----------------------------------------------------------- | ===================== | | 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 12:29:33.503 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 11111111111111222 # atoms in fragment 1/2: 86 3 fragment masses (1/2) : 812.65 29.02 CMA distance (Bohr) : 9.374 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 260 : : # atomic orbitals 259 : : # shells 145 : : # electrons 286 : : 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 -161.8991440 -0.161899E+03 0.698E+00 1.58 0.0 T 2 -161.0498388 0.849305E+00 0.935E+00 1.34 1.0 T 3 -163.3779962 -0.232816E+01 0.310E+00 0.95 1.0 T 4 -163.3667683 0.112278E-01 0.229E+00 1.31 1.0 T 5 -163.4149143 -0.481459E-01 0.171E+00 1.21 1.0 T 6 -163.4729451 -0.580308E-01 0.794E-01 1.17 1.0 T 7 -163.4749235 -0.197842E-02 0.311E-01 1.19 1.0 T 8 -163.4795979 -0.467442E-02 0.114E-01 1.16 1.0 T 9 -163.4798457 -0.247743E-03 0.612E-02 1.16 1.0 T 10 -163.4798336 0.120031E-04 0.360E-02 1.16 1.0 T 11 -163.4798433 -0.968711E-05 0.293E-02 1.17 1.0 T 12 -163.4798763 -0.330028E-04 0.696E-03 1.17 1.5 T 13 -163.4798774 -0.104582E-05 0.355E-03 1.17 3.0 T 14 -163.4798773 0.130217E-06 0.383E-03 1.17 2.8 T 15 -163.4798775 -0.274914E-06 0.695E-04 1.17 15.3 T 16 -163.4798775 -0.903336E-08 0.374E-04 1.17 28.4 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8514377 -23.1688 ... ... ... ... 137 2.0000 -0.4071502 -11.0791 138 2.0000 -0.4049296 -11.0187 139 2.0000 -0.4014468 -10.9239 140 2.0000 -0.3940839 -10.7236 141 2.0000 -0.3917125 -10.6590 142 2.0000 -0.3789580 -10.3120 143 2.0000 -0.3616432 -9.8408 (HOMO) 144 -0.3186908 -8.6720 (LUMO) 145 -0.3146021 -8.5608 146 -0.3030969 -8.2477 147 -0.3003474 -8.1729 148 -0.2980548 -8.1105 ... ... ... 259 1.6013923 43.5761 ------------------------------------------------------------- HL-Gap 0.0429523 Eh 1.1688 eV Fermi-level -0.3401733 Eh -9.2566 eV SCC (total) 0 d, 0 h, 0 min, 0.173 sec SCC setup ... 0 min, 0.002 sec ( 1.037%) Dispersion ... 0 min, 0.002 sec ( 0.893%) classical contributions ... 0 min, 0.000 sec ( 0.114%) integral evaluation ... 0 min, 0.012 sec ( 7.078%) iterations ... 0 min, 0.130 sec ( 75.434%) molecular gradient ... 0 min, 0.026 sec ( 15.103%) printout ... 0 min, 0.001 sec ( 0.325%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.621104902487 Eh :: :: total w/o Gsasa/hb -161.577868462180 Eh :: :: gradient norm 0.099070839917 Eh/a0 :: :: HOMO-LUMO gap 1.168792134902 eV :: ::.................................................:: :: SCC energy -163.479877536530 Eh :: :: -> isotropic ES 0.385296043482 Eh :: :: -> anisotropic ES -0.025679539869 Eh :: :: -> anisotropic XC 0.060206966739 Eh :: :: -> dispersion -0.131726529752 Eh :: :: -> Gsolv -0.109416788306 Eh :: :: -> Gelec -0.066180347999 Eh :: :: -> Gsasa -0.047760320179 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.853496434539 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000004 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 267 : : ANC micro-cycles 20 : : degrees of freedom 261 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020621741426455E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010069 0.010108 0.010181 0.010269 0.010305 0.010395 0.010483 0.010529 0.010693 0.010868 0.011027 Highest eigenvalues 2.105326 2.105471 2.136229 2.224737 2.224747 2.274346 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -163.4798775 -0.163480E+03 0.154E-04 1.17 0.0 T 2 -163.4798775 -0.173316E-09 0.199E-04 1.17 53.3 T 3 -163.4798775 -0.512728E-09 0.824E-05 1.17 128.6 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.027 sec * total energy : -161.6211049 Eh change -0.2922036E-08 Eh gradient norm : 0.0990727 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4234737 α lambda -0.2052041E-01 maximum displ.: 0.1283067 α in ANC's #59, #36, #21, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -163.5786451 -0.163579E+03 0.246E-01 1.15 0.0 T 2 -163.5784146 0.230491E-03 0.336E-01 1.23 1.0 T 3 -163.5791787 -0.764158E-03 0.109E-01 1.21 1.0 T 4 -163.5792043 -0.256040E-04 0.918E-02 1.20 1.0 T 5 -163.5792658 -0.614836E-04 0.336E-02 1.20 1.0 T 6 -163.5792764 -0.105721E-04 0.173E-02 1.20 1.0 T 7 -163.5792784 -0.203668E-05 0.518E-03 1.20 2.0 T 8 -163.5792784 0.568476E-07 0.287E-03 1.20 3.7 T 9 -163.5792785 -0.142410E-06 0.196E-03 1.20 5.4 T 10 -163.5792786 -0.110050E-06 0.627E-04 1.20 16.9 T 11 -163.5792786 -0.131726E-07 0.272E-04 1.20 38.9 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.026 sec * total energy : -161.6356208 Eh change -0.1451587E-01 Eh gradient norm : 0.0430818 Eh/α predicted -0.1211354E-01 ( -16.55%) displ. norm : 0.5423477 α lambda -0.1011559E-01 maximum displ.: 0.1980034 α in ANC's #21, #15, #59, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -163.6429556 -0.163643E+03 0.359E-01 1.16 0.0 T 2 -163.6418217 0.113383E-02 0.619E-01 1.23 1.0 T 3 -163.6438685 -0.204673E-02 0.114E-01 1.23 1.0 T 4 -163.6438713 -0.280649E-05 0.956E-02 1.21 1.0 T 5 -163.6439186 -0.473011E-04 0.335E-02 1.21 1.0 T 6 -163.6439316 -0.130053E-04 0.199E-02 1.22 1.0 T 7 -163.6439375 -0.594050E-05 0.671E-03 1.22 1.6 T 8 -163.6439376 -0.843536E-07 0.455E-03 1.22 2.3 T 9 -163.6439377 -0.113213E-06 0.208E-03 1.22 5.1 T 10 -163.6439378 -0.558626E-07 0.681E-04 1.22 15.6 T 11 -163.6439378 -0.122473E-07 0.457E-04 1.22 23.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.026 sec * total energy : -161.6397976 Eh change -0.4176808E-02 Eh gradient norm : 0.0329843 Eh/α predicted -0.6545519E-02 ( 56.71%) displ. norm : 0.6077961 α lambda -0.1080146E-01 maximum displ.: 0.2689579 α in ANC's #36, #21, #32, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -163.6748019 -0.163675E+03 0.392E-01 1.19 0.0 T 2 -163.6746022 0.199718E-03 0.547E-01 1.29 1.0 T 3 -163.6760197 -0.141745E-02 0.144E-01 1.25 1.0 T 4 -163.6760440 -0.243469E-04 0.125E-01 1.24 1.0 T 5 -163.6760880 -0.440375E-04 0.448E-02 1.23 1.0 T 6 -163.6761235 -0.354305E-04 0.168E-02 1.25 1.0 T 7 -163.6761263 -0.277583E-05 0.716E-03 1.25 1.5 T 8 -163.6761268 -0.555932E-06 0.596E-03 1.24 1.8 T 9 -163.6761270 -0.190809E-06 0.179E-03 1.25 5.9 T 10 -163.6761271 -0.698512E-07 0.583E-04 1.25 18.2 T 11 -163.6761271 -0.428230E-08 0.432E-04 1.25 24.5 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.027 sec * total energy : -161.6411253 Eh change -0.1327731E-02 Eh gradient norm : 0.0549894 Eh/α predicted -0.7395847E-02 ( 457.03%) displ. norm : 0.2856368 α lambda -0.7502022E-02 maximum displ.: 0.1002375 α in ANC's #15, #16, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -163.6523528 -0.163652E+03 0.164E-01 1.22 0.0 T 2 -163.6517383 0.614544E-03 0.244E-01 1.19 1.0 T 3 -163.6525866 -0.848300E-03 0.742E-02 1.20 1.0 T 4 -163.6525958 -0.921975E-05 0.785E-02 1.20 1.0 T 5 -163.6526137 -0.179077E-04 0.156E-02 1.20 1.0 T 6 -163.6526169 -0.314599E-05 0.685E-03 1.20 1.5 T 7 -163.6526171 -0.220832E-06 0.327E-03 1.20 3.2 T 8 -163.6526171 0.761767E-08 0.259E-03 1.20 4.1 T 9 -163.6526171 -0.601238E-07 0.885E-04 1.20 12.0 T 10 -163.6526171 -0.838116E-08 0.328E-04 1.20 32.3 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.027 sec * total energy : -161.6458816 Eh change -0.4756319E-02 Eh gradient norm : 0.0157868 Eh/α predicted -0.4057047E-02 ( -14.70%) displ. norm : 0.4851343 α lambda -0.3059380E-02 maximum displ.: 0.2255456 α in ANC's #15, #21, #16, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -163.6441947 -0.163644E+03 0.117E-01 1.18 0.0 T 2 -163.6440883 0.106378E-03 0.114E-01 1.18 1.0 T 3 -163.6442374 -0.149044E-03 0.747E-02 1.18 1.0 T 4 -163.6442813 -0.438635E-04 0.646E-02 1.17 1.0 T 5 -163.6443030 -0.217593E-04 0.147E-02 1.17 1.0 T 6 -163.6443089 -0.591368E-05 0.352E-03 1.17 3.0 T 7 -163.6443090 -0.343252E-07 0.242E-03 1.18 4.4 T 8 -163.6443090 -0.147071E-07 0.141E-03 1.18 7.5 T 9 -163.6443090 -0.298642E-07 0.856E-04 1.18 12.4 T 10 -163.6443090 -0.607969E-08 0.270E-04 1.18 39.3 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.026 sec * total energy : -161.6482330 Eh change -0.2351397E-02 Eh gradient norm : 0.0110130 Eh/α predicted -0.1889710E-02 ( -19.63%) displ. norm : 0.6194620 α lambda -0.2566462E-02 maximum displ.: 0.3030926 α in ANC's #15, #21, #16, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -163.6412095 -0.163641E+03 0.133E-01 1.16 0.0 T 2 -163.6412536 -0.440923E-04 0.105E-01 1.19 1.0 T 3 -163.6413171 -0.635012E-04 0.898E-02 1.17 1.0 T 4 -163.6412954 0.216631E-04 0.358E-02 1.16 1.0 T 5 -163.6413473 -0.518808E-04 0.155E-02 1.17 1.0 T 6 -163.6413493 -0.205911E-05 0.360E-03 1.17 2.9 T 7 -163.6413495 -0.142315E-06 0.265E-03 1.17 4.0 T 8 -163.6413495 -0.169962E-07 0.144E-03 1.17 7.4 T 9 -163.6413495 -0.281705E-07 0.486E-04 1.17 21.8 T 10 -163.6413495 -0.263910E-08 0.338E-04 1.17 31.3 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.026 sec * total energy : -161.6501327 Eh change -0.1899644E-02 Eh gradient norm : 0.0127492 Eh/α predicted -0.1775650E-02 ( -6.53%) displ. norm : 0.5379954 α lambda -0.1682824E-02 maximum displ.: 0.2632634 α in ANC's #15, #21, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -163.6477395 -0.163648E+03 0.117E-01 1.17 0.0 T 2 -163.6477081 0.313931E-04 0.128E-01 1.19 1.0 T 3 -163.6478245 -0.116397E-03 0.655E-02 1.18 1.0 T 4 -163.6478049 0.196404E-04 0.419E-02 1.17 1.0 T 5 -163.6478433 -0.384669E-04 0.191E-02 1.18 1.0 T 6 -163.6478466 -0.323329E-05 0.329E-03 1.18 3.2 T 7 -163.6478467 -0.124774E-06 0.295E-03 1.18 3.6 T 8 -163.6478468 -0.922508E-07 0.108E-03 1.18 9.8 T 9 -163.6478468 -0.282501E-07 0.355E-04 1.18 29.8 T 10 -163.6478468 0.374541E-09 0.270E-04 1.18 39.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -161.6513893 Eh change -0.1256619E-02 Eh gradient norm : 0.0101210 Eh/α predicted -0.1084954E-02 ( -13.66%) displ. norm : 0.5127675 α lambda -0.1259696E-02 maximum displ.: 0.2366181 α in ANC's #15, #7, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -163.6552975 -0.163655E+03 0.125E-01 1.16 0.0 T 2 -163.6552015 0.960438E-04 0.147E-01 1.19 1.0 T 3 -163.6553836 -0.182142E-03 0.650E-02 1.18 1.0 T 4 -163.6553769 0.665810E-05 0.577E-02 1.17 1.0 T 5 -163.6554053 -0.283790E-04 0.169E-02 1.17 1.0 T 6 -163.6554096 -0.427093E-05 0.361E-03 1.18 2.9 T 7 -163.6554098 -0.170994E-06 0.205E-03 1.18 5.2 T 8 -163.6554098 -0.488991E-07 0.102E-03 1.18 10.4 T 9 -163.6554099 -0.477764E-07 0.571E-04 1.18 18.6 T 10 -163.6554099 -0.105797E-07 0.354E-04 1.18 30.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -161.6523325 Eh change -0.9432003E-03 Eh gradient norm : 0.0086928 Eh/α predicted -0.7954576E-03 ( -15.66%) displ. norm : 0.5115590 α lambda -0.1025276E-02 maximum displ.: 0.2041047 α in ANC's #15, #7, #5, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -163.6596549 -0.163660E+03 0.114E-01 1.18 0.0 T 2 -163.6593486 0.306362E-03 0.134E-01 1.19 1.0 T 3 -163.6597391 -0.390587E-03 0.740E-02 1.19 1.0 T 4 -163.6596983 0.407931E-04 0.563E-02 1.18 1.0 T 5 -163.6597813 -0.829577E-04 0.109E-02 1.19 1.0 T 6 -163.6597832 -0.185012E-05 0.471E-03 1.19 2.3 T 7 -163.6597834 -0.195708E-06 0.197E-03 1.19 5.4 T 8 -163.6597834 -0.638207E-08 0.157E-03 1.19 6.7 T 9 -163.6597834 -0.298531E-07 0.617E-04 1.19 17.2 T 10 -163.6597834 0.222997E-09 0.386E-04 1.19 27.