95=1.0761 C44-C45=1.5081 C44-H96=1.0886 C44-H97=1.0866 C44-H98=1.0878 C45-C44=1.5081 C45-O46=1.2210 C45-N47=1.3587 O46-C45=1.2210 N47-C45=1.3587 N47-C48=1.4037 N47-H99=1.0140 C48-N47=1.4037 C48-C49=1.4001 C48-C63=1.3826 C49-C48=1.4001 C49-C50=1.3828 C49-H100=1.0786 C50-C49=1.3828 C50-C51=1.3796 C50-H101=1.0785 C51-C50=1.3796 C51-F52=1.3583 C51-C53=1.4030 F52-C51=1.3583 C53-C51=1.4030 C53-C54=1.4709 C53-C63=1.4076 C54-C53=1.4709 C54-O55=1.2322 C54-C56=1.5217 O55-C54=1.2322 C56-C54=1.5217 C56-C57=1.5076 C56-H102=1.0851 C56-H103=1.0907 C57-C56=1.5076 C57-C58=1.3971 C57-C62=1.3827 C58-C57=1.3971 C58-C59=1.3815 C58-H104=1.0783 C59-C58=1.3815 C59-N60=1.3211 C59-H105=1.0818 N60-Mo2=2.5293 N60-C59=1.3211 N60-C61=1.3446 C61-Mo2=2.6894 C61-N11=1.3449 C61-N60=1.3446 C61-C62=1.4084 C62-C57=1.3827 C62-C61=1.4084 C62-H106=1.0789 C63-C48=1.3826 C63-C53=1.4076 C63-H107=1.0775 C64-C65=1.5136 C64-H108=1.0861 C64-H109=1.0878 C64-H110=1.0870 C65-C64=1.5136 C65-O66=1.2155 C65-N67=1.3614 O66-C65=1.2155 N67-C65=1.3614 N67-C68=1.3916 N67-H111=1.0178 C68-N67=1.3916 C68-C69=1.3939 C68-C83=1.3924 C69-C68=1.3939 C69-C70=1.3832 C69-H112=1.0773 C70-C69=1.3832 C70-C71=1.3791 C70-H113=1.0785 C71-C70=1.3791 C71-F72=1.3579 C71-C73=1.3934 F72-C71=1.3579 C73-C71=1.3934 C73-C74=1.4789 C73-C83=1.3889 C74-C73=1.4789 C74-O75=1.2201 C74-C76=1.5101 O75-C74=1.2201 C76-C74=1.5101 C76-C77=1.5081 C76-H114=1.0934 C76-H115=1.0910 C77-C76=1.5081 C77-C78=1.3920 C77-C82=1.3816 C78-C77=1.3920 C78-C79=1.3860 C78-H116=1.0792 C79-C78=1.3860 C79-N80=1.3139 C79-H117=1.0835 N80-C79=1.3139 N80-C81=1.3391 C81-N3=1.3525 C81-N80=1.3391 C81-C82=1.4133 C82-C77=1.3816 C82-C81=1.4133 C82-H118=1.0799 C83-C68=1.3924 C83-C73=1.3889 C83-H119=1.0799 H84-C24=1.0877 H85-C24=1.0876 H86-C24=1.0862 H87-N27=1.0187 H88-C29=1.0792 H89-C30=1.0781 H90-C36=1.0925 H91-C36=1.0917 H92-C38=1.0778 H93-C39=1.0789 H94-C42=1.0797 H95-C43=1.0761 H96-C44=1.0886 H97-C44=1.0866 H98-C44=1.0878 H99-N47=1.0140 H100-C49=1.0786 H101-C50=1.0785 H102-C56=1.0851 H103-C56=1.0907 H104-C58=1.0783 H105-C59=1.0818 H106-C62=1.0789 H107-C63=1.0775 H108-C64=1.0861 H109-C64=1.0878 H110-C64=1.0870 H111-N67=1.0178 H112-C69=1.0773 H113-C70=1.0785 H114-C76=1.0934 H115-C76=1.0910 H116-C78=1.0792 H117-C79=1.0835 H118-C82=1.0799 H119-C83=1.0799 N120-Mo2=2.4424 N120-H121=1.0185 N120-H122=1.0185 N120-H123=1.0165 H121-N120=1.0185 H122-N120=1.0185 H123-N120=1.0165 N124-Mo2=1.8496 N124-N125=1.1218 N125-N124=1.1218 C H Rav=1.0869 sigma=0.0077 Rmin=1.0761 Rmax=1.1040 45 C C Rav=1.4301 sigma=0.0566 Rmin=1.3789 Rmax=1.5327 45 N H Rav=1.0173 sigma=0.0017 Rmin=1.0140 Rmax=1.0187 6 N C Rav=1.3807 sigma=0.0503 Rmin=1.3139 Rmax=1.4657 21 N N Rav=1.1218 sigma=0.0000 Rmin=1.1218 Rmax=1.1218 1 O C Rav=1.2193 sigma=0.0066 Rmin=1.2111 Rmax=1.2322 6 F C Rav=1.3580 sigma=0.0003 Rmin=1.3576 Rmax=1.3583 3 Mo C Rav=2.7089 sigma=0.0195 Rmin=2.6894 Rmax=2.7284 2 Mo N Rav=2.2377 sigma=0.2369 Rmin=1.8496 Rmax=2.5293 8 selected bond angles (degree) -------------------- C8-N1-Mo2=130.02 C41-N1-Mo2=104.18 C41-N1-C8=119.99 N3-Mo2-N1= 99.85 N6-Mo2-N1= 68.27 N6-Mo2-N3= 76.75 N11-Mo2-N1=126.07 N11-Mo2-N3=101.63 N11-Mo2-N6= 69.57 N40-Mo2-N1= 56.92 N40-Mo2-N3= 82.20 N40-Mo2-N6=115.94 N40-Mo2-N11=174.09 C41-Mo2-N1= 28.43 C41-Mo2-N3= 86.13 C41-Mo2-N6= 88.85 C41-Mo2-N11=154.28 C41-Mo2-N40= 29.45 N60-Mo2-N1=174.31 N60-Mo2-N3= 74.49 N60-Mo2-N6=109.37 N60-Mo2-N11= 55.80 N60-Mo2-N40=121.81 N60-Mo2-C41=148.96 C61-Mo2-N1=149.87 C61-Mo2-N3= 79.15 C61-Mo2-N6= 82.41 C61-Mo2-N11= 29.45 C61-Mo2-N40=149.91 C61-Mo2-C41=164.25 C61-Mo2-N60= 29.66 N120-Mo2-N1= 77.88 N120-Mo2-N3=175.54 N120-Mo2-N6= 98.81 N120-Mo2-N11= 76.97 N120-Mo2-N40= 99.54 N120-Mo2-C41= 93.39 N120-Mo2-N60=107.74 N120-Mo2-C61=100.85 N124-Mo2-N1=115.12 N124-Mo2-N3=106.00 N124-Mo2-N6=174.78 N124-Mo2-N11=105.37 N124-Mo2-N40= 69.07 N124-Mo2-C41= 95.74 N124-Mo2-N60= 67.64 N124-Mo2-C61= 93.68 N124-Mo2-N120= 78.46 C4-N3-Mo2=118.48 C81-N3-Mo2=123.43 C81-N3-C4=115.86 C5-C4-N3=109.49 H20-C4-N3=110.79 H20-C4-C5=108.11 H21-C4-N3=110.40 H21-C4-C5=110.53 H21-C4-H20=107.48 N6-C5-C4=109.95 H22-C5-C4=107.69 H22-C5-N6=109.20 H23-C5-C4=109.99 H23-C5-N6=111.33 H23-C5-H22=108.59 C5-N6-Mo2=102.81 C7-N6-Mo2=109.13 C7-N6-C5=111.92 C9-N6-Mo2=113.39 C9-N6-C5=111.50 C9-N6-C7=108.08 C8-C7-N6=109.83 H14-C7-N6=107.41 H14-C7-C8=109.61 H15-C7-N6=110.96 H15-C7-C8=110.53 H15-C7-H14=108.43 C7-C8-N1=107.24 H12-C8-N1=111.25 H12-C8-C7=110.29 H13-C8-N1=110.80 H13-C8-C7=110.05 H13-C8-H12=107.23 C10-C9-N6=106.85 H18-C9-N6=109.51 H18-C9-C10=108.70 H19-C9-N6=111.45 H19-C9-C10=111.96 H19-C9-H18=108.31 N11-C10-C9=106.20 H16-C10-C9=111.16 H16-C10-N11=112.34 H17-C10-C9=110.44 H17-C10-N11=108.66 H17-C10-H16=108.03 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 89.98 N3-Mo2-N1-C41=297.68 N6-Mo2-N1-C8= 18.62 N6-Mo2-N1-C41=226.32 N11-Mo2-N1-C8=337.67 N11-Mo2-N1-C41=185.37 N40-Mo2-N1-C8=163.87 N40-Mo2-N1-C41= 11.57 C41-Mo2-N1-C8=152.30 N60-Mo2-N1-C8= 85.01 N60-Mo2-N1-C41=292.72 C61-Mo2-N1-C8= 4.65 C61-Mo2-N1-C41=212.35 N120-Mo2-N1-C8=273.89 N120-Mo2-N1-C41=121.59 N124-Mo2-N1-C8=202.95 N124-Mo2-N1-C41= 50.65 