----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:46:23.834 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 241 : : # shells 139 : : # electrons 249 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -136.3212897 -0.136321E+03 0.676E-05 0.08 0.0 T 2 -136.3212897 0.395301E-08 0.276E-04 0.08 38.4 T 3 -136.3212897 0.155751E-09 0.235E-04 0.08 45.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7551390 -20.5484 ... ... ... ... 119 2.0000 -0.4108194 -11.1790 120 2.0000 -0.4036684 -10.9844 121 2.0000 -0.3965590 -10.7909 122 2.0000 -0.3929853 -10.6937 123 2.0000 -0.3873334 -10.5399 124 1.9722 -0.3597764 -9.7900 125 0.8527 -0.3529696 -9.6048 (HOMO) 126 0.1751 -0.3500082 -9.5242 (LUMO) 127 -0.3196869 -8.6991 128 -0.3178297 -8.6486 129 -0.3154212 -8.5830 130 -0.2852302 -7.7615 ... ... ... 241 1.3099765 35.6463 ------------------------------------------------------------- HL-Gap 0.0029614 Eh 0.0806 eV Fermi-level -0.3539416 Eh -9.6312 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.002 sec ( 2.623%) Dispersion ... 0 min, 0.002 sec ( 2.036%) classical contributions ... 0 min, 0.000 sec ( 0.301%) integral evaluation ... 0 min, 0.012 sec ( 14.410%) iterations ... 0 min, 0.028 sec ( 34.810%) molecular gradient ... 0 min, 0.036 sec ( 44.741%) printout ... 0 min, 0.001 sec ( 1.034%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.458340054368 Eh :: :: total w/o Gsasa/hb -134.418917412907 Eh :: :: gradient norm 0.090606006758 Eh/a0 :: :: HOMO-LUMO gap 0.080584818895 eV :: ::.................................................:: :: SCC energy -136.321289665451 Eh :: :: -> isotropic ES 0.162841091615 Eh :: :: -> anisotropic ES 0.008145063307 Eh :: :: -> anisotropic XC 0.112316010769 Eh :: :: -> dispersion -0.136632974746 Eh :: :: -> Gsolv -0.086966321657 Eh :: :: -> Gelec -0.047543680196 Eh :: :: -> Gsasa -0.043946521333 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.854595650906 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999998636997 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 1.0016414822671812E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010145 0.010285 0.010305 0.010451 0.010639 0.010725 0.010959 0.011031 0.011145 0.011341 0.011404 Highest eigenvalues 2.069832 2.126690 2.127323 2.135887 2.209078 2.262799 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -136.3212897 -0.136321E+03 0.229E-05 0.08 0.0 T 2 -136.3212897 0.810672E-09 0.109E-04 0.08 96.9 T 3 -136.3212897 -0.552035E-09 0.619E-05 0.08 171.3 T SCC iter. ... 0 min, 0.023 sec gradient ... 0 min, 0.035 sec * total energy : -134.4583401 Eh change -0.3896503E-08 Eh gradient norm : 0.0906041 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3765719 α lambda -0.2199156E-01 maximum displ.: 0.1888067 α in ANC's #59, #60, #148, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -136.4243669 -0.136424E+03 0.381E-01 0.06 0.0 T 2 -136.3951592 0.292077E-01 0.966E-01 0.51 1.0 T 3 -136.4269852 -0.318260E-01 0.175E-01 0.12 1.0 T 4 -136.4210185 0.596672E-02 0.307E-01 0.05 1.0 T 5 -136.4261080 -0.508954E-02 0.189E-01 0.12 1.0 T 6 -136.4245058 0.160221E-02 0.208E-01 