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.027 sec * total energy : -161.6530758 Eh change -0.7433327E-03 Eh gradient norm : 0.0103890 Eh/α predicted -0.6467937E-03 ( -12.99%) displ. norm : 0.4934399 α lambda -0.7964289E-03 maximum displ.: 0.1704519 α in ANC's #7, #15, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -163.6587215 -0.163659E+03 0.111E-01 1.17 0.0 T 2 -163.6585378 0.183653E-03 0.117E-01 1.17 1.0 T 3 -163.6587643 -0.226495E-03 0.714E-02 1.17 1.0 T 4 -163.6587998 -0.355194E-04 0.609E-02 1.17 1.0 T 5 -163.6588202 -0.203813E-04 0.116E-02 1.17 1.0 T 6 -163.6588230 -0.276269E-05 0.354E-03 1.17 3.0 T 7 -163.6588233 -0.266982E-06 0.180E-03 1.17 5.9 T 8 -163.6588233 -0.780665E-08 0.149E-03 1.17 7.1 T 9 -163.6588233 -0.479012E-07 0.653E-04 1.17 16.2 T 10 -163.6588233 -0.312588E-08 0.346E-04 1.17 30.6 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.027 sec * total energy : -161.6536192 Eh change -0.5433528E-03 Eh gradient norm : 0.0102956 Eh/α predicted -0.4951735E-03 ( -8.87%) displ. norm : 0.4093315 α lambda -0.5864009E-03 maximum displ.: 0.1736179 α in ANC's #10, #7, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -163.6574301 -0.163657E+03 0.914E-02 1.18 0.0 T 2 -163.6573318 0.982442E-04 0.915E-02 1.18 1.0 T 3 -163.6574502 -0.118377E-03 0.611E-02 1.18 1.0 T 4 -163.6574856 -0.354224E-04 0.490E-02 1.18 1.0 T 5 -163.6574933 -0.771481E-05 0.107E-02 1.18 1.0 T 6 -163.6574965 -0.315024E-05 0.384E-03 1.18 2.8 T 7 -163.6574965 0.100629E-07 0.160E-03 1.18 6.6 T 8 -163.6574965 -0.254623E-07 0.125E-03 1.18 8.5 T 9 -163.6574966 -0.552189E-07 0.511E-04 1.18 20.7 T 10 -163.6574966 -0.208010E-08 0.231E-04 1.18 45.9 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.026 sec * total energy : -161.6539850 Eh change -0.3658404E-03 Eh gradient norm : 0.0080024 Eh/α predicted -0.3423283E-03 ( -6.43%) displ. norm : 0.3389073 α lambda -0.3984666E-03 maximum displ.: 0.1819363 α in ANC's #10, #8, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -163.6569302 -0.163657E+03 0.699E-02 1.16 0.0 T 2 -163.6569000 0.302199E-04 0.587E-02 1.16 1.0 T 3 -163.6569198 -0.197805E-04 0.435E-02 1.16 1.0 T 4 -163.6569444 -0.246114E-04 0.418E-02 1.16 1.0 T 5 -163.6569558 -0.114750E-04 0.789E-03 1.16 1.3 T 6 -163.6569567 -0.830544E-06 0.294E-03 1.16 3.6 T 7 -163.6569567 -0.345505E-07 0.139E-03 1.16 7.6 T 8 -163.6569567 -0.415540E-07 0.875E-04 1.16 12.1 T 9 -163.6569568 -0.132137E-07 0.451E-04 1.16 23.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.026 sec * total energy : -161.6542520 Eh change -0.2669957E-03 Eh gradient norm : 0.0072476 Eh/α predicted -0.2221190E-03 ( -16.81%) displ. norm : 0.3595242 α lambda -0.3522795E-03 maximum displ.: 0.1855043 α in ANC's #10, #8, #5, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -163.6546982 -0.163655E+03 0.786E-02 1.16 0.0 T 2 -163.6546803 0.179218E-04 0.686E-02 1.16 1.0 T 3 -163.6547001 -0.198460E-04 0.454E-02 1.16 1.0 T 4 -163.6547028 -0.265908E-05 0.354E-02 1.16 1.0 T 5 -163.6547172 -0.144169E-04 0.967E-03 1.16 1.1 T 6 -163.6547178 -0.568599E-06 0.239E-03 1.16 4.4 T 7 -163.6547178 -0.201887E-07 0.958E-04 1.16 11.1 T 8 -163.6547178 -0.102100E-07 0.597E-04 1.16 17.8 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.026 sec * total energy : -161.6544916 Eh change -0.2396041E-03 Eh gradient norm : 0.0067922 Eh/α predicted -0.1989084E-03 ( -16.98%) displ. norm : 0.3568867 α lambda -0.3495755E-03 maximum displ.: 0.2160220 α in ANC's #10, #8, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -163.6586078 -0.163659E+03 0.888E-02 1.15 0.0 T 2 -163.6585080 0.998207E-04 0.951E-02 1.16 1.0 T 3 -163.6586445 -0.136561E-03 0.442E-02 1.16 1.0 T 4 -163.6586512 -0.667166E-05 0.489E-02 1.15 1.0 T 5 -163.6586673 -0.161294E-04 0.105E-02 1.15 1.0 T 6 -163.6586692 -0.191344E-05 0.531E-03 1.16 2.0 T 7 -163.6586700 -0.781550E-06 0.110E-03 1.16 9.6 T 8 -163.6586701 -0.256948E-07 0.654E-04 1.16 16.2 T 9 -163.6586701 -0.908221E-08 0.588E-04 1.16 18.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.026 sec * total energy : -161.6547149 Eh change -0.2232535E-03 Eh gradient norm : 0.0103279 Eh/α predicted -0.1970509E-03 ( -11.74%) displ. norm : 0.3570706 α lambda -0.2795048E-03 maximum displ.: 0.1924380 α in ANC's #10, #8, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -163.6578957 -0.163658E+03 0.839E-02 1.15 0.0 T 2 -163.6578858 0.995010E-05 0.102E-01 1.16 1.0 T 3 -163.6579176 -0.318588E-04 0.398E-02 1.16 1.0 T 4 -163.6579078 0.986174E-05 0.283E-02 1.15 1.0 T 5 -163.6579198 -0.120089E-04 0.788E-03 1.15 1.3 T 6 -163.6579209 -0.108633E-05 0.201E-03 1.15 5.3 T 7 -163.6579209 -0.399620E-07 0.149E-03 1.15 7.1 T 8 -163.6579209 -0.163724E-07 0.499E-04 1.15 21.2 T 9 -163.6579209 -0.397591E-08 0.247E-04 1.15 42.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -161.6549021 Eh change -0.1872416E-03 Eh gradient norm : 0.0064191 Eh/α predicted -0.1575725E-03 ( -15.85%) displ. norm : 0.3731950 α lambda -0.2997599E-03 maximum displ.: 0.1894822 α in ANC's #10, #8, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -163.6609734 -0.163661E+03 0.817E-02 1.17 0.0 T 2 -163.6609510 0.223962E-04 0.828E-02 1.17 1.0 T 3 -163.6609859 -0.349887E-04 0.434E-02 1.17 1.0 T 4 -163.6609883 -0.234399E-05 0.244E-02 1.17 1.0 T 5 -163.6609935 -0.521514E-05 0.611E-03 1.17 1.7 T 6 -163.6609939 -0.378487E-06 0.330E-03 1.17 3.2 T 7 -163.6609939 -0.588790E-07 0.772E-04 1.17 13.7 T 8 -163.6609940 -0.719510E-08 0.564E-04 1.17 18.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.026 sec * total energy : -161.6551064 Eh change -0.2042738E-03 Eh gradient norm : 0.0079989 Eh/α predicted -0.1707566E-03 ( -16.41%) displ. norm : 0.3840465 α lambda -0.2797879E-03 maximum displ.: 0.1935121 α in ANC's #10, #8, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -163.6606906 -0.163661E+03 0.839E-02 1.15 0.0 T 2 -163.6606780 0.125703E-04 0.966E-02 1.17 1.0 T 3 -163.6607050 -0.270212E-04 0.415E-02 1.16 1.0 T 4 -163.6606962 0.884832E-05 0.324E-02 1.16 1.0 T 5 -163.6607080 -0.118045E-04 0.604E-03 1.16 1.8 T 6 -163.6607087 -0.705139E-06 0.177E-03 1.16 6.0 T 7 -163.6607087 -0.241589E-07 0.830E-04 1.16 12.8 T 8 -163.6607087 -0.211742E-10 0.591E-04 1.16 17.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.026 sec * total energy : -161.6553166 Eh change -0.2101658E-03 Eh gradient norm : 0.0067436 Eh/α predicted -0.1605297E-03 ( -23.62%) displ. norm : 0.4397683 α lambda -0.2862305E-03 maximum displ.: 0.2270532 α in ANC's #8, #3, #10, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -163.6600734 -0.163660E+03 0.810E-02 1.16 0.0 T 2 -163.6600723 0.111285E-05 0.647E-02 1.16 1.0 T 3 -163.6600751 -0.282440E-05 0.562E-02 1.16 1.0 T 4 -163.6600811 -0.600899E-05 0.210E-02 1.16 1.0 T 5 -163.6600842 -0.309325E-05 0.426E-03 1.16 2.5 T 6 -163.6600844 -0.241662E-06 0.194E-03 1.16 5.5 T 7 -163.6600844 -0.172474E-07 0.961E-04 1.16 11.0 T 8 -163.6600844 -0.368746E-08 0.470E-04 1.16 22.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.026 sec * total energy : -161.6555363 Eh change -0.2197641E-03 Eh gradient norm : 0.0058520 Eh/α predicted -0.1707954E-03 ( -22.28%) displ. norm : 0.4285859 α lambda -0.2570676E-03 maximum displ.: 0.2324131 α in ANC's #8, #3, #10, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -163.6588949 -0.163659E+03 0.797E-02 1.17 0.0 T 2 -163.6588778 0.171202E-04 0.769E-02 1.17 1.0 T 3 -163.6589018 -0.239993E-04 0.485E-02 1.17 1.0 T 4 -163.6589064 -0.465353E-05 0.220E-02 1.16 1.0 T 5 -163.6589105 -0.403767E-05 0.514E-03 1.17 2.1 T 6 -163.6589109 -0.436590E-06 0.181E-03 1.17 5.9 T 7 -163.6589109 -0.220998E-07 0.977E-04 1.17 10.8 T 8 -163.6589109 -0.143654E-07 0.621E-04 1.17 17.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.026 sec * total energy : -161.6557273 Eh change -0.1909895E-03 Eh gradient norm : 0.0059914 Eh/α predicted -0.1521454E-03 ( -20.34%) displ. norm : 0.4176117 α lambda -0.2357030E-03 maximum displ.: 0.2332612 α in ANC's #8, #3, #10, ... * RMSD in coord.: 0.6638684 α energy gain -0.3462240E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0034979200153468E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010113 0.010165 0.010242 0.010366 0.010394 0.010644 0.010695 0.010818 0.010979 0.011157 0.011522 Highest eigenvalues 2.181522 2.187991 2.316832 2.327064 2.332530 2.360066 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -163.6576150 -0.163658E+03 0.722E-02 1.15 0.0 T 2 -163.6575843 0.307165E-04 0.587E-02 1.16 1.0 T 3 -163.6575691 0.151712E-04 0.655E-02 1.16 1.0 T 4 -163.6576179 -0.487623E-04 0.309E-02 1.16 1.0 T 5 -163.6576343 -0.164682E-04 0.536E-03 1.16 2.0 T 6 -163.6576350 -0.677461E-06 0.199E-03 1.16 5.3 T 7 -163.6576350 -0.220990E-07 0.109E-03 1.16 9.7 T 8 -163.6576350 -0.105890E-07 0.541E-04 1.16 19.6 T 9 -163.6576351 -0.627782E-08 0.279E-04 1.16 38.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.026 sec * total energy : -161.6558693 Eh change -0.1420079E-03 Eh gradient norm : 0.0071519 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0716667 α lambda -0.1059054E-03 maximum displ.: 0.0235034 α in ANC's #3, #7, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -163.6600580 -0.163660E+03 0.442E-02 1.17 0.0 T 2 -163.6600516 0.642821E-05 0.642E-02 1.17 1.0 T 3 -163.6600690 -0.174420E-04 0.129E-02 1.17 1.0 T 4 -163.6600690 0.273499E-07 0.132E-02 1.16 1.0 T 5 -163.6600695 -0.485085E-06 0.268E-03 1.16 3.9 T 6 -163.6600696 -0.106265E-06 0.152E-03 1.17 7.0 T 7 -163.6600696 -0.334656E-07 0.715E-04 1.16 14.8 T 8 -163.6600696 0.268017E-08 0.690E-04 1.17 15.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6559395 Eh change -0.7023558E-04 Eh gradient norm : 0.0042394 Eh/α predicted -0.6796129E-04 ( -3.24%) displ. norm : 0.1982390 α lambda -0.2936867E-03 maximum displ.: 0.0743049 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -163.6657565 -0.163666E+03 0.581E-02 1.18 0.0 T 2 -163.6657033 0.531558E-04 0.664E-02 1.18 1.0 T 3 -163.6657745 -0.711694E-04 0.375E-02 1.18 1.0 T 4 -163.6657841 -0.958487E-05 0.277E-02 1.18 1.0 T 5 -163.6657856 -0.152099E-05 0.647E-03 1.18 1.6 T 6 -163.6657862 -0.663041E-06 0.280E-03 1.18 3.8 T 7 -163.6657863 -0.219998E-07 0.124E-03 1.18 8.5 T 8 -163.6657863 -0.198062E-07 0.691E-04 1.18 15.3 T 9 -163.6657863 -0.274588E-08 0.263E-04 1.18 40.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.026 sec * total energy : -161.6559759 Eh change -0.3633238E-04 Eh gradient norm : 0.0106759 Eh/α predicted -0.1526145E-03 ( 320.05%) displ. norm : 0.0453771 α lambda -0.1886923E-03 maximum displ.: 0.0170518 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -163.6630303 -0.163663E+03 0.284E-02 1.17 0.0 T 2 -163.6630261 0.417978E-05 0.424E-02 1.17 1.0 T 3 -163.6630345 -0.842805E-05 0.114E-02 1.17 1.0 T 4 -163.6630345 0.279340E-08 0.103E-02 1.17 1.0 T 5 -163.6630349 -0.326022E-06 0.286E-03 1.17 3.7 T 6 -163.6630350 -0.111160E-06 0.123E-03 1.17 8.6 T 7 -163.6630350 -0.648689E-08 0.574E-04 1.17 18.5 T 8 -163.6630350 -0.365529E-08 0.361E-04 1.17 29.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -161.6560973 Eh change -0.1214548E-03 Eh gradient norm : 0.0044380 Eh/α predicted -0.9454192E-04 ( -22.16%) displ. norm : 0.0450300 α lambda 0.2669233E-04 maximum displ.: 0.0168438 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -163.6600991 -0.163660E+03 0.283E-02 1.16 0.0 T 2 -163.6600944 0.474736E-05 0.427E-02 1.17 1.0 T 3 -163.6601035 -0.913355E-05 0.114E-02 1.16 1.0 T 4 -163.6601035 -0.345690E-07 0.102E-02 1.16 1.0 T 5 -163.6601039 -0.317614E-06 0.292E-03 1.16 3.6 T 6 -163.6601040 -0.111367E-06 0.121E-03 1.16 8.8 T 7 -163.6601040 -0.523488E-08 0.553E-04 1.16 19.2 T 8 -163.6601040 -0.344127E-08 0.351E-04 1.16 30.2 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.026 sec * total energy : -161.6560838 Eh change 0.1355608E-04 Eh gradient norm : 0.0048068 Eh/α predicted 0.1337124E-04 ( -1.36%) displ. norm : 0.0855519 α lambda -0.1152115E-03 maximum displ.: 0.0395617 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -163.6609177 -0.163661E+03 0.204E-02 1.17 0.0 T 2 -163.6609141 0.356496E-05 0.183E-02 1.17 1.0 T 3 -163.6609166 -0.243630E-05 0.151E-02 1.17 1.0 T 4 -163.6609195 -0.295370E-05 0.111E-02 1.17 1.0 T 5 -163.6609197 -0.208213E-06 0.186E-03 1.17 5.7 T 6 -163.6609198 -0.110368E-06 0.766E-04 1.17 13.8 T 7 -163.6609198 -0.115662E-08 0.414E-04 1.17 25.