C4-N3-Mo2-N1=286.28 C4-N3-Mo2-N6=351.00 C4-N3-Mo2-N11= 56.51 C4-N3-Mo2-N40=231.93 C4-N3-Mo2-C41=261.28 C4-N3-Mo2-N60=105.77 C4-N3-Mo2-C61= 75.66 C4-N3-Mo2-N120=345.24 C4-N3-Mo2-N124=166.41 C81-N3-Mo2-N1=123.95 C81-N3-Mo2-N6=188.68 C81-N3-Mo2-N11=254.18 C81-N3-Mo2-N40= 69.61 C81-N3-Mo2-C41= 98.95 C81-N3-Mo2-N60=303.44 C81-N3-Mo2-C61=273.33 C81-N3-Mo2-N120=182.92 C81-N3-Mo2-N124= 4.09 C5-C4-N3-Mo2= 35.64 C5-C4-N3-C81=199.28 H20-C4-N3-Mo2=154.78 H20-C4-N3-C81=318.43 H21-C4-N3-Mo2=273.73 H21-C4-N3-C81= 77.37 N6-C5-C4-N3=306.33 N6-C5-C4-H20=185.55 N6-C5-C4-H21= 68.16 H22-C5-C4-N3= 65.21 H22-C5-C4-H20=304.43 H22-C5-C4-H21=187.04 H23-C5-C4-N3=183.39 H23-C5-C4-H20= 62.60 H23-C5-C4-H21=305.22 C5-N6-Mo2-N1= 87.09 C5-N6-Mo2-N3=340.65 C5-N6-Mo2-N11=232.68 C5-N6-Mo2-N40= 55.02 C5-N6-Mo2-C41= 66.95 C5-N6-Mo2-N60=272.62 C5-N6-Mo2-C61=260.08 C5-N6-Mo2-N120=160.20 C5-N6-Mo2-N124=218.36 C7-N6-Mo2-N1=328.14 C7-N6-Mo2-N3=221.70 C7-N6-Mo2-N11=113.73 C7-N6-Mo2-N40=296.07 C7-N6-Mo2-C41=308.00 C7-N6-Mo2-N60=153.67 C7-N6-Mo2-C61=141.12 C7-N6-Mo2-N120= 41.25 C7-N6-Mo2-N124= 99.41 C9-N6-Mo2-N1=207.62 C9-N6-Mo2-N3=101.18 C9-N6-Mo2-N11=353.20 C9-N6-Mo2-N40=175.54 C9-N6-Mo2-C41=187.47 C9-N6-Mo2-N60= 33.14 C9-N6-Mo2-C61= 20.60 C9-N6-Mo2-N120=280.73 C9-N6-Mo2-N124=338.88 Mo2-N6-C5-C4= 42.61 Mo2-N6-C5-H22=284.66 Mo2-N6-C5-H23=164.77 C7-N6-C5-C4=159.60 C7-N6-C5-H22= 41.65 C7-N6-C5-H23=281.75 C9-N6-C5-C4=280.80 C9-N6-C5-H22=162.85 C9-N6-C5-H23= 42.95 C8-C7-N6-Mo2= 42.25 C8-C7-N6-C5=289.14 C8-C7-N6-C9=165.98 H14-C7-N6-Mo2=283.11 H14-C7-N6-C5=170.00 H14-C7-N6-C9= 46.84 H15-C7-N6-Mo2=164.75 H15-C7-N6-C5= 51.64 H15-C7-N6-C9=288.49 C7-C8-N1-Mo2=358.68 C7-C8-N1-C41=147.33 H12-C8-N1-Mo2=119.37 H12-C8-N1-C41=268.01 H13-C8-N1-Mo2=238.56 H13-C8-N1-C41= 27.20 N1-C8-C7-N6=330.91 N1-C8-C7-H14= 88.70 N1-C8-C7-H15=208.16 H12-C8-C7-N6=209.62 H12-C8-C7-H14=327.41 H12-C8-C7-H15= 86.87 H13-C8-C7-N6= 91.51 H13-C8-C7-H14=209.29 H13-C8-C7-H15=328.76 C10-C9-N6-Mo2= 30.82 C10-C9-N6-C5=146.29 C10-C9-N6-C7=269.70 H18-C9-N6-Mo2=273.25 H18-C9-N6-C5= 28.72 H18-C9-N6-C7=152.13 H19-C9-N6-Mo2=153.43 H19-C9-N6-C5=268.89 H19-C9-N6-C7= 32.30 N11-C10-C9-N6=313.69 N11-C10-C9-H18= 71.79 N11-C10-C9-H19=191.40 H16-C10-C9-N6=191.22 H16-C10-C9-H18=309.31 H16-C10-C9-H19= 68.93 H17-C10-C9-N6= 71.31 H17-C10-C9-H18=189.41 H17-C10-C9-H19=309.03 CMA Distance (Angstroems) --------------------------- R(CMA): 5.1210 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 353 : : # atomic orbitals 352 : : # shells 200 : : # electrons 383 : : 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 -217.0903356 -0.217090E+03 0.671E-05 0.07 0.0 T 2 -217.0903356 0.396414E-07 0.768E-04 0.07 11.6 T 3 -217.0903356 -0.395551E-07 0.761E-05 0.07 117.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8401400 -22.8614 ... ... ... ... 186 2.0000 -0.3845442 -10.4640 187 2.0000 -0.3711365 -10.0991 188 2.0000 -0.3664949 -9.9728 189 2.0000 -0.3611936 -9.8286 190 2.0000 -0.3593254 -9.7777 191 1.9989 -0.3164451 -8.6109 192 0.7896 -0.3034794 -8.2581 (HOMO) 193 0.1910 -0.3008572 -8.1867 (LUMO) 194 0.0206 -0.2985590 -8.1242 195 0.0000 -0.2915410 -7.9332 196 -0.2728963 -7.4259 197 -0.2592335 -7.0541 ... ... ... 352 1.3750771 37.4178 ------------------------------------------------------------- HL-Gap 0.0026222 Eh 0.0714 eV Fermi-level -0.3061116 Eh -8.3297 eV SCC (total) 0 d, 0 h, 0 min, 0.180 sec SCC setup ... 0 min, 0.004 sec ( 1.958%) Dispersion ... 0 min, 0.005 sec ( 2.831%) classical contributions ... 0 min, 0.000 sec ( 0.186%) integral evaluation ... 0 min, 0.017 sec ( 9.586%) iterations ... 0 min, 0.067 sec ( 37.223%) molecular gradient ... 0 min, 0.085 sec ( 47.202%) printout ... 0 min, 0.002 sec ( 0.987%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -214.203370910821 Eh :: :: total w/o Gsasa/hb -214.155557110372 Eh :: :: gradient norm 0.000603420455 Eh/a0 :: :: HOMO-LUMO gap 0.071354228325 eV :: ::.................................................:: :: SCC energy -217.090335645100 Eh :: :: -> isotropic ES 0.341001656401 Eh :: :: -> anisotropic ES 0.004129104708 Eh :: :: -> anisotropic XC 0.090740020343 Eh :: :: -> dispersion -0.211026971937 Eh :: :: -> Gsolv -0.080454280860 Eh :: :: -> Gelec -0.032640480411 Eh :: :: -> Gsasa -0.052337680321 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.867479916998 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000131 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00060 estimated CPU time 149.03 min estimated wall time 12.42 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -29.69 8.62 13.94 18.03 18.84 22.78 eigval : 27.06 29.52 33.03 34.79 43.36 44.54 eigval : 45.83 49.15 53.59 57.54 60.90 63.72 eigval : 64.46 68.46 72.35 73.38 76.30 79.45 eigval : 84.25 91.15 93.94 95.71 99.39 101.99 eigval : 105.20 106.48 108.77 110.15 117.93 121.32 eigval : 123.81 124.85 127.10 127.80 136.05 141.04 eigval : 149.18 153.12 157.11 159.69 166.28 171.11 eigval : 176.86 177.50 179.38 190.07 194.64 202.11 eigval : 207.48 215.40 223.33 227.41 230.10 233.56 eigval : 239.52 242.69 248.14 273.49 277.81 284.01 eigval : 