0.06 1.0 T 7 -136.4283769 -0.387110E-02 0.497E-02 0.10 1.0 T 8 -136.4285543 -0.177396E-03 0.189E-02 0.09 1.0 T 9 -136.4285611 -0.675597E-05 0.883E-03 0.09 1.2 T 10 -136.4285500 0.110861E-04 0.149E-02 0.09 1.0 T 11 -136.4285681 -0.181003E-04 0.491E-03 0.09 2.2 T 12 -136.4285700 -0.191015E-05 0.165E-03 0.09 6.4 T 13 -136.4285697 0.260221E-06 0.216E-03 0.09 4.9 T 14 -136.4285701 -0.421245E-06 0.293E-04 0.09 36.1 T 15 -136.4285701 -0.280636E-08 0.154E-04 0.09 68.8 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.036 sec * total energy : -134.4738096 Eh change -0.1546957E-01 Eh gradient norm : 0.0359059 Eh/α predicted -0.1255664E-01 ( -18.83%) displ. norm : 0.3647716 α lambda -0.7203197E-02 maximum displ.: 0.1996949 α in ANC's #59, #60, #76, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -136.4821741 -0.136482E+03 0.349E-01 0.11 0.0 T 2 -136.4733364 0.883769E-02 0.757E-01 0.16 1.0 T 3 -136.4341515 0.391849E-01 0.707E-01 0.06 1.0 T 4 -136.4806897 -0.465382E-01 0.227E-01 0.15 1.0 T 5 -136.4794636 0.122611E-02 0.218E-01 0.17 1.0 T 6 -136.4819704 -0.250676E-02 0.155E-01 0.14 1.0 T 7 -136.4830595 -0.108912E-02 0.101E-01 0.13 1.0 T 8 -136.4834550 -0.395538E-03 0.703E-02 0.12 1.0 T 9 -136.4836933 -0.238254E-03 0.461E-02 0.11 1.0 T 10 -136.4838592 -0.165909E-03 0.154E-02 0.11 1.0 T 11 -136.4838756 -0.164443E-04 0.556E-03 0.11 1.9 T 12 -136.4838757 -0.287827E-07 0.462E-03 0.11 2.3 T 13 -136.4838776 -0.192418E-05 0.149E-03 0.10 7.1 T 14 -136.4838775 0.627053E-07 0.144E-03 0.10 7.3 T 15 -136.4838777 -0.187160E-06 0.251E-04 0.10 42.3 T 16 -136.4838777 -0.371207E-08 0.144E-04 0.10 73.7 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.035 sec * total energy : -134.4774206 Eh change -0.3611015E-02 Eh gradient norm : 0.0137280 Eh/α predicted -0.4080822E-02 ( 13.01%) displ. norm : 0.2449057 α lambda -0.1330094E-02 maximum displ.: 0.1175976 α in ANC's #30, #13, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -136.4843359 -0.136484E+03 0.215E-01 0.08 0.0 T 2 -136.4672538 0.170821E-01 0.546E-01 0.38 1.0 T 3 -136.4858453 -0.185914E-01 0.855E-02 0.11 1.0 T 4 -136.4845771 0.126817E-02 0.147E-01 0.08 1.0 T 5 -136.4850593 -0.482258E-03 0.131E-01 0.13 1.0 T 6 -136.4853692 -0.309829E-03 0.835E-02 0.09 1.0 T 7 -136.4859963 -0.627171E-03 0.103E-02 0.11 1.0 T 8 -136.4859931 0.325428E-05 0.117E-02 0.11 1.0 T 9 -136.4860015 -0.843784E-05 0.377E-03 0.11 2.8 T 10 -136.4860017 -0.217958E-06 0.171E-03 0.11 6.2 T 11 -136.4860018 -0.421492E-07 0.109E-03 0.11 9.8 T 12 -136.4860017 0.135063E-06 0.140E-03 0.10 7.6 T 13 -136.4860018 -0.162846E-06 0.254E-04 0.11 41.8 T 14 -136.4860018 0.188069E-07 0.431E-04 0.11 24.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.036 sec * total energy : -134.4776103 Eh change -0.1896994E-03 Eh gradient norm : 0.0130213 Eh/α predicted -0.7056727E-03 ( 272.00%) displ. norm : 0.2288978 α lambda -0.1476060E-02 maximum displ.: 0.0976653 α in ANC's #13, #27, #10, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -136.4808555 -0.136481E+03 0.192E-01 0.10 0.0 T 2 -136.4710110 0.984456E-02 0.525E-01 0.24 1.0 T 3 -136.4773714 -0.636036E-02 0.252E-01 