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.026 sec * total energy : -161.6561669 Eh change -0.8307530E-04 Eh gradient norm : 0.0019161 Eh/α predicted -0.5803161E-04 ( -30.15%) displ. norm : 0.2888020 α lambda -0.1038030E-03 maximum displ.: 0.1398805 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -163.6613268 -0.163661E+03 0.535E-02 1.17 0.0 T 2 -163.6613152 0.116560E-04 0.383E-02 1.17 1.0 T 3 -163.6613017 0.134333E-04 0.304E-02 1.17 1.0 T 4 -163.6613042 -0.249767E-05 0.420E-02 1.17 1.0 T 5 -163.6613406 -0.363567E-04 0.368E-03 1.17 2.9 T 6 -163.6613414 -0.764466E-06 0.188E-03 1.17 5.7 T 7 -163.6613414 -0.789516E-07 0.107E-03 1.17 9.9 T 8 -163.6613414 -0.462541E-08 0.405E-04 1.17 26.2 T 9 -163.6613415 -0.386473E-08 0.212E-04 1.17 49.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -161.6562763 Eh change -0.1094495E-03 Eh gradient norm : 0.0032861 Eh/α predicted -0.5382729E-04 ( -50.82%) displ. norm : 0.2391511 α lambda -0.1024934E-03 maximum displ.: 0.1197131 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -163.6608513 -0.163661E+03 0.442E-02 1.17 0.0 T 2 -163.6608485 0.285834E-05 0.387E-02 1.17 1.0 T 3 -163.6608574 -0.899115E-05 0.226E-02 1.17 1.0 T 4 -163.6608545 0.289213E-05 0.192E-02 1.17 1.0 T 5 -163.6608601 -0.550937E-05 0.547E-03 1.17 1.9 T 6 -163.6608608 -0.738468E-06 0.124E-03 1.17 8.5 T 7 -163.6608608 -0.549281E-08 0.779E-04 1.17 13.6 T 8 -163.6608608 -0.441347E-08 0.446E-04 1.17 23.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6563687 Eh change -0.9240676E-04 Eh gradient norm : 0.0029337 Eh/α predicted -0.5417805E-04 ( -41.37%) displ. norm : 0.4366811 α lambda -0.1848802E-03 maximum displ.: 0.2221866 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -163.6602410 -0.163660E+03 0.781E-02 1.16 0.0 T 2 -163.6602390 0.199435E-05 0.714E-02 1.18 1.0 T 3 -163.6602628 -0.237393E-04 0.400E-02 1.17 1.0 T 4 -163.6602575 0.529969E-05 0.247E-02 1.17 1.0 T 5 -163.6602661 -0.859669E-05 0.711E-03 1.17 1.5 T 6 -163.6602671 -0.984539E-06 0.190E-03 1.17 5.6 T 7 -163.6602671 -0.129393E-07 0.119E-03 1.17 8.9 T 8 -163.6602671 -0.727829E-08 0.782E-04 1.17 13.6 T 9 -163.6602671 -0.814998E-08 0.385E-04 1.17 27.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -161.6565226 Eh change -0.1538646E-03 Eh gradient norm : 0.0029710 Eh/α predicted -0.1100678E-03 ( -28.46%) displ. norm : 0.4721331 α lambda -0.1673330E-03 maximum displ.: 0.2468090 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -163.6597256 -0.163660E+03 0.818E-02 1.17 0.0 T 2 -163.6597251 0.458463E-06 0.782E-02 1.18 1.0 T 3 -163.6597471 -0.219769E-04 0.423E-02 1.18 1.0 T 4 -163.6597410 0.617385E-05 0.245E-02 1.17 1.0 T 5 -163.6597493 -0.832986E-05 0.570E-03 1.18 1.9 T 6 -163.6597498 -0.547967E-06 0.206E-03 1.18 5.1 T 7 -163.6597499 -0.436274E-07 0.116E-03 1.18 9.1 T 8 -163.6597499 -0.601261E-08 0.835E-04 1.18 12.7 T 9 -163.6597499 -0.926622E-08 0.388E-04 1.18 27.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.027 sec * total energy : -161.6566592 Eh change -0.1365738E-03 Eh gradient norm : 0.0037584 Eh/α predicted -0.1023175E-03 ( -25.08%) displ. norm : 0.4543453 α lambda -0.1545381E-03 maximum displ.: 0.2429431 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -163.6601742 -0.163660E+03 0.731E-02 1.18 0.0 T 2 -163.6601727 0.149646E-05 0.677E-02 1.19 1.0 T 3 -163.6601844 -0.117150E-04 0.429E-02 1.18 1.0 T 4 -163.6601796 0.485485E-05 0.228E-02 1.18 1.0 T 5 -163.6601877 -0.816178E-05 0.630E-03 1.18 1.7 T 6 -163.6601884 -0.631822E-06 0.170E-03 1.18 6.2 T 7 -163.6601884 -0.183509E-07 0.905E-04 1.18 11.7 T 8 -163.6601884 0.364074E-08 0.572E-04 1.18 18.5 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -161.6567897 Eh change -0.1305075E-03 Eh gradient norm : 0.0035898 Eh/α predicted -0.9322040E-04 ( -28.57%) displ. norm : 0.4898612 α lambda -0.1791937E-03 maximum displ.: 0.2644768 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -163.6611687 -0.163661E+03 0.771E-02 1.18 0.0 T 2 -163.6611605 0.821337E-05 0.712E-02 1.19 1.0 T 3 -163.6611719 -0.114170E-04 0.501E-02 1.18 1.0 T 4 -163.6611729 -0.990974E-06 0.238E-02 1.18 1.0 T 5 -163.6611804 -0.754219E-05 0.528E-03 1.18 2.0 T 6 -163.6611809 -0.467427E-06 0.136E-03 1.19 7.8 T 7 -163.6611809 -0.249825E-07 0.879E-04 1.19 12.1 T 8 -163.6611809 0.936495E-09 0.609E-04 1.19 17.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6569456 Eh change -0.1559194E-03 Eh gradient norm : 0.0030015 Eh/α predicted -0.1110996E-03 ( -28.75%) displ. norm : 0.5991576 α lambda -0.2221498E-03 maximum displ.: 0.3228274 α in ANC's #3, #7, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -163.6612932 -0.163661E+03 0.927E-02 1.19 0.0 T 2 -163.6612797 0.134633E-04 0.799E-02 1.19 1.0 T 3 -163.6612857 -0.595347E-05 0.660E-02 1.19 1.0 T 4 -163.6612986 -0.129218E-04 0.237E-02 1.19 1.0 T 5 -163.6613058 -0.723024E-05 0.487E-03 1.19 2.2 T 6 -163.6613062 -0.434983E-06 0.145E-03 1.19 7.3 T 7 -163.6613063 -0.196038E-07 0.101E-03 1.19 10.4 T 8 -163.6613063 -0.824204E-08 0.742E-04 1.19 14.3 T 9 -163.6613063 -0.162646E-07 0.291E-04 1.19 36.5 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -161.6571369 Eh change -0.1913520E-03 Eh gradient norm : 0.0031646 Eh/α predicted -0.1509508E-03 ( -21.11%) displ. norm : 0.6206385 α lambda -0.2324201E-03 maximum displ.: 0.3350450 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -163.6620687 -0.163662E+03 0.941E-02 1.19 0.0 T 2 -163.6620610 0.772541E-05 0.787E-02 1.20 1.0 T 3 -163.6620633 -0.224338E-05 0.650E-02 1.20 1.0 T 4 -163.6620714 -0.817819E-05 0.250E-02 1.20 1.0 T 5 -163.6620788 -0.739290E-05 0.538E-03 1.20 2.0 T 6 -163.6620791 -0.271531E-06 0.190E-03 1.20 5.6 T 7 -163.6620791 -0.789902E-08 0.859E-04 1.20 12.3 T 8 -163.6620791 0.216221E-08 0.658E-04 1.20 16.1 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.026 sec * total energy : -161.6573218 Eh change -0.1848279E-03 Eh gradient norm : 0.0039912 Eh/α predicted -0.1609734E-03 ( -12.91%) displ. norm : 0.6362071 α lambda -0.1972075E-03 maximum displ.: 0.3440512 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -163.6594135 -0.163659E+03 0.983E-02 1.20 0.0 T 2 -163.6594153 -0.176931E-05 0.785E-02 1.21 1.0 T 3 -163.6594201 -0.488763E-05 0.626E-02 1.20 1.0 T 4 -163.6594218 -0.161315E-05 0.191E-02 1.20 1.0 T 5 -163.6594276 -0.588442E-05 0.664E-03 1.20 1.6 T 6 -163.6594283 -0.666427E-06 0.281E-03 1.21 3.8 T 7 -163.6594283 -0.351849E-07 0.104E-03 1.21 10.2 T 8 -163.6594283 -0.583367E-08 0.717E-04 1.21 14.8 T 9 -163.6594284 -0.990741E-08 0.395E-04 1.21 26.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.026 sec * total energy : -161.6574653 Eh change -0.1435120E-03 Eh gradient norm : 0.0056296 Eh/α predicted -0.1385146E-03 ( -3.48%) displ. norm : 0.5162961 α lambda -0.2021528E-03 maximum displ.: 0.2774370 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -163.6624066 -0.163662E+03 0.757E-02 1.21 0.0 T 2 -163.6624066 -0.581561E-07 0.600E-02 1.21 1.0 T 3 -163.6624115 -0.481391E-05 0.390E-02 1.21 1.0 T 4 -163.6624105 0.101240E-05 0.270E-02 1.21 1.0 T 5 -163.6624151 -0.468358E-05 0.499E-03 1.21 2.1 T 6 -163.6624153 -0.181134E-06 0.200E-03 1.21 5.3 T 7 -163.6624153 -0.124573E-07 0.694E-04 1.21 15.3 T 8 -163.6624153 -0.299940E-08 0.491E-04 1.21 21.6 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.026 sec * total energy : -161.6576070 Eh change -0.1417356E-03 Eh gradient norm : 0.0037088 Eh/α predicted -0.1280245E-03 ( -9.67%) displ. norm : 0.6042188 α lambda -0.1615365E-03 maximum displ.: 0.3314594 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -163.6595508 -0.163660E+03 0.903E-02 1.21 0.0 T 2 -163.6595421 0.867864E-05 0.729E-02 1.22 1.0 T 3 -163.6595515 -0.935678E-05 0.510E-02 1.22 1.0 T 4 -163.6595525 -0.103476E-05 0.343E-02 1.22 1.0 T 5 -163.6595643 -0.118007E-04 0.762E-03 1.22 1.4 T 6 -163.6595652 -0.928596E-06 0.154E-03 1.22 6.9 T 7 -163.6595652 0.737600E-09 0.119E-03 1.22 8.9 T 8 -163.6595653 -0.138337E-07 0.764E-04 1.22 13.9 T 9 -163.6595653 -0.200131E-08 0.309E-04 1.22 34.3 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.026 sec * total energy : -161.6577416 Eh change -0.1346141E-03 Eh gradient norm : 0.0041174 Eh/α predicted -0.1102604E-03 ( -18.09%) displ. norm : 0.5692162 α lambda -0.2035768E-03 maximum displ.: 0.3112612 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -163.6610601 -0.163661E+03 0.822E-02 1.22 0.0 T 2 -163.6610394 0.207746E-04 0.680E-02 1.23 1.0 T 3 -163.6610522 -0.128534E-04 0.500E-02 1.23 1.0 T 4 -163.6610631 -0.108962E-04 0.519E-02 1.23 1.0 T 5 -163.6610789 -0.158095E-04 0.762E-03 1.23 1.4 T 6 -163.6610797 -0.742083E-06 0.180E-03 1.23 5.9 T 7 -163.6610797 -0.293204E-08 0.134E-03 1.23 7.9 T 8 -163.6610797 -0.168509E-07 0.787E-04 1.23 13.5 T 9 -163.6610797 -0.121918E-08 0.287E-04 1.23 36.9 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -161.6579030 Eh change -0.1613514E-03 Eh gradient norm : 0.0043266 Eh/α predicted -0.1347707E-03 ( -16.47%) displ. norm : 0.5586508 α lambda -0.1881293E-03 maximum displ.: 0.3021512 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -163.6611081 -0.163661E+03 0.781E-02 1.23 0.0 T 2 -163.6610941 0.139490E-04 0.644E-02 1.24 1.0 T 3 -163.6611021 -0.797489E-05 0.493E-02 1.24 1.0 T 4 -163.6611121 -0.993883E-05 0.465E-02 1.24 1.0 T 5 -163.6611217 -0.969311E-05 0.688E-03 1.24 1.5 T 6 -163.6611222 -0.446165E-06 0.175E-03 1.24 6.1 T 7 -163.6611222 -0.230187E-08 0.116E-03 1.24 9.2 T 8 -163.6611222 -0.129403E-07 0.969E-04 1.24 10.9 T 9 -163.6611222 -0.437166E-08 0.237E-04 1.24 44.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.027 sec * total energy : -161.6580493 Eh change -0.1463602E-03 Eh gradient norm : 0.0047359 Eh/α predicted -0.1234233E-03 ( -15.67%) displ. norm : 0.4347442 α lambda -0.1896046E-03 maximum displ.: 0.2115287 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -163.6662572 -0.163666E+03 0.583E-02 1.25 0.0 T 2 -163.6662550 0.220963E-05 0.495E-02 1.26 1.0 T 3 -163.6662599 -0.490909E-05 0.361E-02 1.26 1.0 T 4 -163.6662621 -0.216495E-05 0.266E-02 1.25 1.0 T 5 -163.6662647 -0.259355E-05 0.514E-03 1.25 2.1 T 6 -163.6662649 -0.231693E-06 0.185E-03 1.26 5.7 T 7 -163.6662649 -0.926758E-08 0.917E-04 1.26 11.6 T 8 -163.6662649 -0.204989E-08 0.810E-04 1.26 13.1 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6581714 Eh change -0.1220863E-03 Eh gradient norm : 0.0051193 Eh/α predicted -0.1127224E-03 ( -7.67%) displ. norm : 0.6243985 α lambda -0.1771081E-03 maximum displ.: 0.3324866 α in ANC's #3, #2, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -163.6611280 -0.163661E+03 0.832E-02 1.26 0.0 T 2 -163.6611236 0.431346E-05 0.695E-02 1.27 1.0 T 3 -163.6611308 -0.712983E-05 0.510E-02 1.27 1.0 T 4 -163.6611350 -0.426818E-05 0.265E-02 1.26 1.0 T 5 -163.6611390 -0.393609E-05 0.233E-03 1.27 4.5 T 6 -163.6611391 -0.858081E-07 0.164E-03 1.27 6.4 T 7 -163.6611391 -0.237123E-07 0.174E-03 1.27 6.1 T 8 -163.6611391 -0.496547E-07 0.667E-04 1.27 15.9 T 9 -163.6611391 -0.393817E-08 0.297E-04 1.27 35.6 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -161.6582867 Eh change -0.1152426E-03 Eh gradient norm : 0.0062838 Eh/α predicted -0.1230841E-03 ( 6.80%) displ. norm : 0.2859296 α lambda -0.1648540E-03 maximum displ.: 0.1418442 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -163.6619505 -0.163662E+03 0.387E-02 1.27 0.0 T 2 -163.6619388 0.117142E-04 0.342E-02 1.27 1.0 T 3 -163.6619480 -0.915621E-05 0.262E-02 1.27 1.0 T 4 -163.6619580 -0.100412E-04 0.234E-02 1.27 1.0 T 5 -163.6619598 -0.178743E-05 0.375E-03 1.27 2.8 T 6 -163.6619601 -0.247092E-06 0.230E-03 1.27 4.6 T 7 -163.6619601 -0.933593E-07 0.639E-04 1.27 16.6 T 8 -163.6619601 0.103105E-07 0.581E-04 1.27 18.2 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -161.6584029 Eh change -0.1161920E-03 Eh gradient norm : 0.0042554 Eh/α predicted -0.8916676E-04 ( -23.26%) displ. norm : 0.3904997 α lambda -0.1692990E-03 maximum displ.: 0.1924200 α in ANC's #2, #3, #1, ... * RMSD in coord.: 0.8478145 α energy gain -0.2675546E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0044415725342593E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010121 0.010196 0.010268 0.010369 0.010407 0.010449 0.010717 0.010845 0.011014 0.011216 0.011298 Highest eigenvalues 2.183099 2.184084 2.325128 2.334476 2.339570 2.375623 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -163.6654428 -0.163665E+03 0.493E-02 1.28 0.0 T 2 -163.6654347 0.810013E-05 0.420E-02 1.27 1.0 T 3 -163.6654432 -0.841633E-05 0.280E-02 1.28 1.0 T 4 -163.6654436 -0.406817E-06 0.307E-02 1.28 1.0 T 5 -163.6654537 -0.101354E-04 0.510E-03 1.28 2.1 T 6 -163.6654541 -0.419418E-06 0.216E-03 1.28 4.9 T 7 -163.6654542 -0.460829E-07 0.891E-04 1.28 11.9 T 8 -163.6654542 0.166975E-08 0.598E-04 1.28 17.