293.50 302.04 302.72 306.82 310.49 312.80 eigval : 324.31 329.33 336.74 342.18 345.74 359.89 eigval : 363.26 365.89 367.92 368.06 370.36 371.15 eigval : 379.62 390.04 402.02 404.89 407.03 408.88 eigval : 414.92 432.15 433.30 441.31 443.91 451.77 eigval : 468.48 475.70 480.26 482.09 485.45 491.74 eigval : 493.12 494.16 496.48 504.30 509.18 515.34 eigval : 519.67 521.76 527.50 533.46 546.62 551.62 eigval : 552.82 557.33 561.02 562.91 563.11 566.46 eigval : 574.87 580.00 582.68 592.13 611.87 614.59 eigval : 621.72 623.39 629.80 637.60 640.49 641.46 eigval : 645.24 653.24 666.66 678.66 682.42 695.65 eigval : 697.87 701.82 709.36 714.23 723.89 725.13 eigval : 745.52 763.48 768.68 771.84 776.64 778.37 eigval : 782.33 788.03 795.25 798.25 802.24 811.55 eigval : 816.79 828.93 830.94 833.87 835.00 846.80 eigval : 873.32 876.01 876.43 885.87 889.88 895.36 eigval : 899.96 903.62 906.62 909.68 912.70 914.01 eigval : 915.29 917.51 931.26 935.71 938.51 955.19 eigval : 971.77 972.88 974.50 974.93 976.01 988.44 eigval : 995.43 997.24 999.11 999.63 1001.84 1003.21 eigval : 1006.19 1007.26 1009.98 1016.46 1027.25 1035.04 eigval : 1041.56 1042.76 1044.44 1061.58 1073.54 1084.69 eigval : 1085.03 1091.85 1105.71 1106.79 1113.78 1119.35 eigval : 1121.50 1131.21 1132.56 1137.54 1142.58 1147.36 eigval : 1150.19 1156.32 1171.26 1174.50 1176.29 1178.91 eigval : 1181.05 1183.73 1185.20 1187.37 1190.77 1197.87 eigval : 1200.67 1209.62 1214.43 1218.10 1219.96 1222.07 eigval : 1225.63 1230.83 1233.38 1233.83 1236.16 1239.97 eigval : 1244.95 1247.75 1251.81 1252.81 1255.56 1258.92 eigval : 1272.38 1276.26 1291.64 1293.35 1299.88 1300.53 eigval : 1301.77 1325.44 1331.95 1336.26 1336.60 1338.61 eigval : 1339.18 1341.90 1342.72 1347.00 1349.10 1354.58 eigval : 1364.16 1365.48 1366.56 1372.88 1374.67 1395.18 eigval : 1409.34 1417.20 1419.19 1423.56 1437.29 1440.22 eigval : 1441.72 1444.23 1445.30 1448.81 1450.33 1453.22 eigval : 1454.47 1455.01 1457.33 1457.92 1458.42 1458.55 eigval : 1460.04 1466.02 1468.33 1469.53 1470.26 1473.79 eigval : 1480.58 1488.78 1497.69 1519.90 1522.77 1524.59 eigval : 1531.73 1536.75 1538.45 1546.95 1564.57 1567.58 eigval : 1568.68 1572.55 1574.53 1578.56 1582.15 1587.75 eigval : 1629.79 1685.98 1696.06 1710.15 1711.08 2174.92 eigval : 2814.93 2862.30 2862.59 2885.68 2899.43 2900.63 eigval : 2906.29 2920.91 2946.20 2960.83 2970.47 2975.45 eigval : 2983.47 2987.21 2990.11 2993.23 2999.35 3020.86 eigval : 3027.20 3029.74 3029.82 3032.82 3033.84 3035.88 eigval : 3058.47 3061.38 3062.24 3063.76 3064.76 3079.66 eigval : 3081.87 3082.48 3089.75 3091.39 3094.40 3096.00 eigval : 3096.22 3099.10 3106.68 3107.76 3111.20 3114.60 eigval : 3127.01 3128.24 3138.27 3271.42 3289.02 3374.34 eigval : 3383.55 3390.35 3408.59 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8401401 -22.8614 ... ... ... ... 180 2.0000 -0.4082995 -11.1104 181 2.0000 -0.4065717 -11.0634 182 2.0000 -0.4042383 -10.9999 183 2.0000 -0.4013618 -10.9216 184 2.0000 -0.4001584 -10.8889 185 2.0000 -0.3895310 -10.5997 186 2.0000 -0.3845445 -10.4640 187 2.0000 -0.3711368 -10.0991 188 2.0000 -0.3664952 -9.9728 189 2.0000 -0.3611939 -9.8286 190 2.0000 -0.3593256 -9.7777 191 1.9989 -0.3164455 -8.6109 192 0.7896 -0.3034798 -8.2581 (HOMO) 193 0.1910 -0.3008574 -8.1867 (LUMO) 194 0.0206 -0.2985588 -8.1242 195 0.0000 -0.2915411 -7.9332 196 -0.2728964 -7.4259 197 -0.2592336 -7.0541 198 -0.2582000 -7.0260 199 -0.2557139 -6.9583 200 -0.2495490 -6.7906 201 -0.2414740 -6.5708 202 -0.2389858 -6.5031 203 -0.2362483 -6.4286 ... ... ... 352 1.3750767 37.4177 ------------------------------------------------------------- HL-Gap 0.0026224 Eh 0.0714 eV Fermi-level -0.3061119 Eh -8.3297 eV # Z covCN q C6AA α(0) 1 7 N 2.725 -0.231 26.046 7.580 2 42 Mo 6.888 0.330 375.060 39.832 3 7 N 2.688 -0.231 26.057 7.581 4 6 C 3.830 0.035 19.958 6.357 5 6 C 3.792 0.007 20.470 6.443 6 7 N 3.374 -0.118 23.553 7.208 7 6 C 3.783 -0.009 20.765 6.491 8 6 C 3.762 0.013 20.397 6.438 9 6 C 3.779 -0.006 20.702 6.482 10 6 C 3.780 0.011 20.411 6.436 11 7 N 2.711 -0.245 26.390 7.630 12 1 H 0.923 0.055 2.259 2.351 13 1 H 0.923 0.044 2.392 2.419 14 1 H 0.924 0.070 2.085 2.258 15 1 H 0.923 0.052 2.294 2.369 16 1 H 0.924 0.051 2.303 2.373 17 1 H 0.924 0.057 2.229 2.335 18 1 H 0.924 0.048 2.340 2.392 19 1 H 0.924 0.053 2.285 2.364 20 1 H 0.923 0.032 2.557 2.501 21 1 H 0.923 0.029 2.604 2.524 22 1 H 0.924 0.067 2.124 2.279 23 1 H 0.923 0.033 2.545 2.495 24 6 C 3.759 -0.152 23.490 6.910 25 6 C 2.747 0.285 22.171 7.710 26 8 O 0.857 -0.447 22.650 6.381 27 7 N 2.699 -0.178 24.856 7.405 28 6 C 2.902 0.082 26.164 8.387 29 6 C 2.931 -0.050 29.237 8.868 30 6 C 2.915 -0.049 29.217 8.864 31 6 C 2.788 0.163 24.480 8.104 32 9 F 0.786 -0.239 11.651 4.032 33 6 C 2.966 -0.027 28.679 8.784 34 6 C 2.822 0.251 22.789 7.822 35 8 O 0.857 -0.384 21.359 6.196 36 6 C 3.811 -0.093 22.261 6.716 37 6 C 2.980 0.030 27.321 8.574 38 6 C 2.916 -0.066 29.635 8.927 39 6 C 2.886 0.061 26.626 8.460 40 7 N 2.524 -0.171 24.731 7.385 41 6 C 3.237 0.153 23.899 7.930 42 6 C 2.916 -0.078 29.953 8.975 43 