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.027 sec * total energy : -161.6585112 Eh change -0.1083921E-03 Eh gradient norm : 0.0060843 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0556280 α lambda -0.1035261E-03 maximum displ.: 0.0168988 α in ANC's #25, #19, #8, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -163.6648835 -0.163665E+03 0.264E-02 1.27 0.0 T 2 -163.6648808 0.268071E-05 0.349E-02 1.28 1.0 T 3 -163.6648876 -0.674197E-05 0.890E-03 1.28 1.2 T 4 -163.6648872 0.327402E-06 0.987E-03 1.27 1.1 T 5 -163.6648878 -0.562122E-06 0.239E-03 1.27 4.4 T 6 -163.6648879 -0.733800E-07 0.116E-03 1.28 9.2 T 7 -163.6648879 -0.280696E-08 0.436E-04 1.28 24.3 T 8 -163.6648879 0.214015E-10 0.383E-04 1.27 27.7 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6585687 Eh change -0.5747207E-04 Eh gradient norm : 0.0033704 Eh/α predicted -0.5321563E-04 ( -7.41%) displ. norm : 0.1553703 α lambda -0.2145430E-03 maximum displ.: 0.0515759 α in ANC's #19, #8, #25, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -163.6633824 -0.163663E+03 0.657E-02 1.27 0.0 T 2 -163.6633433 0.390939E-04 0.106E-01 1.27 1.0 T 3 -163.6634082 -0.648603E-04 0.261E-02 1.28 1.0 T 4 -163.6634092 -0.100416E-05 0.207E-02 1.28 1.0 T 5 -163.6634102 -0.963666E-06 0.515E-03 1.28 2.1 T 6 -163.6634104 -0.216343E-06 0.329E-03 1.28 3.2 T 7 -163.6634104 -0.451455E-07 0.104E-03 1.28 10.2 T 8 -163.6634104 -0.136831E-08 0.622E-04 1.28 17.0 T 9 -163.6634104 -0.758885E-08 0.357E-04 1.28 29.7 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -161.6585308 Eh change 0.3790481E-04 Eh gradient norm : 0.0092101 Eh/α predicted -0.1098814E-03 (-389.89%) displ. norm : 0.0397863 α lambda -0.2150727E-03 maximum displ.: 0.0132877 α in ANC's #43, #39, #11, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -163.6642710 -0.163664E+03 0.368E-02 1.28 0.0 T 2 -163.6642639 0.708031E-05 0.619E-02 1.28 1.0 T 3 -163.6642778 -0.138816E-04 0.118E-02 1.28 1.0 T 4 -163.6642778 -0.505811E-07 0.102E-02 1.28 1.0 T 5 -163.6642782 -0.347574E-06 0.234E-03 1.28 4.5 T 6 -163.6642782 -0.586479E-07 0.166E-03 1.28 6.4 T 7 -163.6642783 -0.533326E-07 0.753E-04 1.28 14.1 T 8 -163.6642783 -0.238134E-08 0.541E-04 1.28 19.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -161.6586570 Eh change -0.1261410E-03 Eh gradient norm : 0.0027072 Eh/α predicted -0.1077106E-03 ( -14.61%) displ. norm : 0.0673839 α lambda -0.4430222E-04 maximum displ.: 0.0239431 α in ANC's #8, #2, #32, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -163.6644221 -0.163664E+03 0.158E-02 1.28 0.0 T 2 -163.6644214 0.756296E-06 0.205E-02 1.28 1.0 T 3 -163.6644228 -0.141837E-05 0.722E-03 1.28 1.5 T 4 -163.6644227 0.980068E-07 0.556E-03 1.28 1.9 T 5 -163.6644229 -0.172800E-06 0.671E-04 1.28 15.8 T 6 -163.6644229 -0.530497E-08 0.514E-04 1.28 20.6 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.027 sec * total energy : -161.6586939 Eh change -0.3699111E-04 Eh gradient norm : 0.0014744 Eh/α predicted -0.2225198E-04 ( -39.85%) displ. norm : 0.3728999 α lambda -0.1110735E-03 maximum displ.: 0.1337719 α in ANC's #8, #2, #25, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -163.6633281 -0.163663E+03 0.675E-02 1.28 0.0 T 2 -163.6633164 0.117384E-04 0.578E-02 1.28 1.0 T 3 -163.6633253 -0.890064E-05 0.430E-02 1.28 1.0 T 4 -163.6633353 -0.100569E-04 0.266E-02 1.28 1.0 T 5 -163.6633388 -0.344881E-05 0.369E-03 1.28 2.9 T 6 -163.6633389 -0.131359E-06 0.191E-03 1.28 5.5 T 7 -163.6633389 -0.227564E-07 0.113E-03 1.28 9.4 T 8 -163.6633390 -0.287713E-07 0.659E-04 1.28 16.1 T 9 -163.6633390 -0.836175E-08 0.333E-04 1.28 31.8 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.027 sec * total energy : -161.6587440 Eh change -0.5001453E-04 Eh gradient norm : 0.0066024 Eh/α predicted -0.5897074E-04 ( 17.91%) displ. norm : 0.0342642 α lambda -0.6440400E-04 maximum displ.: 0.0142206 α in ANC's #25, #32, #19, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -163.6645549 -0.163665E+03 0.104E-02 1.28 0.0 T 2 -163.6645548 0.115822E-06 0.100E-02 1.28 1.1 T 3 -163.6645553 -0.478315E-06 0.576E-03 1.28 1.8 T 4 -163.6645554 -0.847003E-07 0.449E-03 1.28 2.4 T 5 -163.6645555 -0.845421E-07 0.790E-04 1.28 13.4 T 6 -163.6645555 -0.381837E-08 0.546E-04 1.28 19.4 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.028 sec * total energy : -161.6587907 Eh change -0.4677242E-04 Eh gradient norm : 0.0034852 Eh/α predicted -0.3224100E-04 ( -31.07%) displ. norm : 0.0849750 α lambda -0.5802956E-04 maximum displ.: 0.0416015 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -163.6653199 -0.163665E+03 0.177E-02 1.28 0.0 T 2 -163.6653194 0.536964E-06 0.215E-02 1.28 1.0 T 3 -163.6653210 -0.159191E-05 0.869E-03 1.28 1.2 T 4 -163.6653209 0.454043E-07 0.789E-03 1.28 1.3 T 5 -163.6653211 -0.210792E-06 0.962E-04 1.28 11.0 T 6 -163.6653211 -0.864256E-08 0.786E-04 1.28 13.5 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.027 sec * total energy : -161.6588317 Eh change -0.4101341E-04 Eh gradient norm : 0.0009904 Eh/α predicted -0.2922560E-04 ( -28.74%) displ. norm : 0.2392989 α lambda -0.4520473E-04 maximum displ.: 0.1092464 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -163.6653663 -0.163665E+03 0.384E-02 1.28 0.0 T 2 -163.6653641 0.217574E-05 0.374E-02 1.28 1.0 T 3 -163.6653682 -0.414173E-05 0.232E-02 1.28 1.0 T 4 -163.6653686 -0.371661E-06 0.194E-02 1.28 1.0 T 5 -163.6653700 -0.138702E-05 0.151E-03 1.28 7.0 T 6 -163.6653700 -0.453825E-07 0.113E-03 1.28 9.3 T 7 -163.6653700 -0.982268E-08 0.629E-04 1.28 16.8 T 8 -163.6653700 -0.161651E-08 0.291E-04 1.28 36.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.027 sec * total energy : -161.6588814 Eh change -0.4969436E-04 Eh gradient norm : 0.0021969 Eh/α predicted -0.2317800E-04 ( -53.36%) displ. norm : 0.2312771 α lambda -0.5117631E-04 maximum displ.: 0.1055813 α in ANC's #2, #8, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -163.6647196 -0.163665E+03 0.352E-02 1.28 0.0 T 2 -163.6647168 0.278175E-05 0.312E-02 1.28 1.0 T 3 -163.6647193 -0.244224E-05 0.238E-02 1.28 1.0 T 4 -163.6647213 -0.196895E-05 0.181E-02 1.28 1.0 T 5 -163.6647224 -0.109190E-05 0.111E-03 1.28 9.5 T 6 -163.6647224 -0.269882E-07 0.902E-04 1.28 11.8 T 7 -163.6647224 -0.145707E-07 0.572E-04 1.28 18.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -161.6589202 Eh change -0.3874004E-04 Eh gradient norm : 0.0017836 Eh/α predicted -0.2695828E-04 ( -30.41%) displ. norm : 0.3190593 α lambda -0.3717362E-04 maximum displ.: 0.1615397 α in ANC's #2, #8, #1, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -163.6643075 -0.163664E+03 0.480E-02 1.29 0.0 T 2 -163.6643066 0.867802E-06 0.378E-02 1.28 1.0 T 3 -163.6643077 -0.104213E-05 0.309E-02 1.29 1.0 T 4 -163.6643087 -0.105925E-05 0.251E-02 1.29 1.0 T 5 -163.6643112 -0.249016E-05 0.156E-03 1.29 6.8 T 6 -163.6643113 -0.527747E-07 0.146E-03 1.28 7.3 T 7 -163.6643113 -0.147533E-07 0.678E-04 1.28 15.6 T 8 -163.6643113 -0.326841E-08 0.223E-04 1.28 47.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6589507 Eh change -0.3056790E-04 Eh gradient norm : 0.0022284 Eh/α predicted -0.1942989E-04 ( -36.44%) displ. norm : 0.0709121 α lambda -0.2841531E-04 maximum displ.: 0.0403300 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -163.6655530 -0.163666E+03 0.135E-02 1.29 0.0 T 2 -163.6655528 0.142183E-06 0.106E-02 1.28 1.0 T 3 -163.6655529 -0.873132E-07 0.831E-03 1.29 1.3 T 4 -163.6655532 -0.260002E-06 0.587E-03 1.29 1.8 T 5 -163.6655535 -0.261611E-06 0.104E-03 1.29 10.2 T 6 -163.6655535 -0.587440E-08 0.588E-04 1.29 18.0 T 7 -163.6655535 -0.995414E-09 0.187E-04 1.29 56.7 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -161.6589704 Eh change -0.1961184E-04 Eh gradient norm : 0.0014442 Eh/α predicted -0.1427984E-04 ( -27.19%) displ. norm : 0.1456901 α lambda -0.2248457E-04 maximum displ.: 0.0855360 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -163.6662508 -0.163666E+03 0.231E-02 1.28 0.0 T 2 -163.6662508 -0.211769E-07 0.176E-02 1.28 1.0 T 3 -163.6662509 -0.663168E-07 0.145E-02 1.28 1.0 T 4 -163.6662512 -0.329136E-06 0.911E-03 1.28 1.2 T 5 -163.6662518 -0.545378E-06 0.140E-03 1.28 7.6 T 6 -163.6662518 -0.166898E-07 0.101E-03 1.28 10.5 T 7 -163.6662518 -0.363903E-08 0.319E-04 1.28 33.2 T 8 -163.6662518 -0.445993E-09 0.161E-04 1.28 65.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6589923 Eh change -0.2191348E-04 Eh gradient norm : 0.0021887 Eh/α predicted -0.1135005E-04 ( -48.21%) displ. norm : 0.0984434 α lambda -0.1906089E-04 maximum displ.: 0.0574333 α in ANC's #2, #1, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -163.6660640 -0.163666E+03 0.161E-02 1.28 0.0 T 2 -163.6660637 0.246509E-06 0.146E-02 1.28 1.0 T 3 -163.6660644 -0.695781E-06 0.728E-03 1.28 1.5 T 4 -163.6660641 0.290638E-06 0.720E-03 1.28 1.5 T 5 -163.6660646 -0.441821E-06 0.917E-04 1.28 11.6 T 6 -163.6660646 -0.104707E-07 0.484E-04 1.28 21.9 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.027 sec * total energy : -161.6590084 Eh change -0.1608655E-04 Eh gradient norm : 0.0020564 Eh/α predicted -0.9624353E-05 ( -40.17%) displ. norm : 0.1747815 α lambda -0.3311596E-04 maximum displ.: 0.1013218 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -163.6654168 -0.163665E+03 0.268E-02 1.28 0.0 T 2 -163.6654150 0.183403E-05 0.243E-02 1.28 1.0 T 3 -163.6654177 -0.270343E-05 0.132E-02 1.28 1.0 T 4 -163.6654160 0.174594E-05 0.151E-02 1.28 1.0 T 5 -163.6654189 -0.294910E-05 0.245E-03 1.28 4.3 T 6 -163.6654190 -0.626146E-07 0.851E-04 1.28 12.5 T 7 -163.6654190 -0.573203E-08 0.373E-04 1.28 28.4 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -161.6590349 Eh change -0.2656701E-04 Eh gradient norm : 0.0016900 Eh/α predicted -0.1706624E-04 ( -35.76%) displ. norm : 0.3191637 α lambda -0.3207366E-04 maximum displ.: 0.1864946 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -163.6645275 -0.163665E+03 0.481E-02 1.28 0.0 T 2 -163.6645216 0.594100E-05 0.431E-02 1.28 1.0 T 3 -163.6645304 -0.878328E-05 0.232E-02 1.28 1.0 T 4 -163.6645229 0.750846E-05 0.260E-02 1.28 1.0 T 5 -163.6645345 -0.115808E-04 0.466E-03 1.28 2.3 T 6 -163.6645346 -0.192275E-06 0.145E-03 1.28 7.3 T 7 -163.6645347 -0.144345E-07 0.680E-04 1.28 15.6 T 8 -163.6645347 0.347308E-08 0.488E-04 1.28 21.7 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.028 sec * total energy : -161.6590675 Eh change -0.3260779E-04 Eh gradient norm : 0.0020550 Eh/α predicted -0.1676683E-04 ( -48.58%) displ. norm : 0.1219431 α lambda -0.1866119E-04 maximum displ.: 0.0731890 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -163.6648888 -0.163665E+03 0.188E-02 1.28 0.0 T 2 -163.6648884 0.399018E-06 0.194E-02 1.28 1.0 T 3 -163.6648895 -0.112651E-05 0.937E-03 1.28 1.1 T 4 -163.6648894 0.118271E-06 0.869E-03 1.28 1.2 T 5 -163.6648897 -0.270053E-06 0.628E-04 1.28 16.9 T 6 -163.6648897 -0.742162E-08 0.610E-04 1.28 17.4 T SCC iter. ... 0 min, 0.048 sec gradient ... 0 min, 0.027 sec * total energy : -161.6590839 Eh change -0.1638315E-04 Eh gradient norm : 0.0014885 Eh/α predicted -0.9470096E-05 ( -42.20%) displ. norm : 0.3286833 α lambda -0.3470690E-04 maximum displ.: 0.1962292 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -163.6657133 -0.163666E+03 0.495E-02 1.27 0.0 T 2 -163.6657108 0.255066E-05 0.484E-02 1.27 1.0 T 3 -163.6657181 -0.730926E-05 0.252E-02 1.27 1.0 T 4 -163.6657174 0.655161E-06 0.206E-02 1.27 1.0 T 5 -163.6657194 -0.201688E-05 0.171E-03 1.27 6.2 T 6 -163.6657195 -0.771754E-07 0.139E-03 1.27 7.7 T 7 -163.6657195 -0.317740E-07 0.864E-04 1.27 12.3 T 8 -163.6657195 -0.940329E-08 0.535E-04 1.27 19.8 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.027 sec * total energy : -161.6591163 Eh change -0.3234253E-04 Eh gradient norm : 0.0011947 Eh/α predicted -0.1819148E-04 ( -43.75%) displ. norm : 0.1489935 α lambda -0.9634732E-05 maximum displ.: 0.0901887 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -163.6658283 -0.163666E+03 0.230E-02 1.27 0.0 T 2 -163.6658266 0.172935E-05 0.277E-02 1.27 1.0 T 3 -163.6658294 -0.282421E-05 0.121E-02 1.27 1.0 T 4 -163.6658293 0.787849E-07 0.103E-02 1.27 1.0 T 5 -163.6658298 -0.424371E-06 0.124E-03 1.27 8.6 T 6 -163.6658298 -0.236523E-07 0.836E-04 1.27 12.7 T 7 -163.6658298 -0.439806E-08 0.309E-04 1.27 34.4 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -161.6591276 Eh change -0.1135895E-04 Eh gradient norm : 0.0012070 Eh/α predicted -0.4866531E-05 ( -57.16%) displ. norm : 0.1768782 α lambda -0.1434826E-04 maximum displ.: 0.1052566 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -163.6663199 -0.163666E+03 0.228E-02 1.27 0.0 T 2 -163.6663199 -0.117241E-07 0.172E-02 1.27 1.0 T 3 -163.6663200 -0.169372E-07 0.138E-02 1.27 1.0 T 4 -163.6663201 -0.999057E-07 0.113E-02 1.27 1.0 T 5 -163.6663209 -0.804358E-06 0.116E-03 1.27 9.2 T 6 -163.6663209 -0.177203E-07 0.816E-04 1.27 13.0 T 7 -163.6663209 -0.271629E-08 0.332E-04 1.27 31.9 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -161.6591432 Eh change -0.1558930E-04 Eh gradient norm : 0.0009254 Eh/α predicted -0.7276001E-05 ( -53.33%) displ. norm : 0.2072031 α lambda -0.1381175E-04 maximum displ.: 0.1223298 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -163.6660518 -0.163666E+03 0.269E-02 1.27 0.0 T 2 -163.6660519 -0.521692E-07 0.204E-02 1.27 1.0 T 3 -163.6660520 -0.138463E-06 0.171E-02 1.27 1.0 T 4 -163.6660526 -0.561070E-06 0.802E-03 1.27 1.3 T 5 -163.6660529 -0.288507E-06 0.157E-03 1.27 6.7 T 6 -163.6660529 -0.178460E-07 0.794E-04 1.27 13.4 T 7 -163.6660529 -0.184221E-08 0.340E-04 1.27 31.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -161.6591581 Eh change -0.1484365E-04 Eh gradient norm : 0.0011895 Eh/α predicted -0.7042214E-05 ( -52.56%) displ. norm : 0.1910566 α lambda -0.1123342E-04 maximum displ.: 0.1135651 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -163.6660310 -0.163666E+03 0.259E-02 1.27 0.0 T 2 -163.6660297 0.134291E-05 0.212E-02 1.28 1.0 T 3 -163.6660308 -0.107092E-05 0.137E-02 1.28 1.0 T 4 -163.6660299 0.811691E-06 0.102E-02 1.27 1.0 T 5 -163.6660322 -0.228819E-05 0.233E-03 1.28 4.5 T 6 -163.6660323 -0.840429E-07 0.607E-04 1.28 17.5 T 7 -163.6660323 -0.646168E-09 0.415E-04 1.28 25.6 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -161.6591713 Eh change -0.1327861E-04 Eh gradient norm : 0.0010619 Eh/α predicted -0.5712758E-05 ( -56.98%) displ. norm : 0.2795848 α lambda -0.1456858E-04 maximum displ.: 0.1679250 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -163.6658094 -0.163666E+03 0.417E-02 1.28 0.0 T 2 -163.6658072 0.215628E-05 0.437E-02 1.28 1.0 T 3 -163.6658111 -0.391577E-05 0.217E-02 1.28 1.0 T 4 -163.6658107 0.398275E-06 0.117E-02 1.28 1.0 T 5 -163.6658118 -0.105769E-05 0.187E-03 1.28 5.7 T 6 -163.6658118 -0.459611E-07 0.101E-03 1.28 10.4 T 7 -163.6658119 -0.405632E-08 0.645E-04 1.28 16.4 T 8 -163.6658119 -0.492702E-08 0.433E-04 1.28 24.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.026 sec * total energy : -161.6591857 Eh change -0.1439494E-04 Eh gradient norm : 0.0013015 Eh/α predicted -0.7538255E-05 ( -47.63%) displ. norm : 0.1798289 α lambda -0.8432349E-05 maximum displ.: 0.1093996 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -163.6659010 -0.163666E+03 0.252E-02 1.28 0.0 T 2 -163.6659005 0.468786E-06 0.210E-02 1.28 1.0 T 3 -163.6659012 -0.725587E-06 0.142E-02 1.28 1.0 T 4 -163.6659015 -0.267342E-06 0.729E-03 1.28 1.5 T 5 -163.6659019 -0.417127E-06 0.154E-03 1.28 6.9 T 6 -163.6659019 -0.223281E-07 0.690E-04 1.28 15.4 T 7 -163.6659019 -0.172767E-08 0.318E-04 1.28 33.3 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.027 sec * total energy : -161.6591937 Eh change -0.7979089E-05 Eh gradient norm : 0.0009025 Eh/α predicted -0.4279227E-05 ( -46.37%) displ. norm : 0.1207591 α lambda -0.6829395E-05 maximum displ.: 0.0734752 α in ANC's #2, #4, #1, ... * RMSD in coord.: 0.3690146 α energy gain -0.7908511E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0031252060254060E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010127 0.010184 0.010277 0.010363 0.010390 0.010621 0.010680 0.010850 0.011024 0.011166 0.011481 Highest eigenvalues 2.181235 2.182950 2.322639 2.342155 2.345606 2.373142 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -163.6663057 -0.163666E+03 0.184E-02 1.28 0.0 T 2 -163.6663056 0.175750E-06 0.139E-02 1.28 1.0 T 3 -163.6663055 0.303295E-07 0.106E-02 1.28 1.0 T 4 -163.6663057 -0.173989E-06 0.660E-03 1.28 1.6 T 5 -163.6663062 -0.524496E-06 0.136E-03 1.28 7.8 T 6 -163.6663062 -0.168373E-07 0.575E-04 1.28 18.4 T 7 -163.6663062 -0.646878E-09 0.254E-04 1.28 41.7 T SCC iter. ... 0 min, 0.057 sec gradient ... 0 min, 0.027 sec * total energy : -161.6591993 Eh change -0.5565044E-05 Eh gradient norm : 0.0011486 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0210288 α lambda -0.5404821E-05 maximum displ.: 0.0116074 α in ANC's #8, #19, #4, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -163.6662759 -0.163666E+03 0.682E-03 1.28 0.0 T 2 -163.6662756 0.233124E-06 0.733E-03 1.28 1.4 T 3 -163.6662760 -0.385303E-06 0.326E-03 1.28 3.2 T 4 -163.6662760 0.220730E-07 0.308E-03 1.28 3.4 T 5 -163.6662761 -0.777595E-07 0.402E-04 1.28 26.4 T 6 -163.6662761 -0.184761E-08 0.303E-04 1.28 35.0 T SCC iter. ... 0 min, 0.049 sec gradient ... 0 min, 0.027 sec * total energy : -161.6592030 Eh change -0.3741373E-05 Eh gradient norm : 0.0007942 Eh/α predicted -0.2708674E-05 ( -27.60%) displ. norm : 0.0387663 α lambda -0.5870871E-05 maximum displ.: 0.0221531 α in ANC's #8, #30, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0380981 Eh -23.9069 kcal/mol total RMSD : 1.4949996 a0 0.7911 Å total power (kW/mol): -1.4709789 (step) -13.6507 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.328 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.280 sec ( 3.822%) ANC generation ... 0 min, 0.023 sec ( 0.320%) coordinate transformation ... 0 min, 0.004 sec ( 0.049%) single point calculation ... 0 min, 6.969 sec ( 95.107%) optimization log ... 0 min, 0.020 sec ( 0.267%) hessian update ... 0 min, 0.002 sec ( 0.033%) rational function ... 0 min, 0.012 sec ( 0.168%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -3.31836617378204 0.49270966073302 6.07468676014772 Mo -3.74577338250340 1.63662800342243 4.39570011140171 N -4.85153816132997 2.87704965610547 5.66779201341454 C -4.14716710285971 3.95633230378418 6.31999258363549 C -2.68987985349762 3.55309869594234 6.59207921231288 N -2.12673413126482 2.61906643874139 5.57979029595150 C -1.29488655047940 1.61683133885631 6.28553788443791 C -2.22517126743494 0.61447611383809 6.98929289541961 C -1.29123262994664 3.32699297877187 4.59022078331466 C -2.17926919418862 4.16673137047943 3.67380156645780 N -3.44014630488188 3.46688909209837 3.52592623565005 H -1.71490127086040 -0.34368546848550 7.14366586234706 H -2.56989277527481 0.97519713677185 7.96786216882498 H -0.70586560409468 1.07792202847681 5.53774435056920 H -0.61358390128157 2.10534651500176 6.99019966469942 H -2.37752994777478 5.16960568566039 4.07773979317410 H -1.70276622762220 4.29330073608931 2.69438781435259 H -0.54293415777679 3.95382712979708 5.09039968017516 H -0.77931836576710 2.57286720356428 3.98499954502345 H -4.63011902271205 4.23176071277128 7.26808808395947 H -4.18709078804029 4.84280599517586 5.67040996752217 H -2.65886015451218 3.06235862122463 7.56663817265666 H -2.07239174799010 4.45514906591526 6.64841041215833 C -5.33365292556389 3.09272945513952 -0.49163019183341 C -4.79784584266646 2.21109900554403 0.58269632426453 O -3.70404016201997 2.37287341702314 1.08886873341703 C -5.66945697408930 1.10738979626323 1.09462881225768 C -6.47133441411522 0.32481821286524 0.26347441049077 C -7.19390664148328 -0.73414339048954 0.78241538662463 C -7.10592970672650 -1.02339818723661 2.13350007835032 F -7.80335634394908 -2.07208124472954 2.60093541231197 C -6.30085243799622 -0.27446146900949 2.99250831469301 C -6.09428398220152 -0.64012470405070 4.42707321180901 O -6.79976857967098 -1.40867606362002 5.06385653648320 N -4.94653231773533 -0.07483838027871 4.87533977195924 C -4.30554505160599 -0.33722024716365 6.01664935260794 C -5.59646856866290 0.79453397841326 2.44731269240577 C -6.77339510628417 12.09631171511504 0.91997975841891 C -6.53174785716946 10.64463733074055 0.61642726254905 O -6.75345639898103 10.17103023261698 -0.48027990508498 C -6.00829210164299 9.79558416618227 1.72495038534205 C -5.60928697904237 10.30947001700926 2.95927804370352 C -5.14413699941577 9.46225513836869 3.94761382801343 C -5.06699563434027 8.10294183135630 3.70042761439572 F -4.63472991030475 7.30638320256055 4.70572556469188 C -5.44393936465717 7.55390092744002 2.47813772685776 C -5.38038507495502 6.08729705752974 2.19388921476225 O -6.13584421988790 5.56742421923200 1.37050421556639 N -4.38444072481556 5.45802620624681 2.84417267257484 C -4.44860134795527 4.17353244186801 3.08966497833188 C -5.92215537901497 8.42243330802675 1.50701286087519 C -12.22133737567153 -1.83029858360989 2.05429065551031 C -11.58035804487761 -1.18633900389116 3.25093546685371 O -11.84634256400109 -1.52635939350065 4.38567173260383 C -10.58730017601945 -0.10372211098296 2.98871128454034 C -10.39322633678665 0.46517458321950 1.73012257645936 C -9.45892635786525 1.46913456430139 1.55549935056330 C -8.70752380037101 1.88792185349261 2.63838717955127 F -7.79069170604357 2.86804671748023 2.43533114342401 C -8.87579433664212 1.35062108118034 3.90878963483581 C -8.11947042302923 1.86222852914438 5.09934924086907 O -8.69537516642141 2.01823989278866 6.17628416024321 N -6.81116391835415 2.07981867170427 4.86466045860943 C -6.14177366169726 2.86150816479018 5.69433774658115 C -9.83607654556032 0.36291780245226 4.06530389833756 H -5.82541027727298 3.92837442625306 0.02122099082124 H -4.51972479976324 3.50909623675273 -1.07973672021212 H -6.06575443960387 2.60674860898235 -1.12411832290866 H -6.51590678256450 0.52284560764956 -0.79516418513682 H -7.81597644667059 -1.34949240126168 0.15247826771606 H -4.56115018989900 -1.13491211796414 6.71744024187781 H -5.06280095638961 1.48035352411137 3.14225009025184 H -7.43737108692169 12.19580702649403 1.77491463901102 H -5.82957968754325 12.58508047343113 1.15105130046400 H -7.21983828623312 12.57466922424383 0.05193782697293 H -5.65716630597171 11.36671737567650 3.15992333131440 H -4.84203341970051 9.83960575188138 4.91208808952907 H -5.41919707396390 3.66707250229803 3.01931316184856 H -6.23547858296433 8.01534419516396 0.55616616479915 H -12.84994736050670 -2.65301817795499 2.38487790182588 H -11.45828921684171 -2.20028204864364 1.37462352775756 H -12.83507824880252 -1.10009725221417 1.53155280993882 H -10.97530594293461 0.14255681411054 0.88312871446557 H -9.30717127248595 1.93892217951986 0.59677567479620 H -6.69744721250884 3.54883977597278 