6 C 2.927 -0.048 29.186 8.860 44 6 C 3.758 -0.156 23.570 6.922 45 6 C 2.746 0.278 22.297 7.732 46 8 O 0.858 -0.467 23.069 6.440 47 7 N 2.697 -0.153 24.312 7.323 48 6 C 2.898 0.062 26.615 8.459 49 6 C 2.927 -0.062 29.539 8.913 50 6 C 2.915 -0.048 29.189 8.859 51 6 C 2.783 0.155 24.637 8.130 52 9 F 0.787 -0.245 11.715 4.043 53 6 C 2.961 -0.040 29.001 8.833 54 6 C 2.840 0.220 23.375 7.923 55 8 O 0.858 -0.468 23.078 6.441 56 6 C 3.809 -0.081 22.048 6.684 57 6 C 2.993 0.032 27.273 8.567 58 6 C 2.916 -0.065 29.617 8.924 59 6 C 2.888 0.065 26.537 8.446 60 7 N 2.405 -0.202 25.508 7.500 61 6 C 3.295 0.164 22.983 7.686 62 6 C 2.916 -0.080 29.998 8.981 63 6 C 2.933 -0.047 29.178 8.859 64 6 C 3.758 -0.151 23.471 6.907 65 6 C 2.746 0.282 22.229 7.720 66 8 O 0.857 -0.449 22.694 6.387 67 7 N 2.699 -0.177 24.832 7.401 68 6 C 2.902 0.085 26.103 8.377 69 6 C 2.924 -0.041 29.015 8.833 70 6 C 2.916 -0.044 29.105 8.847 71 6 C 2.787 0.161 24.501 8.108 72 9 F 0.786 -0.240 11.660 4.034 73 6 C 2.967 -0.022 28.561 8.766 74 6 C 2.825 0.250 22.803 7.825 75 8 O 0.857 -0.413 21.933 6.279 76 6 C 3.810 -0.082 22.063 6.686 77 6 C 2.980 0.024 27.453 8.595 78 6 C 2.915 -0.075 29.878 8.963 79 6 C 2.899 0.057 26.720 8.475 80 7 N 1.859 -0.239 27.107 7.717 81 6 C 2.974 0.168 24.381 8.099 82 6 C 2.921 -0.073 29.809 8.953 83 6 C 2.938 -0.035 28.871 8.812 84 1 H 0.925 0.075 2.029 2.227 85 1 H 0.925 0.068 2.103 2.268 86 1 H 0.925 0.078 2.001 2.212 87 1 H 0.860 0.228 0.975 1.547 88 1 H 0.926 0.062 2.175 2.306 89 1 H 0.926 0.070 2.082 2.256 90 1 H 0.924 0.081 1.968 2.194 91 1 H 0.924 0.087 1.912 2.162 92 1 H 0.926 0.047 2.362 2.403 93 1 H 0.926 0.070 2.081 2.256 94 1 H 0.926 0.035 2.513 2.479 95 1 H 0.926 0.090 1.880 2.144 96 1 H 0.925 0.082 1.962 2.190 97 1 H 0.925 0.081 1.964 2.192 98 1 H 0.925 0.081 1.966 2.192 99 1 H 0.860 0.195 1.133 1.668 100 1 H 0.926 0.064 2.155 2.295 101 1 H 0.926 0.074 2.046 2.237 102 1 H 0.925 0.067 2.118 2.276 103 1 H 0.924 0.051 2.308 2.376 104 1 H 0.926 0.028 2.616 2.529 105 1 H 0.925 0.044 2.392 2.419 106 1 H 0.926 0.031 2.571 2.508 107 1 H 0.926 0.070 2.084 2.258 108 1 H 0.925 0.081 1.974 2.197 109 1 H 0.925 0.065 2.139 2.287 110 1 H 0.925 0.071 2.073 2.252 111 1 H 0.860 0.228 0.973 1.545 112 1 H 0.926 0.086 1.917 2.165 113 1 H 0.926 0.076 2.022 2.224 114 1 H 0.924 0.083 1.949 2.183 115 1 H 0.924 0.067 2.124 2.279 116 1 H 0.926 0.031 2.578 2.511 117 1 H 0.925 0.038 2.475 2.460 118 1 H 0.926 0.011 2.875 2.651 119 1 H 0.926 0.066 2.130 2.282 120 7 N 3.213 -0.313 28.042 7.865 121 1 H 0.860 0.203 1.091 1.636 122 1 H 0.860 0.206 1.074 1.624 123 1 H 0.860 0.203 1.091 1.636 124 7 N 1.838 0.039 21.232 6.828 125 7 N 1.037 -0.138 23.344 6.923 Mol. C6AA /au·bohr⁶ : 204739.673817 Mol. C8AA /au·bohr⁸ : 5360383.894171 Mol. α(0) /au : 711.016241 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 3.356 -- 41 C 1.256 8 C 1.004 2 Mo 0.785 2 42 Mo 6.048 -- 124 N 1.079 3 N 0.834 1 N 0.785 11 N 0.735 125 N 0.453 120 N 0.402 40 N 0.348 6 N 0.295 60 N 0.290 3 7 N 3.354 -- 81 C 1.230 4 C 1.000 2 Mo 0.834 4 6 C 3.989 -- 3 N 1.000 5 C 0.990 20 H 0.956 21 H 0.937 5 6 C 3.981 -- 4 C 0.990 6 N 0.985 23 H 0.965 22 H 0.951 6 7 N 3.380 -- 5 C 0.985 9 C 0.983 7 C 0.982 2 Mo 0.295 7 6 C 3.973 -- 8 C 0.989 6 N 0.982 15 H 0.966 14 H 0.963 8 6 C 3.983 -- 1 N 1.004 7 C 0.989 12 H 0.956 13 H 0.955 9 6 C 3.970 -- 6 N 0.983 10 C 0.977 19 H 0.965 18 H 0.959 10 6 C 3.983 -- 11 N 1.010 9 C 0.977 16 H 0.959 17 H 0.955 11 7 N 3.317 -- 61 C 1.250 10 C 1.010 2 Mo 0.735 12 1 H 0.992 -- 8 C 0.956 13 1 H 0.996 -- 8 C 0.955 14 1 H 0.995 -- 7 C 0.963 15 1 H 0.996 -- 7 C 0.966 16 1 H 0.996 -- 10 C 0.959 17 1 H 0.994 -- 10 C 0.955 18 1 H 0.997 -- 9 C 0.959 19 1 H 0.996 -- 9 C 0.965 20 1 H 0.997 -- 4 C 0.956 21 1 H 0.995 -- 4 C 0.937 22 1 H 0.995 -- 5 C 0.951 23 1 H 0.997 -- 5 C 0.965 24 6 C 3.990 -- 25 C 0.990 86 H 0.982 85 H 0.969 84 H 0.958 25 6 C 3.941 -- 26 O 1.688 27 N 1.202 24 C 0.990 26 8 O 1.999 -- 25 C 1.688 27 N 0.156 27 7 N 3.503 -- 25 C 1.202 28 C 1.107 87 H 0.886 26 O 0.156 28 6 C 3.970 -- 43 C 1.374 29 C 1.344 27 N 1.107 29 6 C 3.984 -- 30 C 1.458 28 C 1.344 88 H 0.960 30 6 C 3.986 -- 29 C 1.458 31 C 1.391 89 H 0.963 31 6 C 3.877 -- 30 C 1.391 33 C 1.349 32 F 0.945 32 9 F 1.067 -- 31 C 0.945 33 6 C 3.985 -- 43 C 1.393 31 C 1.349 34 C 1.004 34 6 C 3.908 -- 35 O 1.826 33 C 1.004 36 C 0.976 35 8 O 2.051 -- 34 C 1.826 36 6 C 3.992 -- 37 C 1.000 34 C 0.976 90 H 0.955 91 H 0.936 37 6 C 3.976 -- 42 C 1.454 38 C 1.366 36 C 1.000 38 6 C 3.965 -- 39 C 1.428 37 C 1.366 92 H 0.967 39 6 C 3.965 -- 38 C 1.428 40 N 1.417 93 H 0.953 40 7 N 3.345 -- 39 C 1.417 41 C 1.243 2 Mo 0.348 41 6 C 3.961 -- 42 C 1.269 1 N 1.256 40 N 1.243 42 6 C 3.972 -- 37 C 1.454 41 C 1.269 94 H 0.961 43 6 C 3.980 -- 33 C 1.393 28 C 1.374 95 H 0.953 44 6 C 3.988 -- 45 C 0.995 97 H 0.981 98 H 0.963 96 H 0.960 45 6 C 3.935 -- 46 O 1.642 47 N 1.225 44 C 0.995 46 8 O 1.989 -- 45 C 1.642 47 N 0.160 47 7 N 3.504 -- 45 C 1.225 48 C 1.066 99 H 0.929 46 O 0.160 48 6 C 3.955 -- 63 C 1.418 49 C 1.329 47 N 1.066 49 6 C 3.894 -- 50 C 1.431 48 C 1.329 100 H 0.964 