6.35252722019195 H -9.99619802002668 -0.06095609963084 5.04621323593297 N -2.67501882418603 0.66813302069384 3.37234612894850 N -1.82220360751483 0.13112267203884 2.71898338709358 H -1.92879878254345 -0.82572607381165 2.39108206922427 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0761 N1-C8=1.4305 N1-C36=1.2910 Mo2-N1=2.0761 Mo2-N3=2.0927 Mo2-N6=2.2335 Mo2-N11=2.0493 Mo2-N35=2.1450 Mo2-C36=2.6147 Mo2-C37=2.8161 Mo2-H72=1.8249 Mo2-N87=1.7697 N3-Mo2=2.0927 N3-C4=1.4444 N3-C64=1.2906 C4-N3=1.4444 C4-C5=1.5363 C4-H20=1.0991 C4-H21=1.0997 C5-C4=1.5363 C5-N6=1.4880 C5-H22=1.0916 C5-H23=1.0946 N6-Mo2=2.2335 N6-C5=1.4880 N6-C7=1.4814 N6-C9=1.4760 C7-N6=1.4814 C7-C8=1.5380 C7-H14=1.0939 C7-H15=1.0952 C8-N1=1.4305 C8-C7=1.5380 C8-H12=1.0965 C8-H13=1.0984 C9-N6=1.4760 C9-C10=1.5276 C9-H18=1.0968 C9-H19=1.0941 C10-C9=1.5276 C10-N11=1.4496 C10-H16=1.0992 C10-H17=1.0965 N11-Mo2=2.0493 N11-C10=1.4496 N11-C50=1.3064 H12-C8=1.0965 H13-C8=1.0984 H14-C7=1.0939 H15-C7=1.0952 H16-C10=1.0992 H17-C10=1.0965 H18-C9=1.0968 H19-C9=1.0941 H20-C4=1.0991 H21-C4=1.0997 H22-C5=1.0916 H23-C5=1.0946 C24-C25=1.4895 C24-H66=1.0969 C24-H67=1.0871 C24-H68=1.0827 C25-C24=1.4895 C25-O26=1.2161 C25-C27=1.4966 O26-C25=1.2161 C27-C25=1.4966 C27-C28=1.3951 C27-C37=1.3903 C28-C27=1.3951 C28-C29=1.3830 C28-H69=1.0779 C29-C28=1.3830 C29-C30=1.3845 C29-H70=1.0782 C30-C29=1.3845 C30-F31=1.3434 C30-C32=1.3953 F31-C30=1.3434 C32-C30=1.3953 C32-C33=1.4948 C32-C37=1.3915 C33-C32=1.4948 C33-O34=1.2222 C33-N35=1.3557 O34-C33=1.2222 N35-Mo2=2.1450 N35-C33=1.3557 N35-C36=1.3350 C36-N1=1.2910 C36-Mo2=2.6147 C36-N35=1.3350 C36-H71=1.0921 C37-Mo2=2.8161 C37-C27=1.3903 C37-C32=1.3915 C37-H72=1.1127 C38-C39=1.5026 C38-H73=1.0870 C38-H74=1.0877 C38-H75=1.0870 C39-C38=1.5026 C39-O40=1.2150 C39-C41=1.4912 O40-C39=1.2150 C41-C39=1.4912 C41-C42=1.3953 C41-C51=1.3930 C42-C41=1.3953 C42-C43=1.3824 C42-H76=1.0772 C43-C42=1.3824 C43-C44=1.3838 C43-H77=1.0788 C44-C43=1.3838 C44-F45=1.3535 C44-C46=1.3920 F45-C44=1.3535 C46-C44=1.3920 C46-C47=1.4952 C46-C51=1.3878 C47-C46=1.4952 C47-O48=1.2325 C47-N49=1.3456 O48-C47=1.2325 N49-C47=1.3456 N49-C50=1.3093 C50-N11=1.3064 C50-N49=1.3093 C50-H78=1.0970 C51-C41=1.3930 C51-C46=1.3878 C51-H79=1.0807 C52-C53=1.5025 C52-H80=1.0869 C52-H81=1.0868 C52-H82=1.0877 C53-C52=1.5025 C53-O54=1.2141 C53-C55=1.4923 O54-C53=1.2141 C55-C53=1.4923 C55-C56=1.3948 C55-C65=1.3932 C56-C55=1.3948 C56-C57=1.3825 C56-H83=1.0772 C57-C56=1.3825 C57-C58=1.3830 C57-H84=1.0784 C58-C57=1.3830 C58-F59=1.3574 C58-C60=1.3896 F59-C58=1.3574 C60-C58=1.3896 C60-C61=1.5004 C60-C65=1.3864 C61-C60=1.5004 C61-O62=1.2312 C61-N63=1.3469 O62-C61=1.2312 N63-C61=1.3469 N63-C64=1.3219 C64-N3=1.2906 C64-N63=1.3219 C64-H85=1.1020 C65-C55=1.3932 C65-C60=1.3864 C65-H86=1.0805 H66-C24=1.0969 H67-C24=1.0871 H68-C24=1.0827 H69-C28=1.0779 H70-C29=1.0782 H71-C36=1.0921 H72-Mo2=1.8249 H72-C37=1.1127 H73-C38=1.0870 H74-C38=1.0877 H75-C38=1.0870 H76-C42=1.0772 H77-C43=1.0788 H78-C50=1.0970 H79-C51=1.0807 H80-C52=1.0869 H81-C52=1.0868 H82-C52=1.0877 H83-C56=1.0772 H84-C57=1.0784 H85-C64=1.1020 H86-C65=1.0805 N87-Mo2=1.7697 N87-N88=1.2011 N88-N87=1.2011 N88-H89=1.0171 H89-N88=1.0171 C H Rav=1.0902 sigma=0.0086 Rmin=1.0772 Rmax=1.1127 33 C C Rav=1.4357 sigma=0.0582 Rmin=1.3824 Rmax=1.5380 30 N H Rav=1.0171 sigma=0.0000 Rmin=1.0171 Rmax=1.0171 1 N C Rav=1.3782 sigma=0.0718 Rmin=1.2906 Rmax=1.4880 15 N N Rav=1.2011 sigma=0.0000 Rmin=1.2011 Rmax=1.2011 1 O C Rav=1.2218 sigma=0.0075 Rmin=1.2141 Rmax=1.2325 6 F C Rav=1.3514 sigma=0.0059 Rmin=1.3434 Rmax=1.3574 3 Mo H Rav=1.8249 sigma=0.0000 Rmin=1.8249 Rmax=1.8249 1 Mo C Rav=2.7154 sigma=0.1007 Rmin=2.6147 Rmax=2.8161 2 Mo N Rav=2.0611 sigma=0.1432 Rmin=1.7697 Rmax=2.2335 6 selected bond angles (degree) -------------------- C8-N1-Mo2=128.86 C36-N1-Mo2= 99.23 C36-N1-C8=131.90 N3-Mo2-N1= 86.78 N6-Mo2-N1= 70.39 N6-Mo2-N3= 78.47 N11-Mo2-N1=143.57 N11-Mo2-N3= 78.90 N11-Mo2-N6= 73.98 N35-Mo2-N1= 59.65 N35-Mo2-N3= 92.36 N35-Mo2-N6=129.66 N35-Mo2-N11=153.00 C36-Mo2-N1= 29.17 C36-Mo2-N3= 87.56 C36-Mo2-N6= 99.12 C36-Mo2-N11=165.75 C36-Mo2-N35= 30.60 C37-Mo2-N1=122.01 C37-Mo2-N3=104.51 C37-Mo2-N6=167.09 C37-Mo2-N11= 94.10 C37-Mo2-N35= 63.14 C37-Mo2-C36= 93.58 H72-Mo2-N1=131.06 H72-Mo2-N3= 94.99 H72-Mo2-N6=157.66 H72-Mo2-N11= 83.83 H72-Mo2-N35= 71.41 H72-Mo2-C36=101.93 H72-Mo2-C37= 12.80 N87-Mo2-N1= 92.38 N87-Mo2-N3=174.62 N87-Mo2-N6= 96.24 N87-Mo2-N11= 98.81 N87-Mo2-N35= 91.80 N87-Mo2-C36= 94.29 N87-Mo2-C37= 80.44 N87-Mo2-H72= 89.58 C4-N3-Mo2=117.37 C64-N3-Mo2=122.25 C64-N3-C4=119.16 C5-C4-N3=110.27 H20-C4-N3=111.25 H20-C4-C5=109.26 H21-C4-N3=108.54 H21-C4-C5=110.53 H21-C4-H20=106.95 N6-C5-C4=113.78 H22-C5-C4=107.64 H22-C5-N6=108.33 H23-C5-C4=109.14 H23-C5-N6=109.80 H23-C5-H22=107.97 C5-N6-Mo2=111.25 C7-N6-Mo2=111.22 C7-N6-C5=108.25 C9-N6-Mo2=105.42 C9-N6-C5=111.67 C9-N6-C7=109.03 C8-C7-N6=108.62 H14-C7-N6=108.06 H14-C7-C8=108.51 H15-C7-N6=110.74 H15-C7-C8=111.88 H15-C7-H14=108.94 C7-C8-N1=103.01 H12-C8-N1=111.79 H12-C8-C7=110.64 H13-C8-N1=110.96 H13-C8-C7=112.55 H13-C8-H12=107.91 C10-C9-N6=109.68 H18-C9-N6=110.77 H18-C9-C10=110.86 H19-C9-N6=107.77 H19-C9-C10=108.60 H19-C9-H18=109.08 N11-C10-C9=107.54 H16-C10-C9=112.70 H16-C10-N11=108.73 H17-C10-C9=110.28 H17-C10-N11=110.03 H17-C10-H16=107.54 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=270.00 N3-Mo2-N1-C36= 90.78 N6-Mo2-N1-C8=348.90 N6-Mo2-N1-C36=169.68 N11-Mo2-N1-C8=336.35 N11-Mo2-N1-C36=157.13 N35-Mo2-N1-C8=175.37 N35-Mo2-N1-C36=356.14 C36-Mo2-N1-C8=179.23 C37-Mo2-N1-C8=164.89 C37-Mo2-N1-C36=345.66 H72-Mo2-N1-C8=176.19 H72-Mo2-N1-C36=356.97 N87-Mo2-N1-C8= 84.68 N87-Mo2-N1-C36=265.45 C4-N3-Mo2-N1= 88.19 C4-N3-Mo2-N6= 17.55 C4-N3-Mo2-N11=301.85 C4-N3-Mo2-N35=147.61 C4-N3-Mo2-C36=117.38 C4-N3-Mo2-C37=210.45 C4-N3-Mo2-H72=219.15 C4-N3-Mo2-N87= 7.05 C64-N3-Mo2-N1=255.42 C64-N3-Mo2-N6=184.79 C64-N3-Mo2-N11=109.08 C64-N3-Mo2-N35=314.84 C64-N3-Mo2-C36=284.61 C64-N3-Mo2-C37= 17.69 C64-N3-Mo2-H72= 26.38 C64-N3-Mo2-N87=174.28 C5-C4-N3-Mo2=328.24 C5-C4-N3-C64=160.60 H20-C4-N3-Mo2=206.85 H20-C4-N3-C64= 39.21 H21-C4-N3-Mo2= 89.44 H21-C4-N3-C64=281.80 N6-C5-C4-N3= 31.58 N6-C5-C4-H20=154.15 N6-C5-C4-H21=271.57 H22-C5-C4-N3=271.53 H22-C5-C4-H20= 34.10 H22-C5-C4-H21=151.53 H23-C5-C4-N3=154.59 H23-C5-C4-H20=277.16 H23-C5-C4-H21= 34.59 C5-N6-Mo2-N1=270.31 C5-N6-Mo2-N3= 0.99 C5-N6-Mo2-N11= 82.60 C5-N6-Mo2-N35=277.56 C5-N6-Mo2-C36=275.39 C5-N6-Mo2-C37=105.71 C5-N6-Mo2-H72= 75.72 C5-N6-Mo2-N87=180.00 C7-N6-Mo2-N1= 31.07 C7-N6-Mo2-N3=121.74 C7-N6-Mo2-N11=203.35 C7-N6-Mo2-N35= 38.32 C7-N6-Mo2-C36= 36.14 C7-N6-Mo2-C37=226.47 C7-N6-Mo2-H72=196.48 C7-N6-Mo2-N87=300.76 C9-N6-Mo2-N1=149.10 C9-N6-Mo2-N3=239.77 C9-N6-Mo2-N11=321.38 C9-N6-Mo2-N35=156.35 C9-N6-Mo2-C36=154.17 C9-N6-Mo2-C37=344.50 C9-N6-Mo2-H72=314.51 C9-N6-Mo2-N87= 58.79 Mo2-N6-C5-C4=342.23 Mo2-N6-C5-H22=101.89 Mo2-N6-C5-H23=219.57 C7-N6-C5-C4=219.74 C7-N6-C5-H22=339.39 C7-N6-C5-H23= 97.08 C9-N6-C5-C4= 99.71 C9-N6-C5-H22=219.37 C9-N6-C5-H23=337.06 C8-C7-N6-Mo2=312.62 C8-C7-N6-C5= 75.12 C8-C7-N6-C9=196.79 H14-C7-N6-Mo2= 70.14 H14-C7-N6-C5=192.65 H14-C7-N6-C9=314.32 H15-C7-N6-Mo2=189.39 H15-C7-N6-C5=311.90 H15-C7-N6-C9= 73.56 C7-C8-N1-Mo2=349.49 C7-C8-N1-C36=168.46 H12-C8-N1-Mo2=230.67 H12-C8-N1-C36= 49.65 H13-C8-N1-Mo2=110.15 H13-C8-N1-C36=289.12 N1-C8-C7-N6= 35.89 N1-C8-C7-H14=278.65 N1-C8-C7-H15=158.43 H12-C8-C7-N6=155.51 H12-C8-C7-H14= 38.27 H12-C8-C7-H15=278.05 H13-C8-C7-N6=276.32 H13-C8-C7-H14=159.08 H13-C8-C7-H15= 38.86 C10-C9-N6-Mo2= 49.69 C10-C9-N6-C5=288.75 C10-C9-N6-C7=169.19 H18-C9-N6-Mo2=172.38 H18-C9-N6-C5= 51.44 H18-C9-N6-C7=291.87 H19-C9-N6-Mo2=291.63 H19-C9-N6-C5=170.69 H19-C9-N6-C7= 51.13 N11-C10-C9-N6=327.48 N11-C10-C9-H18=204.85 N11-C10-C9-H19= 85.02 H16-C10-C9-N6= 87.30 H16-C10-C9-H18=324.67 H16-C10-C9-H19=204.84 H17-C10-C9-N6=207.49 H17-C10-C9-H18= 84.86 H17-C10-C9-H19=325.03 CMA Distance (Angstroems) --------------------------- R(CMA): 4.4135 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 260 : : # atomic orbitals 259 : : # shells 145 : : # electrons 286 : : 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 -163.6662761 -0.163666E+03 0.146E-04 1.28 0.0 T 2 -163.6662761 0.122685E-08 0.247E-04 1.28 42.9 T 3 -163.6662761 -0.170454E-08 0.744E-05 1.28 142.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8590078 -23.3748 ... ... ... ... 137 2.0000 -0.4120461 -11.2123 138 2.0000 -0.4093576 -11.1392 139 2.0000 -0.4045742 -11.0090 140 2.0000 -0.4011155 -10.9149 141 2.0000 -0.3993962 -10.8681 142 2.0000 -0.3836820 -10.4405 143 2.0000 -0.3666634 -9.9774 (HOMO) 144 -0.3197146 -8.6999 (LUMO) 145 -0.3108172 -8.4578 146 -0.3052654 -8.3067 147 -0.3029811 -8.2445 148 -0.2923296 -7.9547 ... ... ... 259 1.8330856 49.8808 ------------------------------------------------------------- HL-Gap 0.0469487 Eh 1.2775 eV Fermi-level -0.3431890 Eh -9.3386 eV SCC (total) 0 d, 0 h, 0 min, 0.063 sec SCC setup ... 0 min, 0.001 sec ( 1.937%) Dispersion ... 0 min, 0.001 sec ( 2.185%) classical contributions ... 0 min, 0.000 sec ( 0.167%) integral evaluation ... 0 min, 0.008 sec ( 12.459%) iterations ... 0 min, 0.025 sec ( 40.245%) molecular gradient ... 0 min, 0.026 sec ( 42.182%) printout ... 0 min, 0.000 sec ( 0.784%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.659203011042 Eh :: :: total w/o Gsasa/hb -161.618671744647 Eh :: :: gradient norm 0.000795004191 Eh/a0 :: :: HOMO-LUMO gap 1.277540275731 eV :: ::.................................................:: :: SCC energy -163.666276080771 Eh :: :: -> isotropic ES 0.389435643425 Eh :: :: -> anisotropic ES -0.032360747278 Eh :: :: -> anisotropic XC 0.056226058637 Eh :: :: -> dispersion -0.142896450077 Eh :: :: -> Gsolv -0.114805700518 Eh :: :: -> Gelec -0.074274434123 Eh :: :: -> Gsasa -0.045055146266 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.001070940348 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00079 estimated CPU time 38.48 min estimated wall time 3.21 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -9.13 10.08 18.75 19.37 20.28 25.13 eigval : 27.85 32.30 38.81 47.22 51.74 55.47 eigval : 63.45 69.76 70.03 77.96 85.29 92.32 eigval : 96.18 97.00 98.47 104.06 108.21 112.26 eigval : 117.99 125.72 132.62 137.92 150.98 157.96 eigval : 168.95 176.46 188.12 189.98 194.65 197.92 eigval : 200.19 205.13 206.29 214.31 218.37 227.36 eigval : 231.04 239.86 248.82 258.15 263.57 265.21 eigval : 272.44 286.75 288.15 296.58 306.42 308.61 eigval : 311.29 318.22 320.78 325.87 330.25 334.95 eigval : 346.00 362.33 367.95 373.70 384.24 404.16 eigval : 411.33 419.15 424.67 427.39 445.54 453.82 eigval : 454.69 465.00 466.12 476.07 479.99 481.68 eigval : 493.45 509.12 509.63 522.73 528.56 554.12 eigval : 557.83 559.41 560.35 562.77 579.36 584.83 eigval : 589.94 596.73 619.19 621.83 632.38 641.98 eigval : 646.47 651.11 667.41 673.66 675.61 690.44 eigval : 704.51 717.58 719.70 728.63 729.70 731.80 eigval : 795.55 807.56 815.33 826.32 826.99 828.08 eigval : 830.54 833.42 840.12 854.85 860.90 887.81 eigval : 892.65 894.36 904.26 906.56 906.74 909.82 eigval : 917.76 926.80 930.59 940.72 974.21 978.03 eigval : 983.68 984.50 985.07 992.08 993.16 1000.85 eigval : 1013.11 1033.57 1040.47 1047.58 1069.70 1079.22 eigval : 1079.94 1082.85 1093.91 1097.17 1101.21 1108.22 eigval : 1111.89 1123.48 1127.01 1137.03 1146.45 1152.33 eigval : 1153.74 1154.97 1161.00 1180.97 1187.30 1193.08 eigval : 1195.23 1196.20 1205.94 1209.59 1221.09 1221.85 eigval : 1223.29 1224.48 1229.78 1232.02 1262.13 1262.94 eigval : 1268.26 1271.40 1281.58 1301.28 1304.65 1312.94 eigval : 1315.00 1320.75 1326.72 1327.59 1332.27 1352.62 eigval : 1353.11 1355.05 1357.48 1358.44 1384.89 1400.90 eigval : 1401.57 1414.69 1419.37 1420.99 1423.78 1431.20 eigval : 1435.05 1440.32 1442.03 1444.88 1448.53 1451.66 eigval : 1454.26 1456.13 1459.30 1460.11 1460.85 1466.12 eigval : 1481.54 1551.09 1566.76 1568.22 1570.46 1572.53 eigval : 1579.40 1582.68 1607.45 1608.19 1633.86 1651.49 eigval : 1657.83 1694.07 1697.62 1701.66 1826.44 2690.45 eigval : 2815.06 2876.16 2879.84 2891.15 2893.73 2905.86 eigval : 2923.54 2926.88 2928.90 2929.40 2935.00 2945.02 eigval : 2950.56 2956.58 2967.28 2988.53 3027.18 3028.80 eigval : 3036.79 3039.89 3049.35 3055.99 3058.02 3085.90 eigval : 3091.37 3093.56 3104.61 3107.80 3108.85 3117.46 eigval : 3122.08 3122.46 3239.09 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8590081 -23.3748 ... ... ... ... 