50 6 C 3.977 -- 49 C 1.431 51 C 1.418 101 H 0.964 51 6 C 3.822 -- 50 C 1.418 53 C 1.307 52 F 0.938 52 9 F 1.064 -- 51 C 0.938 53 6 C 3.928 -- 63 C 1.331 51 C 1.307 54 C 1.069 54 6 C 3.812 -- 55 O 1.677 53 C 1.069 56 C 0.966 55 8 O 1.886 -- 54 C 1.677 56 6 C 3.992 -- 57 C 0.982 103 H 0.970 54 C 0.966 102 H 0.960 57 6 C 3.971 -- 62 C 1.455 58 C 1.353 56 C 0.982 58 6 C 3.971 -- 59 C 1.440 57 C 1.353 104 H 0.969 59 6 C 3.975 -- 58 C 1.440 60 N 1.411 105 H 0.958 62 C 0.100 60 7 N 3.290 -- 59 C 1.411 61 C 1.248 2 Mo 0.290 61 6 C 3.969 -- 62 C 1.262 11 N 1.250 60 N 1.248 62 6 C 3.970 -- 57 C 1.455 61 C 1.262 106 H 0.959 59 C 0.100 63 6 C 3.937 -- 48 C 1.418 53 C 1.331 107 H 0.957 64 6 C 3.991 -- 65 C 0.984 108 H 0.982 110 H 0.970 109 H 0.966 65 6 C 3.941 -- 66 O 1.688 67 N 1.209 64 C 0.984 66 8 O 1.999 -- 65 C 1.688 67 N 0.160 67 7 N 3.501 -- 65 C 1.209 68 C 1.098 111 H 0.884 66 O 0.160 68 6 C 3.970 -- 83 C 1.366 69 C 1.361 67 N 1.098 69 6 C 3.979 -- 70 C 1.439 68 C 1.361 112 H 0.958 70 6 C 3.987 -- 69 C 1.439 71 C 1.412 113 H 0.964 71 6 C 3.875 -- 70 C 1.412 73 C 1.331 72 F 0.944 72 9 F 1.067 -- 71 C 0.944 73 6 C 3.984 -- 83 C 1.396 71 C 1.331 74 C 1.028 74 6 C 3.894 -- 75 O 1.763 73 C 1.028 76 C 0.988 75 8 O 2.034 -- 74 C 1.763 76 6 C 3.993 -- 77 C 0.989 74 C 0.988 115 H 0.958 114 H 0.937 77 6 C 3.980 -- 82 C 1.462 78 C 1.377 76 C 0.989 78 6 C 3.949 -- 79 C 1.411 77 C 1.377 116 H 0.967 79 6 C 3.981 -- 80 N 1.465 78 C 1.411 117 H 0.961 82 C 0.101 80 7 N 3.089 -- 79 C 1.465 81 C 1.294 81 6 C 3.968 -- 80 N 1.294 82 C 1.270 3 N 1.230 82 6 C 3.966 -- 77 C 1.462 81 C 1.270 118 H 0.962 79 C 0.101 83 6 C 3.982 -- 73 C 1.396 68 C 1.366 119 H 0.961 84 1 H 0.994 -- 24 C 0.958 85 1 H 0.995 -- 24 C 0.969 86 1 H 0.994 -- 24 C 0.982 87 1 H 0.948 -- 27 N 0.886 88 1 H 0.996 -- 29 C 0.960 89 1 H 0.994 -- 30 C 0.963 90 1 H 0.992 -- 36 C 0.955 91 1 H 0.991 -- 36 C 0.936 92 1 H 0.996 -- 38 C 0.967 93 1 H 0.993 -- 39 C 0.953 94 1 H 0.998 -- 42 C 0.961 95 1 H 0.992 -- 43 C 0.953 96 1 H 0.993 -- 44 C 0.960 97 1 H 0.993 -- 44 C 0.981 98 1 H 0.993 -- 44 C 0.963 99 1 H 0.962 -- 47 N 0.929 100 1 H 0.996 -- 49 C 0.964 101 1 H 0.993 -- 50 C 0.964 102 1 H 0.993 -- 56 C 0.960 103 1 H 0.995 -- 56 C 0.970 104 1 H 0.998 -- 58 C 0.969 105 1 H 0.997 -- 59 C 0.958 106 1 H 0.998 -- 62 C 0.959 107 1 H 0.995 -- 63 C 0.957 108 1 H 0.993 -- 64 C 0.982 109 1 H 0.995 -- 64 C 0.966 110 1 H 0.995 -- 64 C 0.970 111 1 H 0.948 -- 67 N 0.884 112 1 H 0.992 -- 69 C 0.958 113 1 H 0.993 -- 70 C 0.964 114 1 H 0.991 -- 76 C 0.937 115 1 H 0.995 -- 76 C 0.958 116 1 H 0.999 -- 78 C 0.967 117 1 H 0.997 -- 79 C 0.961 118 1 H 1.000 -- 82 C 0.962 119 1 H 0.996 -- 83 C 0.961 120 7 N 3.316 -- 123 H 0.941 121 H 0.937 122 H 0.935 2 Mo 0.402 121 1 H 0.958 -- 120 N 0.937 122 1 H 0.957 -- 120 N 0.935 123 1 H 0.958 -- 120 N 0.941 124 7 N 3.559 -- 125 N 2.383 2 Mo 1.079 125 7 N 2.913 -- 124 N 2.383 2 Mo 0.453 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 6.131 3.092 -2.007 full: 6.670 1.714 -1.348 17.837 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -29.013 -32.674 24.386 125.007 -7.135 4.626 q+dip: -27.943 -12.330 14.961 127.233 -15.615 12.982 full: -32.444 -10.745 12.995 122.741 -17.321 19.449 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1094.9910784 center of mass at/Å : -4.8815820 -0.0842107 5.5210625 moments of inertia/u·Å² : 0.1280825E+05 0.1789287E+05 0.2024287E+05 rotational constants/cm⁻¹ : 0.1316155E-02 0.9421424E-03 0.8327688E-03 * 116 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0710021 2 42 Mo 3 7 N 2.0332380 3 7 N 4 6 C 1.4456216 4 6 C 5 6 C 1.5243449 5 6 C 6 7 N 1.4586888 6 7 N 7 6 C 1.4644209 1 7 N 8 6 C 1.4394954 7 6 C 8 6 C 1.5274434 6 7 N 9 6 C 1.4656721 9 6 C 10 6 C 1.5326733 2 42 Mo 11 7 N 2.0959521 (max) 10 6 C 11 7 N 1.4372009 8 6 C 12 1 H 1.0993857 8 6 C 13 1 H 1.0980119 7 6 C 14 1 H 1.0903534 7 6 C 15 1 H 1.0988024 10 6 C 16 1 H 1.0954433 10 6 C 17 1 H 1.0936981 9 6 C 18 1 H 1.0917783 9 6 C 19 1 H 1.0967164 4 6 C 20 1 H 1.0985614 4 6 C 21 1 H 1.1040337 5 6 C 22 1 H 1.0932509 5 6 C 23 1 H 1.1007531 25 6 C 26 8 O 1.2157281 25 6 C 27 7 N 1.3630671 27 7 N 28 6 C 1.3882683 28 6 C 29 6 C 1.3968647 29 6 C 30 6 C 1.3788759 30 6 C 31 6 C 1.3825195 31 6 C 33 6 C 1.3919716 34 6 C 35 8 O 1.2110880 37 6 C 38 6 C 1.3959595 38 6 C 39 6 C 1.3833934 39 6 C 40 7 N 1.3185959 1 7 N 41 6 C 1.3399448 40 7 N 41 6 C 1.3430211 37 6 C 42 6 C 1.3836909 41 6 C 42 6 C 1.4058339 28 6 C 43 6 C 1.3920297 33 6 C 43 6 C 1.3917387 45 6 C 46 8 O 1.2209830 45 6 C 47 7 N 1.3587431 47 7 N 48 6 C 1.4036836 48 6 C 49 6 C 1.4000936 49 6 C 50 6 C 1.3827774 50 6 C 51 6 C 1.3795886 51 6 C 53 6 C 1.4029965 54 6 C 55 8 O 1.2321877 57 6 C 58 6 C 1.3971222 58 6 C 59 6 C 1.3814697 59 6 C 60 7 N 1.3211028 11 7 N 61 6 C 1.3448987 60 7 N 61 6 C 1.3445683 57 6 C 62 6 C 1.3827355 61 6 C 62 6 C 1.4083734 48 6 C 63 6 C 1.3825961 53 6 C 63 6 C 1.4076161 65 6 C 66 8 O 1.2155057 65 6 C 67 7 N 1.3614492 67 7 N 68 6 C 1.3915858 68 6 C 69 6 C 1.3938633 69 6 C 70 6 C 1.3832043 70 6 C 71 6 C 1.3791283 71 6 C 73 6 C 1.3934153 74 6 C 75 8 O 1.2200957 77 6 C 78 6 C 1.3920281 78 6 C 79 6 C 1.3860479 79 6 C 80 7 N 1.3138829 3 7 N 81 6 C 1.3524681 80 7 N 81 6 C 1.3390693 77 6 C 82 6 C 1.3815624 81 6 C 82 6 C 1.4133203 68 6 C 83 6 C 1.3923700 73 6 C 83 6 C 1.3888906 24 6 C 84 1 H 1.0877019 24 6 C 85 1 H 1.0875809 24 6 C 86 1 H 1.0862237 27 7 N 87 1 H 1.0186844 29 6 C 88 1 H 1.0792238 30 6 C 89 1 H 1.0781366 36 6 C 90 1 H 1.0924913 36 6 C 91 1 H 1.0916839 38 6 C 92 1 H 1.0777544 39 6 C 93 1 H 1.0788893 42 6 C 94 1 H 1.0796828 43 6 C 95 1 H 1.0760971 44 6 C 96 1 H 1.0886210 44 6 C 97 1 H 1.0866483 44 6 C 98 1 H 1.0877898 47 7 N 99 1 H 1.0139730 (min) 49 6 C 100 1 H 1.0786044 50 6 C 101 1 H 1.0785339 56 6 C 102 1 H 1.0851125 56 6 C 103 1 H 1.0907217 58 6 C 104 1 H 1.0783072 59 6 C 105 1 H 1.0817552 62 6 C 106 1 H 1.0789175 63 6 C 107 1 H 1.0775494 64 6 C 108 1 H 1.0860724 64 6 C 109 1 H 1.0877769 64 6 C 110 1 H 1.0870194 67 7 N 111 1 H 1.0177974 69 6 C 112 1 H 1.0772789 70 6 C 113 1 H 1.0785312 76 6 C 114 1 H 1.0934233 76 6 C 115 1 H 1.0910438 78 6 C 116 1 H 1.0791937 79 6 C 117 1 H 1.0835296 82 6 C 118 1 H 1.0799250 83 6 C 119 1 H 1.0799114 120 7 N 121 1 H 1.0184683 120 7 N 122 1 H 1.0185414 120 7 N 123 1 H 1.0165231 2 42 Mo 124 7 N 1.8496182 124 7 N 125 7 N 1.1217972 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0869449 1.1040337 1.0760971 6 C 6 C 33 1.4035315 1.5326733 1.3788759 1 H 7 N 6 1.0173312 1.0186844 1.0139730 6 C 7 N 21 1.3807357 1.4656721 1.3138829 7 N 7 N 1 1.1217972 1.1217972 1.1217972 6 C 8 O 6 1.2192647 1.2321877 1.2110880 7 N 42 Mo 4 2.0124526 2.0959521 1.8496182 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -29.69 8.62 13.94 18.03 18.84 22.78 eigval : 27.06 29.52 33.03 34.79 43.36 44.54 eigval : 45.83 49.15 53.59 57.54 60.90 63.72 eigval : 64.46 68.46 72.35 73.38 76.30 79.45 eigval : 84.25 91.15 93.94 95.71 99.39 101.99 eigval : 105.20 106.48 108.77 110.15 117.93 121.32 eigval : 123.81 124.85 127.10 127.80 136.05 141.04 eigval : 149.18 153.12 157.11 159.69 166.28 171.11 eigval : 176.86 177.50 179.38 190.07 194.64 202.11 eigval : 207.48 215.40 223.33 227.41 230.10 233.56 eigval : 239.52 242.69 248.14 273.49 277.81 284.01 eigval : 293.50 302.04 302.72 306.82 310.49 312.80 eigval : 324.31 329.33 336.74 342.18 345.74 359.89 eigval : 363.26 365.89 367.92 368.06 370.36 371.15 eigval : 379.62 390.04 402.02 404.89 407.03 408.88 eigval : 414.92 432.15 433.30 441.31 443.91 451.77 eigval : 468.48 475.70 480.26 482.09 485.45 491.74 eigval : 493.12 494.16 496.48 504.30 509.18 515.34 eigval : 519.67 521.76 527.50 533.46 546.62 551.62 eigval : 552.82 557.33 561.02 562.91 563.11 566.46 eigval : 574.87 580.00 582.68 592.13 611.87 614.59 eigval : 621.72 623.39 629.80 637.60 640.49 641.46 eigval : 645.24 653.24 666.66 678.66 682.42 695.65 eigval : 697.87 701.82 709.36 714.23 723.89 725.13 eigval : 745.52 763.48 768.68 771.84 776.64 778.37 eigval : 782.33 788.03 795.25 798.25 802.24 811.55 eigval : 816.79 828.93 830.94 833.87 835.00 846.80 eigval : 873.32 876.01 876.43 885.87 889.88 895.36 eigval : 899.96 903.62 906.62 909.68 912.70 914.01 eigval : 915.29 917.51 931.26 935.71 938.51 955.19 eigval : 971.77 972.88 974.50 974.93 976.01 988.44 eigval : 995.43 997.24 999.11 999.63 1001.84 1003.21 eigval : 1006.19 1007.26 1009.98 1016.46 1027.25 1035.04 eigval : 1041.56 1042.76 1044.44 1061.58 1073.54 1084.69 eigval : 1085.03 1091.85 1105.71 1106.79 1113.78 1119.35 eigval : 1121.50 1131.21 1132.56 1137.54 1142.58 1147.36 eigval : 1150.19 1156.32 1171.26 1174.50 1176.29 1178.91 eigval : 1181.05 1183.73 1185.20 1187.37 1190.77 1197.87 eigval : 1200.67 1209.62 1214.43 1218.10 1219.96 1222.07 eigval : 1225.63 1230.83 1233.38 1233.83 1236.16 1239.97 eigval : 1244.95 1247.75 1251.81 1252.81 1255.56 1258.92 eigval : 1272.38 1276.26 1291.64 1293.35 1299.88 1300.53 eigval : 1301.77 1325.44 1331.95 1336.26 1336.60 1338.61 eigval : 1339.18 1341.90 1342.72 1347.00 1349.10 1354.58 eigval : 1364.16 1365.48 1366.56 1372.88 1374.67 1395.18 eigval : 1409.34 1417.20 1419.19 1423.56 1437.29 1440.22 eigval : 1441.72 1444.23 1445.30 1448.81 1450.33 1453.22 eigval : 1454.47 1455.01 1457.33 1457.92 1458.42 1458.55 eigval : 1460.04 1466.02 1468.33 1469.53 1470.26 1473.79 eigval : 1480.58 1488.78 1497.69 1519.90 1522.77 1524.59 eigval : 1531.73 1536.75 1538.45 1546.95 1564.57 1567.58 eigval : 1568.68 1572.55 1574.53 1578.56 1582.15 1587.75 eigval : 1629.79 1685.98 1696.06 1710.15 1711.08 2174.92 eigval : 2814.93 2862.30 2862.59 2885.68 2899.43 2900.63 eigval : 2906.29 2920.91 2946.20 2960.83 2970.47 2975.45 eigval : 2983.47 2987.21 2990.11 2993.23 2999.35 3020.86 eigval : 3027.20 3029.74 3029.82 3032.82 3033.84 3035.88 eigval : 3058.47 3061.38 3062.24 3063.76 3064.76 3079.66 eigval : 3081.87 3082.48 3089.75 3091.39 3094.40 3096.00 eigval : 3096.22 3099.10 3106.68 3107.76 3111.20 3114.60 eigval : 3127.01 3128.24 3138.27 3271.42 3289.02 3374.34 eigval : 3383.55 3390.35 3408.59 reduced masses (amu) 1: 15.60 2: 18.76 3: 18.72 4: 19.42 5: 14.13 6: 21.90 7: 16.98 8: 15.00 9: 13.61 10: 14.54 11: 13.66 12: 14.56 13: 13.49 14: 13.73 15: 