131 2.0000 -0.4368159 -11.8864 132 2.0000 -0.4365458 -11.8790 133 2.0000 -0.4278899 -11.6435 134 2.0000 -0.4193687 -11.4116 135 2.0000 -0.4176115 -11.3638 136 2.0000 -0.4175746 -11.3628 137 2.0000 -0.4120460 -11.2123 138 2.0000 -0.4093576 -11.1392 139 2.0000 -0.4045741 -11.0090 140 2.0000 -0.4011155 -10.9149 141 2.0000 -0.3993961 -10.8681 142 2.0000 -0.3836820 -10.4405 143 2.0000 -0.3666634 -9.9774 (HOMO) 144 -0.3197147 -8.6999 (LUMO) 145 -0.3108172 -8.4578 146 -0.3052652 -8.3067 147 -0.3029810 -8.2445 148 -0.2923296 -7.9547 149 -0.2858875 -7.7794 150 -0.2839725 -7.7273 151 -0.2769374 -7.5358 152 -0.2697414 -7.3400 153 -0.2580677 -7.0224 154 -0.2512496 -6.8368 ... ... ... 259 1.8330856 49.8808 ------------------------------------------------------------- HL-Gap 0.0469487 Eh 1.2775 eV Fermi-level -0.3431890 Eh -9.3386 eV # Z covCN q C6AA α(0) 1 7 N 2.801 -0.153 24.303 7.322 2 42 Mo 7.209 0.449 367.266 39.416 3 7 N 2.680 -0.232 26.070 7.583 4 6 C 3.813 0.008 20.425 6.433 5 6 C 3.788 -0.037 21.249 6.565 6 7 N 3.522 -0.071 22.601 7.061 7 6 C 3.811 -0.039 21.257 6.563 8 6 C 3.754 -0.010 20.811 6.505 9 6 C 3.842 -0.037 21.199 6.550 10 6 C 3.813 -0.007 20.688 6.474 11 7 N 2.680 -0.166 24.584 7.364 12 1 H 0.924 0.106 1.730 2.057 13 1 H 0.923 0.095 1.831 2.116 14 1 H 0.924 0.109 1.704 2.041 15 1 H 0.924 0.118 1.632 1.998 16 1 H 0.923 0.085 1.932 2.174 17 1 H 0.924 0.092 1.859 2.132 18 1 H 0.924 0.108 1.714 2.047 19 1 H 0.924 0.110 1.698 2.038 20 1 H 0.923 0.054 2.270 2.356 21 1 H 0.923 0.061 2.183 2.310 22 1 H 0.924 0.099 1.795 2.095 23 1 H 0.924 0.104 1.751 2.069 24 6 C 3.754 -0.151 23.487 6.911 25 6 C 2.818 0.238 23.026 7.862 26 8 O 0.858 -0.368 21.048 6.151 27 6 C 2.966 -0.011 28.297 8.725 28 6 C 2.924 -0.022 28.548 8.762 29 6 C 2.914 -0.048 29.194 8.860 30 6 C 2.786 0.174 24.243 8.065 31 9 F 0.787 -0.211 11.346 3.979 32 6 C 2.979 -0.030 28.751 8.796 33 6 C 2.769 0.305 21.822 7.651 34 8 O 0.857 -0.460 22.927 6.420 35 7 N 2.789 -0.203 25.413 7.487 36 6 C 3.283 0.135 23.708 7.830 37 6 C 3.167 -0.026 28.292 8.691 38 6 C 3.754 -0.149 23.431 6.902 39 6 C 2.818 0.241 22.981 7.855 40 8 O 0.857 -0.399 21.655 6.239 41 6 C 2.967 -0.015 28.395 8.740 42 6 C 2.924 -0.025 28.634 8.775 43 6 C 2.915 -0.047 29.165 8.856 44 6 C 2.788 0.172 24.300 8.075 45 9 F 0.787 -0.233 11.581 4.020 46 6 C 2.971 -0.033 28.808 8.804 47 6 C 2.799 0.296 21.987 7.681 48 8 O 0.858 -0.515 24.119 6.585 49 7 N 1.840 -0.348 29.892 8.103 50 6 C 2.945 0.178 24.192 8.067 51 6 C 2.936 -0.012 28.311 8.726 52 6 C 3.754 -0.150 23.456 6.906 53 6 C 2.818 0.242 22.956 7.850 54 8 O 0.857 -0.396 21.601 6.231 55 6 C 2.967 -0.015 28.389 8.740 56 6 C 2.925 -0.030 28.752 8.793 57 6 C 2.915 -0.054 29.336 8.882 58 6 C 2.790 0.162 24.489 8.106 59 9 F 0.786 -0.246 11.716 4.043 60 6 C 2.970 -0.035 28.872 8.814 61 6 C 2.807 0.302 21.887 7.665 62 8 O 0.858 -0.517 24.164 6.591 63 7 N 1.860 -0.373 30.584 8.197 64 6 C 2.913 0.186 24.022 8.037 65 6 C 2.935 -0.009 28.253 8.717 66 1 H 0.924 0.116 1.642 2.004 67 1 H 0.925 0.090 1.883 2.146 68 1 H 0.925 0.086 1.917 2.165 69 1 H 0.926 0.101 1.777 2.085 70 1 H 0.926 0.104 1.752 2.070 71 1 H 0.924 0.065 2.146 2.291 72 1 H 1.802 0.187 1.161 1.682 73 1 H 0.925 0.086 1.920 2.167 74 1 H 0.925 0.092 1.863 2.134 75 1 H 0.925 0.077 2.011 2.218 76 1 H 0.926 0.091 1.872 2.140 77 1 H 0.926 0.084 1.933 2.174 78 1 H 0.924 0.047 2.355 2.400 79 1 H 0.926 0.072 2.067 2.248 80 1 H 0.925 0.081 1.973 2.197 81 1 H 0.925 0.088 1.898 2.154 82 1 H 0.925 0.094 1.843 2.123 83 1 H 0.926 0.095 1.831 2.116 84 1 H 0.926 0.083 1.945 2.181 85 1 H 0.923 -0.016 3.358 2.866 86 1 H 0.926 0.064 2.153 2.295 87 7 N 1.837 -0.131 24.627 7.354 88 7 N 1.900 -0.169 25.448 7.479 89 1 H 0.860 0.168 1.286 1.777 Mol. C6AA /au·bohr⁶ : 108447.084374 Mol. C8AA /au·bohr⁸ : 2940371.950437 Mol. α(0) /au : 516.922597 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 3.505 -- 36 C 1.519 8 C 0.993 2 Mo 0.699 35 N 0.122 2 42 Mo 6.780 -- 87 N 1.655 11 N 0.730 1 N 0.699 35 N 0.606 88 N 0.599 6 N 0.572 3 N 0.509 72 H 0.167 37 C 0.161 3 7 N 3.371 -- 64 C 1.529 4 C 0.999 2 Mo 0.509 63 N 0.129 4 6 C 3.981 -- 3 N 0.999 5 C 0.989 20 H 0.961 21 H 0.946 5 6 C 3.954 -- 4 C 0.989 23 H 0.958 22 H 0.957 6 N 0.953 6 7 N 3.569 -- 7 C 0.963 9 C 0.960 5 C 0.953 2 Mo 0.572 7 6 C 3.948 -- 8 C 0.989 6 N 0.963 15 H 0.956 14 H 0.947 8 6 C 3.960 -- 1 N 0.993 7 C 0.989 12 H 0.945 13 H 0.940 9 6 C 3.951 -- 10 C 0.991 6 N 0.960 18 H 0.956 19 H 0.942 10 6 C 3.973 -- 9 C 0.991 11 N 0.985 16 H 0.949 17 H 0.948 11 7 N 3.482 -- 50 C 1.447 10 C 0.985 2 Mo 0.730 49 N 0.127 12 1 H 0.985 -- 8 C 0.945 13 1 H 0.987 -- 8 C 0.940 14 1 H 0.987 -- 7 C 0.947 15 1 H 0.985 -- 7 C 0.956 16 1 H 0.992 -- 10 C 0.949 17 1 H 0.990 -- 10 C 0.948 18 1 H 0.987 -- 9 C 0.956 19 1 H 0.987 -- 9 C 0.942 20 1 H 0.996 -- 4 C 0.961 21 1 H 0.993 -- 4 C 0.946 22 1 H 0.990 -- 5 C 0.957 23 1 H 0.988 -- 5 C 0.958 24 6 C 3.981 -- 25 C 1.036 68 H 0.968 67 H 0.968 66 H 0.907 25 6 C 3.914 -- 26 O 1.785 24 C 1.036 27 C 0.993 26 8 O 2.097 -- 25 C 1.785 27 6 C 3.983 -- 37 C 1.393 28 C 1.375 25 C 0.993 28 6 C 3.977 -- 29 C 1.446 27 C 1.375 69 H 0.956 29 6 C 3.974 -- 28 C 1.446 30 C 1.394 70 H 0.958 30 6 C 3.880 -- 29 C 1.394 32 C 1.340 31 F 0.973 31 9 F 1.110 -- 30 C 0.973 32 6 C 3.985 -- 37 C 1.378 30 C 1.340 33 C 0.981 33 6 C 3.951 -- 34 O 1.646 35 N 1.176 32 C 0.981 34 8 O 1.978 -- 33 C 1.646 35 N 0.129 35 7 N 3.453 -- 36 C 1.273 33 C 1.176 2 Mo 0.606 34 O 0.129 1 N 0.122 36 6 C 3.963 -- 1 N 1.519 35 N 1.273 71 H 0.924 37 6 C 3.985 -- 27 C 1.393 32 C 1.378 72 H 0.762 2 Mo 0.161 38 6 C 3.990 -- 39 C 1.015 75 H 0.981 73 H 0.957 74 H 0.950 39 6 C 3.914 -- 40 O 1.805 41 C 1.017 38 C 1.015 40 8 O 2.039 -- 39 C 1.805 41 6 C 3.986 -- 51 C 1.393 42 C 1.379 39 C 1.017 42 6 C 3.981 -- 43 C 1.451 41 C 1.379 76 H 0.960 43 6 C 3.985 -- 42 C 1.451 44 C 1.397 77 H 0.962 51 C 0.101 44 6 C 3.881 -- 43 C 1.397 46 C 1.352 45 F 0.953 45 9 F 1.081 -- 44 C 0.953 46 6 C 3.984 -- 51 C 1.408 44 C 1.352 47 C 0.985 47 6 C 3.941 -- 48 O 1.603 49 N 1.255 46 C 0.985 48 8 O 1.940 -- 47 C 1.603 49 N 0.145 49 7 N 3.091 -- 50 C 1.435 47 C 1.255 48 O 0.145 11 N 0.127 50 6 C 3.966 -- 11 N 1.447 49 N 1.435 78 H 0.894 51 6 C 3.980 -- 46 C 1.408 41 C 1.393 79 H 0.962 43 C 0.101 52 6 C 3.989 -- 53 C 1.015 80 H 0.981 81 H 0.958 82 H 0.949 53 6 C 3.913 -- 54 O 1.809 52 C 1.015 55 C 1.013 54 8 O 2.043 -- 53 C 1.809 55 6 C 3.986 -- 65 C 1.391 56 C 1.383 53 C 1.013 56 6 C 3.981 -- 57 C 1.450 55 C 1.383 83 H 0.959 60 C 0.101 57 6 C 3.983 -- 56 C 1.450 58 C 1.395 84 H 0.962 65 C 0.102 58 6 C 3.873 -- 57 C 1.395 60 C 1.359 59 F 0.940 59 9 F 1.070 -- 58 C 0.940 60 6 C 3.984 -- 65 C 1.412 58 C 1.359 61 C 0.970 56 C 0.101 61 6 C 3.943 -- 62 O 1.615 63 N 1.257 60 C 0.970 62 8 O 1.933 -- 61 C 1.615 63 N 0.147 63 7 N 3.087 -- 64 C 1.360 61 C 1.257 62 O 0.147 3 N 0.129 64 6 C 3.957 -- 3 N 1.529 63 N 1.360 85 H 0.931 65 6 C 3.982 -- 60 C 1.412 55 C 1.391 86 H 0.963 57 C 0.102 66 1 H 0.986 -- 24 C 0.907 67 1 H 0.991 -- 24 C 0.968 68 1 H 0.992 -- 24 C 0.968 69 1 H 0.988 -- 28 C 0.956 70 1 H 0.987 -- 29 C 0.958 71 1 H 0.994 -- 36 C 0.924 72 1 H 0.965 -- 37 C 0.762 2 Mo 0.167 73 1 H 0.993 -- 38 C 0.957 74 1 H 0.991 -- 38 C 0.950 75 1 H 0.994 -- 38 C 0.981 76 1 H 0.991 -- 42 C 0.960 77 1 H 0.992 -- 43 C 0.962 78 1 H 0.997 -- 50 C 0.894 79 1 H 0.995 -- 51 C 0.962 80 1 H 0.993 -- 52 C 0.981 81 1 H 0.992 -- 52 C 0.958 82 1 H 0.991 -- 52 C 0.949 83 1 H 0.991 -- 56 C 0.959 84 1 H 0.992 -- 57 C 0.962 85 1 H 0.997 -- 64 C 0.931 86 1 H 0.996 -- 65 C 0.963 87 7 N 3.518 -- 88 N 1.682 2 Mo 1.655 88 7 N 3.252 -- 87 N 1.682 89 H 0.887 2 Mo 0.599 89 1 H 0.966 -- 88 N 0.887 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.145 1.105 -0.162 full: 6.789 1.209 0.633 17.602 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -163.360 29.617 97.169 178.914 68.562 66.191 q+dip: -157.630 15.305 84.934 151.466 79.523 72.696 full: -153.378 11.292 84.881 148.356 79.255 68.496 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 841.6682343 center of mass at/Å : -5.7208039 2.7777588 3.4300801 moments of inertia/u·Å² : 0.8090208E+04 0.1268620E+05 0.1681566E+05 rotational constants/cm⁻¹ : 0.2083708E-02 0.1328816E-02 0.1002496E-02 * 82 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0761077 2 42 Mo 3 7 N 2.0927447 3 7 N 4 6 C 1.4444222 4 6 C 5 6 C 1.5363317 5 6 C 6 7 N 1.4880452 6 7 N 7 6 C 1.4813931 1 7 N 8 6 C 1.4305268 7 6 C 8 6 C 1.5379913 6 7 N 9 6 C 1.4759644 9 6 C 10 6 C 1.5276106 2 42 Mo 11 7 N 2.0493343 10 6 C 11 7 N 1.4496406 8 6 C 12 1 H 1.0964854 8 6 C 13 1 H 1.0984310 7 6 C 14 1 H 1.0938758 7 6 C 15 1 H 1.0951570 10 6 C 16 1 H 1.0991954 10 6 C 17 1 H 1.0965065 9 6 C 18 1 H 1.0968367 9 6 C 19 1 H 1.0941000 4 6 C 20 1 H 1.0990854 4 6 C 21 1 H 1.0997215 5 6 C 22 1 H 1.0915830 5 6 C 23 1 H 1.0946049 25 6 C 26 8 O 1.2160562 27 6 C 28 6 C 1.3950784 28 6 C 29 6 C 1.3830439 29 6 C 30 6 C 1.3844994 30 6 C 32 6 C 1.3953319 33 6 C 34 8 O 1.2222410 2 42 Mo 35 7 N 2.1449928 (max) 33 6 C 35 7 N 1.3556643 1 7 N 36 6 C 1.2909975 35 7 N 36 6 C 1.3350269 27 6 C 37 6 C 1.3903094 32 6 C 37 6 C 1.3914548 39 6 C 40 8 O 1.2150001 41 6 C 42 6 C 1.3952953 42 6 C 43 6 C 1.3823695 43 6 C 44 6 C 1.3837575 44 6 C 46 6 C 1.3919502 47 6 C 48 8 O 1.2324567 47 6 C 49 7 N 1.3456433 11 7 N 50 6 C 1.3063884 49 7 N 50 6 C 1.3093157 41 6 C 51 6 C 1.3930039 46 6 C 51 6 C 1.3878483 53 6 C 54 8 O 1.2140792 55 6 C 56 6 C 1.3947595 56 6 C 57 6 C 1.3825143 57 6 C 58 6 C 1.3829805 58 6 C 60 6 C 1.3895790 61 6 C 62 8 O 1.2311762 61 6 C 63 7 N 1.3468818 3 7 N 64 6 C 1.2906023 63 7 N 64 6 C 1.3219253 55 6 C 65 6 C 1.3932486 60 6 C 65 6 C 1.3864331 24 6 C 66 1 H 1.0968794 24 6 C 67 1 H 1.0870648 24 6 C 68 1 H 1.0826779 28 6 C 69 1 H 1.0779227 29 6 C 70 1 H 1.0781680 36 6 C 71 1 H 1.0921330 2 42 Mo 72 1 H 1.8248619 37 6 C 72 1 H 1.1126939 38 6 C 73 1 H 1.0870498 38 6 C 74 1 H 1.0876933 38 6 C 75 1 H 1.0870301 42 6 C 76 1 H 1.0771830 43 6 C 77 1 H 1.0788285 50 6 C 78 1 H 1.0970448 51 6 C 79 1 H 1.0807417 52 6 C 80 1 H 1.0868791 52 6 C 81 1 H 1.0867741 52 6 C 82 1 H 1.0877164 56 6 C 83 1 H 1.0771712 (min) 57 6 C 84 1 H 1.0783697 64 6 C 85 1 H 1.1020034 65 6 C 86 1 H 1.0805051 2 42 Mo 87 7 N 1.7696756 87 7 N 88 7 N 1.2010650 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0902458 1.1126939 1.0771712 6 C 6 C 21 1.4097805 1.5379913 1.3823695 6 C 7 N 15 1.3781625 1.4880452 1.2906023 7 N 7 N 1 1.2010650 1.2010650 1.2010650 6 C 8 O 6 1.2218349 1.2324567 1.2140792 1 H 42 Mo 1 1.8248619 1.8248619 1.8248619 7 N 42 Mo 5 2.0265710 2.1449928 1.7696756 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -9.13 10.08 18.75 19.37 20.28 25.13 eigval : 27.85 32.30 38.81 47.22 51.74 55.47 eigval : 63.45 69.76 70.03 77.96 85.29 92.32 eigval : 96.18 97.00 98.47 104.06 108.21 112.26 eigval : 117.99 125.72 132.62 137.92 150.98 157.96 eigval : 168.95 176.46 188.12 189.98 194.65 197.92 eigval : 200.19 205.13 206.29 214.31 218.37 227.36 eigval : 231.04 239.86 248.82 258.15 263.57 265.21 eigval : 272.44 286.75 288.15 296.58 306.42 308.61 eigval : 311.29 318.22 320.78 325.87 330.25 334.95 eigval : 346.00 362.33 367.95 373.70 384.24 404.16 eigval : 411.33 419.15 424.67 427.39 445.54 453.82 eigval : 454.69 