15.37 16: 13.42 17: 16.55 18: 12.43 19: 13.48 20: 15.58 21: 14.41 22: 12.80 23: 16.89 24: 15.61 25: 12.18 26: 12.82 27: 12.09 28: 13.30 29: 14.72 30: 13.99 31: 13.51 32: 16.94 33: 8.40 34: 7.63 35: 9.23 36: 12.00 37: 11.06 38: 8.23 39: 12.34 40: 11.62 41: 14.01 42: 10.89 43: 12.30 44: 7.87 45: 12.16 46: 12.63 47: 11.36 48: 15.34 49: 13.85 50: 12.95 51: 17.12 52: 13.85 53: 16.40 54: 16.10 55: 15.86 56: 13.44 57: 13.87 58: 13.72 59: 16.54 60: 12.70 61: 18.42 62: 14.06 63: 13.71 64: 13.12 65: 12.56 66: 12.47 67: 20.98 68: 21.76 69: 13.66 70: 29.61 71: 15.63 72: 12.52 73: 16.13 74: 16.12 75: 15.21 76: 11.83 77: 12.90 78: 12.81 79: 13.74 80: 12.49 81: 15.08 82: 12.34 83: 14.71 84: 13.01 85: 11.95 86: 12.19 87: 11.80 88: 12.11 89: 11.93 90: 11.64 91: 11.41 92: 11.41 93: 10.60 94: 10.78 95: 11.15 96: 9.36 97: 12.72 98: 9.83 99: 11.32 100: 14.51 101: 11.68 102: 13.16 103: 6.19 104: 11.80 105: 11.15 106: 11.58 107: 11.61 108: 7.75 109: 10.16 110: 11.61 111: 9.13 112: 11.40 113: 11.00 114: 11.03 115: 12.36 116: 11.34 117: 12.42 118: 26.98 119: 11.10 120: 10.48 121: 11.40 122: 10.05 123: 9.99 124: 11.00 125: 10.78 126: 11.43 127: 11.15 128: 11.06 129: 11.56 130: 11.48 131: 10.69 132: 11.43 133: 3.48 134: 11.59 135: 11.52 136: 11.49 137: 11.92 138: 11.55 139: 11.32 140: 11.38 141: 11.32 142: 11.82 143: 11.70 144: 11.49 145: 11.71 146: 11.20 147: 11.88 148: 10.41 149: 6.18 150: 7.67 151: 2.33 152: 9.98 153: 12.31 154: 12.40 155: 12.95 156: 9.15 157: 5.03 158: 8.18 159: 5.09 160: 7.21 161: 4.53 162: 8.59 163: 8.34 164: 4.41 165: 4.62 166: 4.52 167: 3.70 168: 3.79 169: 3.18 170: 5.54 171: 3.21 172: 3.23 173: 3.55 174: 6.77 175: 3.91 176: 9.55 177: 4.94 178: 7.20 179: 3.66 180: 3.61 181: 3.75 182: 10.81 183: 8.19 184: 10.99 185: 8.17 186: 7.56 187: 11.06 188: 8.55 189: 10.58 190: 10.40 191: 9.74 192: 8.51 193: 11.60 194: 11.54 195: 11.06 196: 5.46 197: 6.30 198: 5.52 199: 6.67 200: 6.54 201: 7.26 202: 8.07 203: 9.47 204: 7.50 205: 7.69 206: 8.32 207: 8.36 208: 7.37 209: 7.38 210: 6.45 211: 8.19 212: 3.82 213: 8.77 214: 4.19 215: 7.94 216: 6.13 217: 7.63 218: 4.97 219: 6.18 220: 5.52 221: 4.99 222: 6.56 223: 4.70 224: 6.25 225: 6.46 226: 6.18 227: 8.23 228: 3.26 229: 3.72 230: 6.62 231: 5.95 232: 5.87 233: 5.76 234: 6.43 235: 5.22 236: 6.56 237: 6.93 238: 5.41 239: 3.90 240: 5.70 241: 4.16 242: 5.04 243: 5.52 244: 5.93 245: 5.33 246: 5.01 247: 5.60 248: 4.49 249: 7.57 250: 5.52 251: 5.57 252: 4.86 253: 5.98 254: 9.49 255: 5.49 256: 8.23 257: 10.53 258: 9.87 259: 10.66 260: 4.05 261: 4.63 262: 10.92 263: 6.29 264: 11.51 265: 11.05 266: 10.45 267: 9.52 268: 4.52 269: 8.44 270: 6.00 271: 7.28 272: 3.38 273: 6.11 274: 9.60 275: 4.87 276: 10.83 277: 10.01 278: 8.56 279: 3.49 280: 2.09 281: 6.95 282: 10.25 283: 9.91 284: 5.74 285: 2.03 286: 8.63 287: 3.74 288: 8.96 289: 1.82 290: 7.51 291: 3.58 292: 2.35 293: 4.34 294: 6.65 295: 2.43 296: 4.36 297: 10.16 298: 8.76 299: 9.43 300: 2.61 301: 2.39 302: 2.56 303: 2.24 304: 11.46 305: 1.95 306: 10.50 307: 2.38 308: 11.66 309: 11.36 310: 11.83 311: 11.82 312: 11.67 313: 11.79 314: 11.68 315: 11.82 316: 11.99 317: 12.09 318: 11.68 319: 12.97 320: 13.10 321: 13.44 322: 13.17 323: 13.18 324: 14.01 325: 1.78 326: 1.81 327: 1.85 328: 1.72 329: 1.61 330: 1.52 331: 1.75 332: 1.88 333: 1.55 334: 1.82 335: 1.71 336: 1.99 337: 1.49 338: 1.71 339: 1.66 340: 1.72 341: 1.74 342: 1.86 343: 1.75 344: 1.95 345: 1.58 346: 1.43 347: 1.79 348: 1.65 349: 1.74 350: 1.80 351: 1.73 352: 1.78 353: 1.77 354: 1.82 355: 1.84 356: 1.83 357: 1.82 358: 1.83 359: 1.79 360: 1.85 361: 1.81 362: 1.81 363: 1.88 364: 1.82 365: 1.88 366: 1.87 367: 1.86 368: 1.82 369: 1.84 370: 1.87 371: 1.86 372: 1.31 373: 1.83 374: 2.03 375: 1.98 IR intensities (km·mol⁻¹) 1: 12.36 2: 21.65 3: 9.21 4: 1.56 5: 9.23 6: 22.80 7:810.66 8: 0.45 9: 7.72 10: 29.22 11: 0.30 12: 45.53 13: 1.96 14: 2.05 15: 9.44 16: 4.09 17: 12.00 18: 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0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 368 : : # imaginary freq. 1 : : 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 8.62 -2.47633 ( 0.09%) -1.57723 ( 99.91%) -1.57802 2 13.94 -2.19187 ( 0.60%) -1.43497 ( 99.40%) -1.43952 3 18.03 -2.03943 ( 1.66%) -1.35872 ( 98.34%) -1.37004 4 18.84 -2.01346 ( 1.97%) -1.34573 ( 98.03%) -1.35891 5 22.78 -1.90093 ( 4.13%) -1.28942 ( 95.87%) -1.31468 6 27.06 -1.79910 ( 7.90%) -1.23845 ( 92.10%) -1.28273 7 29.52 -1.74759 ( 10.83%) -1.21265 ( 89.17%) -1.27060 8 33.03 -1.68121 ( 15.99%) -1.17940 ( 84.01%) -1.25964 9 34.79 -1.65048 ( 18.98%) -1.16400 ( 81.02%) -1.25636 10 43.36 -1.52040 ( 36.12%) -1.09877 ( 63.88%) -1.25106 11 44.54 -1.50450 ( 38.64%) -1.09079 ( 61.36%) -1.25065 12 45.83 -1.48766 ( 41.38%) -1.08234 ( 58.62%) -1.25006 13 49.15 -1.44640 ( 48.29%) -1.06162 ( 51.71%) -1.24742 14 53.59 -1.39548 ( 56.88%) -1.03603 ( 43.12%) -1.24049 15 57.54 -1.35356 ( 63.68%) -1.01494 ( 36.32%) -1.23059 16 60.90 -1.32011 ( 68.76%) -0.99810 ( 31.24%) -1.21953 17 63.72 -1.29352 ( 72.51%) -0.98471 ( 27.49%) -1.20863 18 64.46 -1.28672 ( 73.42%) -0.98128 ( 26.58%) -1.20555 19 