465.00 466.12 476.07 479.99 481.68 eigval : 493.45 509.12 509.63 522.73 528.56 554.12 eigval : 557.83 559.41 560.35 562.77 579.36 584.83 eigval : 589.94 596.73 619.19 621.83 632.38 641.98 eigval : 646.47 651.11 667.41 673.66 675.61 690.44 eigval : 704.51 717.58 719.70 728.63 729.70 731.80 eigval : 795.55 807.56 815.33 826.32 826.99 828.08 eigval : 830.54 833.42 840.12 854.85 860.90 887.81 eigval : 892.65 894.36 904.26 906.56 906.74 909.82 eigval : 917.76 926.80 930.59 940.72 974.21 978.03 eigval : 983.68 984.50 985.07 992.08 993.16 1000.85 eigval : 1013.11 1033.57 1040.47 1047.58 1069.70 1079.22 eigval : 1079.94 1082.85 1093.91 1097.17 1101.21 1108.22 eigval : 1111.89 1123.48 1127.01 1137.03 1146.45 1152.33 eigval : 1153.74 1154.97 1161.00 1180.97 1187.30 1193.08 eigval : 1195.23 1196.20 1205.94 1209.59 1221.09 1221.85 eigval : 1223.29 1224.48 1229.78 1232.02 1262.13 1262.94 eigval : 1268.26 1271.40 1281.58 1301.28 1304.65 1312.94 eigval : 1315.00 1320.75 1326.72 1327.59 1332.27 1352.62 eigval : 1353.11 1355.05 1357.48 1358.44 1384.89 1400.90 eigval : 1401.57 1414.69 1419.37 1420.99 1423.78 1431.20 eigval : 1435.05 1440.32 1442.03 1444.88 1448.53 1451.66 eigval : 1454.26 1456.13 1459.30 1460.11 1460.85 1466.12 eigval : 1481.54 1551.09 1566.76 1568.22 1570.46 1572.53 eigval : 1579.40 1582.68 1607.45 1608.19 1633.86 1651.49 eigval : 1657.83 1694.07 1697.62 1701.66 1826.44 2690.45 eigval : 2815.06 2876.16 2879.84 2891.15 2893.73 2905.86 eigval : 2923.54 2926.88 2928.90 2929.40 2935.00 2945.02 eigval : 2950.56 2956.58 2967.28 2988.53 3027.18 3028.80 eigval : 3036.79 3039.89 3049.35 3055.99 3058.02 3085.90 eigval : 3091.37 3093.56 3104.61 3107.80 3108.85 3117.46 eigval : 3122.08 3122.46 3239.09 reduced masses (amu) 1: 23.86 2: 20.56 3: 18.31 4: 17.08 5: 20.13 6: 13.29 7: 11.55 8: 13.74 9: 14.30 10: 14.57 11: 12.86 12: 13.90 13: 12.56 14: 13.54 15: 16.95 16: 13.69 17: 14.41 18: 14.69 19: 14.53 20: 16.85 21: 14.31 22: 14.10 23: 16.85 24: 12.45 25: 14.49 26: 14.59 27: 12.59 28: 13.95 29: 14.67 30: 14.00 31: 16.99 32: 18.38 33: 17.44 34: 12.59 35: 13.85 36: 18.46 37: 12.13 38: 16.12 39: 3.71 40: 17.73 41: 12.80 42: 13.24 43: 8.42 44: 9.90 45: 13.68 46: 17.85 47: 14.35 48: 23.87 49: 10.71 50: 15.67 51: 10.45 52: 17.74 53: 12.44 54: 18.19 55: 13.61 56: 22.60 57: 14.32 58: 14.46 59: 11.27 60: 17.81 61: 13.63 62: 13.59 63: 12.69 64: 13.12 65: 13.08 66: 13.02 67: 11.22 68: 12.88 69: 15.34 70: 16.41 71: 14.19 72: 11.11 73: 11.61 74: 11.14 75: 10.79 76: 12.67 77: 13.39 78: 11.67 79: 11.35 80: 11.24 81: 11.29 82: 11.52 83: 10.61 84: 19.81 85: 11.68 86: 15.67 87: 10.75 88: 13.42 89: 17.18 90: 11.73 91: 12.05 92: 12.29 93: 10.95 94: 12.01 95: 11.84 96: 10.89 97: 10.70 98: 10.44 99: 11.04 100: 11.22 101: 11.92 102: 11.20 103: 13.98 104: 32.82 105: 11.00 106: 11.28 107: 11.23 108: 11.93 109: 12.22 110: 12.41 111: 11.93 112: 12.00 113: 12.01 114: 12.39 115: 6.16 116: 8.58 117: 10.58 118: 5.93 119: 4.52 120: 11.39 121: 6.62 122: 4.10 123: 5.53 124: 6.13 125: 6.11 126: 8.94 127: 8.61 128: 3.39 129: 4.16 130: 3.91 131: 3.12 132: 10.21 133: 4.05 134: 7.60 135: 8.19 136: 8.32 137: 8.79 138: 6.12 139: 7.93 140: 6.47 141: 6.89 142: 6.36 143: 6.55 144: 4.91 145: 6.08 146: 7.63 147: 7.18 148: 7.95 149: 10.22 150: 11.04 151: 9.73 152: 9.42 153: 7.42 154: 7.15 155: 8.02 156: 8.91 157: 7.36 158: 8.28 159: 7.86 160: 10.06 161: 6.14 162: 4.25 163: 5.27 164: 6.42 165: 4.05 166: 4.55 167: 4.38 168: 6.11 169: 7.01 170: 7.37 171: 5.79 172: 8.28 173: 6.22 174: 5.09 175: 4.43 176: 8.92 177: 9.85 178: 4.97 179: 9.79 180: 5.73 181: 11.11 182: 10.88 183: 4.47 184: 4.44 185: 4.19 186: 2.74 187: 11.45 188: 3.94 189: 11.83 190: 11.88 191: 4.19 192: 3.27 193: 2.98 194: 3.28 195: 3.50 196: 3.35 197: 10.35 198: 10.82 199: 10.84 200: 12.19 201: 3.52 202: 11.85 203: 11.67 204: 1.91 205: 2.63 206: 2.33 207: 2.45 208: 1.96 209: 1.63 210: 1.67 211: 10.06 212: 2.05 213: 5.45 214: 9.58 215: 5.98 216: 2.15 217: 1.89 218: 11.74 219: 11.81 220: 11.79 221: 11.75 222: 11.88 223: 11.74 224: 12.31 225: 12.90 226: 12.79 227: 13.03 228: 12.82 229: 13.30 230: 13.39 231: 13.32 232: 13.33 233: 14.00 234: 1.74 235: 1.69 236: 1.76 237: 1.93 238: 1.85 239: 1.88 240: 1.47 241: 1.72 242: 1.66 243: 1.63 244: 1.68 245: 1.74 246: 1.76 247: 1.77 248: 1.79 249: 1.73 250: 1.72 251: 1.76 252: 1.81 253: 1.59 254: 1.63 255: 1.61 256: 1.77 257: 1.79 258: 1.82 259: 1.83 260: 1.83 261: 1.82 262: 1.80 263: 1.81 264: 1.89 265: 1.87 266: 1.87 267: 1.80 IR intensities (km·mol⁻¹) 1: 1.58 2: 0.55 3: 0.29 4: 0.52 5: 0.06 6: 0.20 7: 6.94 8: 2.50 9: 1.23 10: 3.67 11: 4.00 12: 2.47 13: 7.05 14: 2.66 15: 0.57 16: 5.22 17: 6.60 18: 3.45 19: 2.40 20: 0.65 21: 3.96 22: 7.07 23: 3.93 24: 1.21 25: 4.77 26: 8.33 27: 1.15 28: 2.24 29: 14.24 30: 5.90 31: 4.88 32: 4.70 33: 3.99 34: 10.43 35: 0.25 36: 5.87 37: 0.39 38: 3.11 39: 0.48 40: 6.68 41: 1.37 42: 20.10 43: 3.80 44: 10.09 45: 1.18 46: 1.81 47: 12.16 48: 14.09 49: 10.13 50: 3.14 51: 48.41 52: 2.70 53: 17.20 54: 2.14 55: 2.79 56: 6.66 57: 3.74 58: 2.78 59: 11.35 60: 7.03 61: 4.33 62: 1.22 63: 3.30 64: 4.64 65: 10.58 66: 1.40 67: 3.54 68: 8.49 69: 4.88 70: 13.43 71: 0.13 72: 11.38 73: 13.55 74: 8.01 75: 1.48 76: 15.05 77: 20.62 78: 14.88 79: 5.90 80: 17.65 81: 10.22 82: 8.15 83: 11.07 84: 27.60 85: 4.99 86: 34.54 87: 7.49 88: 7.50 89: 19.28 90: 4.18 91: 53.89 92: 82.34 93: 32.53 94: 12.75 95: 16.25 96: 3.38 97: 1.88 98: 24.85 99: 30.89 100: 4.80 101: 47.11 102: 21.50 103: 25.55 104: 4.67 105: 3.85 106: 0.78 107: 2.33 108: 8.76 109: 19.26 110: 25.10 111: 35.62 112: 7.90 113: 58.33 114: 21.73 115: 61.66 116: 35.28 117: 11.00 118: 42.99 119: 15.85 120: 25.63 121: 9.70 122: 28.38 123: 15.53 124: 33.54 125: 5.34 126: 4.65 127: 7.00 128: 1.66 129: 1.51 130: 5.12 131: 3.66 132: 33.79 133: 4.74 134: 65.39 135:113.68 136: 77.43 137: 19.65 138: 37.33 139: 13.45 140: 66.45 141: 18.70 142:224.75 143: 45.14 144:604.48 145: 8.31 146: 8.84 147: 15.25 148: 6.95 149: 6.84 150:126.24 151: 65.96 152: 88.34 153: 27.19 154: 65.80 155:147.25 156:132.84 157: 70.99 158: 40.55 159: 7.67 160: 57.39 161: 34.84 162: 12.37 163: 44.24 164: 66.43 165: 20.79 166: 75.49 167: 40.11 168: 41.72 169:127.75 170:191.88 171: 99.55 172: 50.44 173:180.88 174: 70.37 175: 9.89 176:384.48 177:435.65 178: 39.10 179:276.02 180:110.25 181: 95.94 182: 68.31 183: 28.99 184: 13.21 185: 4.12 186: 1.75 187: 3.67 188: 6.26 189: 1.33 190: 1.12 191:111.94 192:109.83 193: 52.15 194: 68.39 195: 1.80 196: 62.51 197: 10.73 198: 9.70 199: 4.91 200: 67.65 201: 66.27 202:696.71 203:732.01 204: 5.50 205: 83.15 206: 17.17 207: 43.94 208: 24.13 209: 12.74 210: 15.19 211: 21.64 212: 52.53 213: 14.27 214: 8.06 215: 12.76 216: 59.36 217: 4.53 218: 50.44 219:448.26 220: 27.80 221: 10.57 222:****** 223:131.81 224:720.10 225:****** 226:312.25 227:329.24 228:256.96 229:****** 230:427.83 231:497.78 232:458.22 233:****** 234:312.11 235:193.02 236: 97.28 237: 27.89 238: 4.53 239: 2.09 240: 49.21 241: 14.12 242: 5.89 243: 23.01 244: 23.25 245: 91.20 246: 7.69 247: 8.04 248: 1.84 249: 11.51 250: 2.05 251: 8.04 252: 2.08 253: 10.59 254: 1.33 255: 4.02 256: 21.57 257: 34.28 258: 8.70 259: 1.96 260: 11.29 261: 6.04 262: 1.34 263: 1.88 264: 5.66 265: 6.98 266: 14.83 267: 4.67 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 9.1306630620443059 ................................................... : SETUP : :.................................................: : # frequencies 261 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 9.13 -2.44237 ( 0.11%) -1.56023 ( 99.89%) -1.56121 2 10.08 -2.38354 ( 0.17%) -1.53082 ( 99.83%) -1.53223 3 18.75 -2.01607 ( 1.94%) -1.34703 ( 98.06%) -1.36001 4 19.37 -1.99695 ( 2.20%) -1.33746 ( 97.80%) -1.35199 5 20.28 -1.96961 ( 2.64%) -1.32378 ( 97.36%) -1.34082 6 25.13 -1.84280 ( 6.00%) -1.26032 ( 94.00%) -1.29527 7 27.85 -1.78197 ( 8.78%) -1.22986 ( 91.22%) -1.27836 8 32.30 -1.69433 ( 14.83%) -1.18597 ( 85.17%) -1.26138 9 38.81 -1.58585 ( 26.63%) -1.13160 ( 73.37%) -1.25257 10 47.22 -1.47002 ( 44.31%) -1.07348 ( 55.69%) -1.24918 11 51.74 -1.41610 ( 53.42%) -1.04639 ( 46.58%) -1.24390 12 55.47 -1.37508 ( 60.24%) -1.02576 ( 39.76%) -1.23620 13 63.45 -1.29605 ( 72.17%) -0.98598 ( 27.83%) -1.20975 14 69.76 -1.24036 ( 79.12%) -0.95790 ( 20.88%) -1.18137 15 70.03 -1.23804 ( 79.38%) -0.95672 ( 20.62%) -1.18002 16 77.96 -1.17518 ( 85.53%) -0.92496 ( 14.47%) -1.13897 17 85.29 -1.12263 ( 89.44%) -0.89834 ( 10.56%) -1.09893 18 92.32 -1.07642 ( 92.08%) -0.87488 ( 7.92%) -1.06045 19 96.18 -1.05258 ( 93.19%) -0.86276 ( 6.81%) -1.03966 20 97.00 -1.04762 ( 93.41%) -0.86023 ( 6.59%) -1.03526 21 98.47 -1.03885 ( 93.77%) -0.85577 ( 6.23%) -1.02744 22 104.06 -1.00677 ( 94.94%) -0.83941 ( 5.06%) -0.99830 23 108.21 -0.98412 ( 95.64%) -0.82783 ( 4.36%) -0.97730 24 112.26 -0.96286 ( 96.21%) -0.81695 ( 3.79%) -0.95734 25 117.99 -0.93410 ( 96.88%) -0.80219 ( 3.12%) -0.92998 26 125.72 -0.89756 ( 97.56%) -0.78339 ( 2.44%) -0.89478 27 132.62 -0.86693 ( 98.02%) -0.76758 ( 1.98%) -0.86496 28 137.92 -0.84450 ( 98.30%) -0.75596 ( 1.70%) -0.84300 29 150.98 -0.79301 ( 98.81%) -0.72915 ( 1.19%) -0.79225 30 157.96 -0.76747 ( 99.01%) -0.71578 ( 0.99%) -0.76696 31 168.95 -0.72961 ( 99.24%) -0.69585 ( 0.76%) -0.72935 32 176.46 -0.70527 ( 99.36%) -0.68296 ( 0.64%) -0.70513 33 188.12 -0.66972 ( 99.50%) -0.66401 ( 0.50%) -0.66969 34 189.98 -0.66429 ( 99.52%) -0.66110 ( 0.48%) -0.66428 35 194.65 -0.65090 ( 99.57%) -0.65391 ( 0.43%) -0.65091 36 197.92 -0.64172 ( 99.59%) -0.64897 ( 0.41%) -0.64175 37 200.19 -0.63547 ( 99.61%) -0.64559 ( 0.39%) -0.63551 38 205.13 -0.62212 ( 99.65%) -0.63837 ( 0.35%) -0.62218 39 206.29 -0.61904 ( 99.66%) -0.63670 ( 0.34%) -0.61910 40 214.31 -0.59829 ( 99.70%) -0.62540 ( 0.30%) -0.59837 41 218.37 -0.58811 ( 99.73%) -0.61983 ( 0.27%) -0.58820 42 227.36 -0.56639 ( 99.77%) -0.60789 ( 0.23%) -0.56649 43 231.04 -0.55779 ( 99.78%) -0.60313 ( 0.22%) -0.55789 44 239.86 -0.53784 ( 99.81%) -0.59203 ( 0.19%) -0.53794 45 248.82 -0.51846 ( 99.84%) -0.58117 ( 0.16%) -0.51856 46 258.15 -0.49918 ( 99.86%) -0.57026 ( 0.14%) -0.49928 47 263.57 -0.48838 ( 99.87%) -0.56411 ( 0.13%) -0.48847 48 265.21 -0.48516 ( 99.87%) -0.56227 ( 0.13%) -0.48525 49 272.44 -0.47127 ( 99.89%) -0.55430 ( 0.11%) -0.47137 50 286.75 -0.44515 ( 99.91%) -0.53913 ( 0.09%) -0.44524 51 288.15 -0.44269 ( 99.91%) -0.53769 ( 0.09%) -0.44277 52 296.58 -0.42818 ( 99.92%) -0.52915 ( 0.08%) -0.42826 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.389E+26 31865.417 184.451 202.649 ROT 0.100E+09 888.752 2.981 39.595 INT 0.390E+34 32754.169 187.432 242.244 TR 0.236E+29 1481.254 4.968 46.047 TOT 34235.4232 192.4003 288.2905 1206.2073 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.545576E-01 0.700974E+00 0.136976E+00 0.563998E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -161.095205209897 Eh :: ::.................................................:: :: total energy -161.659203007050 Eh :: :: zero point energy 0.646416284641 Eh :: :: G(RRHO) w/o ZPVE -0.082418487487 Eh :: :: G(RRHO) contrib. 0.563997797154 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 -161.659203007050 Eh | | TOTAL ENTHALPY -160.958229102770 Eh | | TOTAL FREE ENERGY -161.095205209897 Eh | | GRADIENT NORM 0.000794984841 Eh/α | | HOMO-LUMO GAP 1.277538256190 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:57.244 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 23.741 sec * cpu-time: 0 d, 0 h, 4 min, 37.268 sec * ratio c/w: 11.679 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.173 sec * cpu-time: 0 d, 0 h, 0 min, 2.059 sec * ratio c/w: 11.885 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.398 sec * cpu-time: 0 d, 0 h, 1 min, 28.741 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 15.929 sec * cpu-time: 0 d, 0 h, 3 min, 3.966 sec * ratio c/w: 11.549 speedup