68.46 -1.25135 ( 77.85%) -0.96344 ( 22.15%) -1.18759 20 72.35 -1.21895 ( 81.43%) -0.94709 ( 18.57%) -1.16845 21 73.38 -1.21067 ( 82.27%) -0.94291 ( 17.73%) -1.16318 22 76.30 -1.18778 ( 84.43%) -0.93134 ( 15.57%) -1.14786 23 79.45 -1.16408 ( 86.44%) -0.91934 ( 13.56%) -1.13090 24 84.25 -1.12982 ( 88.96%) -0.90199 ( 11.04%) -1.10467 25 91.15 -1.08383 ( 91.70%) -0.87865 ( 8.30%) -1.06680 26 93.94 -1.06624 ( 92.57%) -0.86971 ( 7.43%) -1.05164 27 95.71 -1.05538 ( 93.07%) -0.86418 ( 6.93%) -1.04213 28 99.39 -1.03344 ( 93.98%) -0.85301 ( 6.02%) -1.02258 29 101.99 -1.01846 ( 94.54%) -0.84537 ( 5.46%) -1.00900 30 105.20 -1.00049 ( 95.14%) -0.83620 ( 4.86%) -0.99251 31 106.48 -0.99349 ( 95.36%) -0.83262 ( 4.64%) -0.98603 32 108.77 -0.98113 ( 95.73%) -0.82630 ( 4.27%) -0.97452 33 110.15 -0.97385 ( 95.93%) -0.82257 ( 4.07%) -0.96769 34 117.93 -0.93441 ( 96.87%) -0.80236 ( 3.13%) -0.93028 35 121.32 -0.91806 ( 97.20%) -0.79395 ( 2.80%) -0.91458 36 123.81 -0.90636 ( 97.41%) -0.78793 ( 2.59%) -0.90330 37 124.85 -0.90158 ( 97.49%) -0.78546 ( 2.51%) -0.89866 38 127.10 -0.89133 ( 97.66%) -0.78018 ( 2.34%) -0.88873 39 127.80 -0.88816 ( 97.71%) -0.77854 ( 2.29%) -0.88565 40 136.05 -0.85232 ( 98.21%) -0.76001 ( 1.79%) -0.85067 41 141.04 -0.83176 ( 98.45%) -0.74934 ( 1.55%) -0.83048 42 149.18 -0.79984 ( 98.75%) -0.73272 ( 1.25%) -0.79901 43 153.12 -0.78506 ( 98.88%) -0.72500 ( 1.12%) -0.78438 44 157.11 -0.77051 ( 98.98%) -0.71737 ( 1.02%) -0.76997 45 159.69 -0.76132 ( 99.05%) -0.71255 ( 0.95%) -0.76085 46 166.28 -0.73855 ( 99.19%) -0.70057 ( 0.81%) -0.73824 47 171.11 -0.72248 ( 99.28%) -0.69208 ( 0.72%) -0.72226 48 176.86 -0.70402 ( 99.37%) -0.68229 ( 0.63%) -0.70388 49 177.50 -0.70201 ( 99.37%) -0.68123 ( 0.63%) -0.70188 50 179.38 -0.69612 ( 99.40%) -0.67810 ( 0.60%) -0.69601 51 190.07 -0.66401 ( 99.52%) -0.66095 ( 0.48%) -0.66399 52 194.64 -0.65092 ( 99.57%) -0.65392 ( 0.43%) -0.65093 53 202.11 -0.63022 ( 99.63%) -0.64276 ( 0.37%) -0.63026 54 207.48 -0.61591 ( 99.66%) -0.63500 ( 0.34%) -0.61597 55 215.40 -0.59554 ( 99.71%) -0.62390 ( 0.29%) -0.59562 56 223.33 -0.57599 ( 99.75%) -0.61318 ( 0.25%) -0.57609 57 227.41 -0.56626 ( 99.77%) -0.60782 ( 0.23%) -0.56636 58 230.10 -0.55998 ( 99.78%) -0.60434 ( 0.22%) -0.56008 59 233.56 -0.55201 ( 99.79%) -0.59992 ( 0.21%) -0.55211 60 239.52 -0.53859 ( 99.81%) -0.59245 ( 0.19%) -0.53869 61 242.69 -0.53163 ( 99.82%) -0.58856 ( 0.18%) -0.53173 62 248.14 -0.51990 ( 99.84%) -0.58198 ( 0.16%) -0.52000 63 273.49 -0.46930 ( 99.89%) -0.55316 ( 0.11%) -0.46940 64 277.81 -0.46128 ( 99.90%) -0.54852 ( 0.10%) -0.46137 65 284.01 -0.45003 ( 99.90%) -0.54199 ( 0.10%) -0.45012 66 293.50 -0.43342 ( 99.92%) -0.53225 ( 0.08%) -0.43351 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.509E+34 43007.134 252.585 274.166 ROT 0.165E+09 888.752 2.981 40.577 INT 0.837E+42 43895.886 255.566 314.743 TR 0.351E+29 1481.254 4.968 46.831 TOT 45377.1399 260.5343 361.5739 1512.8254 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.723131E-01 0.101402E+01 0.171795E+00 0.842220E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -213.361150473842 Eh :: ::.................................................:: :: total energy -214.203370911439 Eh :: :: zero point energy 0.941702809573 Eh :: :: G(RRHO) w/o ZPVE -0.099482371976 Eh :: :: G(RRHO) contrib. 0.842220437597 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 -214.203370911439 Eh | | TOTAL ENTHALPY -213.189355026542 Eh | | TOTAL FREE ENERGY -213.361150473842 Eh | | GRADIENT NORM 0.000603623222 Eh/α | | HOMO-LUMO GAP 0.071357953805 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -10- hessian_numhess: Hessian element 245 160 is not symmetric: -1.313063E-03 1.025352E-02 -9- hessian_numhess: Hessian element 234 160 is not symmetric: 4.153170E-06 1.228725E-02 -8- hessian_numhess: Hessian element 160 245 is not symmetric: 1.025352E-02 -1.313063E-03 -7- hessian_numhess: Hessian element 160 234 is not symmetric: 1.228725E-02 4.153170E-06 -6- hessian_numhess: Hessian element 160 122 is not symmetric: -1.426363E-02 -3.027585E-03 -5- hessian_numhess: Hessian element 160 112 is not symmetric: 1.150780E-02 -7.290800E-04 -4- hessian_numhess: Hessian element 160 4 is not symmetric: -1.995696E-02 -7.814718E-03 -3- hessian_numhess: Hessian element 122 160 is not symmetric: -3.027585E-03 -1.426363E-02 -2- hessian_numhess: Hessian element 112 160 is not symmetric: -7.290800E-04 1.150780E-02 -1- hessian_numhess: Hessian element 4 160 is not symmetric: -7.814718E-03 -1.995696E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:36.221 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 26.357 sec * cpu-time: 0 d, 0 h, 15 min, 47.748 sec * ratio c/w: 10.975 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.644 sec * cpu-time: 0 d, 0 h, 0 min, 7.340 sec * ratio c/w: 11.402 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 22.223 sec * cpu-time: 0 d, 0 h, 3 min, 58.169 sec * ratio c/w: 10.717 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 59.987 sec * cpu-time: 0 d, 0 h, 11 min, 37.230 sec * ratio c/w: 11.623 speedup