0.08 1.0 T 4 -136.4783098 -0.938477E-03 0.194E-01 0.16 1.0 T 5 -136.4797611 -0.145131E-02 0.136E-01 0.09 1.0 T 6 -136.4813952 -0.163410E-02 0.239E-02 0.11 1.0 T 7 -136.4813759 0.193141E-04 0.219E-02 0.12 1.0 T 8 -136.4814129 -0.369830E-04 0.992E-03 0.12 1.1 T 9 -136.4814208 -0.786504E-05 0.331E-03 0.11 3.2 T 10 -136.4814215 -0.709342E-06 0.137E-03 0.11 7.7 T 11 -136.4814215 0.886638E-08 0.102E-03 0.11 10.4 T 12 -136.4814216 -0.692122E-07 0.374E-04 0.11 28.3 T 13 -136.4814216 -0.483192E-08 0.179E-04 0.11 59.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.036 sec * total energy : -134.4784159 Eh change -0.8055639E-03 Eh gradient norm : 0.0076267 Eh/α predicted -0.7767130E-03 ( -3.58%) displ. norm : 0.1609967 α lambda -0.2822182E-03 maximum displ.: 0.0920134 α in ANC's #13, #10, #11, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -136.4813866 -0.136481E+03 0.458E-02 0.12 0.0 T 2 -136.4812445 0.142123E-03 0.887E-02 0.12 1.0 T 3 -136.4811261 0.118435E-03 0.607E-02 0.11 1.0 T 4 -136.4811900 -0.639294E-04 0.577E-02 0.13 1.0 T 5 -136.4814052 -0.215176E-03 0.204E-02 0.12 1.0 T 6 -136.4814367 -0.315005E-04 0.624E-03 0.12 1.7 T 7 -136.4814356 0.110846E-05 0.438E-03 0.12 2.4 T 8 -136.4814372 -0.161269E-05 0.224E-03 0.12 4.7 T 9 -136.4814369 0.271453E-06 0.224E-03 0.12 4.7 T 10 -136.4814374 -0.497202E-06 0.386E-04 0.12 27.4 T 11 -136.4814374 -0.119591E-07 0.124E-04 0.12 85.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.036 sec * total energy : -134.4786383 Eh change -0.2224261E-03 Eh gradient norm : 0.0037691 Eh/α predicted -0.1448469E-03 ( -34.88%) displ. norm : 0.3430803 α lambda -0.4148142E-03 maximum displ.: 0.1923422 α in ANC's #13, #11, #10, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -136.4814501 -0.136481E+03 0.627E-02 0.12 0.0 T 2 -136.4788836 0.256649E-02 0.193E-01 0.17 1.0 T 3 -136.4809067 -0.202309E-02 0.985E-02 0.11 1.0 T 4 -136.4814886 -0.581946E-03 0.459E-02 0.13 1.0 T 5 -136.4815213 -0.327208E-04 0.224E-02 0.13 1.0 T 6 -136.4815579 -0.365922E-04 0.785E-03 0.13 1.4 T 7 -136.4815582 -0.309023E-06 0.300E-03 0.13 3.5 T 8 -136.4815580 0.255213E-06 0.352E-03 0.13 3.0 T 9 -136.4815584 -0.386629E-06 0.233E-03 0.13 4.6 T 10 -136.4815587 -0.375197E-06 0.100E-03 0.13 10.6 T 11 -136.4815589 -0.118791E-06 0.158E-04 0.13 67.0 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.036 sec * total energy : -134.4789404 Eh change -0.3020339E-03 Eh gradient norm : 0.0040778 Eh/α predicted -0.2318222E-03 ( -23.25%) displ. norm : 0.3324421 α lambda -0.2745070E-03 maximum displ.: 0.1826981 α in ANC's #13, #11, #10, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -136.4812251 -0.136481E+03 0.498E-02 0.14 0.0 T 2 -136.4809887 0.236400E-03 0.829E-02 0.14 1.0 T 3 -136.4806122 0.376528E-03 0.893E-02 0.12 1.0 T 4 -136.4810900 -0.477772E-03 0.552E-02 0.15 1.0 T 5 -136.4812308 -0.140801E-03 0.221E-02 0.14 1.0 T 6 -136.4812513 -0.205416E-04 0.973E-03 0.14 1.1 T 7 -136.4812531 -0.181973E-05 0.225E-03 0.14 4.7 T 8 -136.4812533 -0.176340E-06 0.136E-03 0.14 7.8 T 9 -136.4812530 0.285384E-06 0.179E-03 0.14 5.9 T 10 -136.4812533 -0.290332E-06 0.669E-04 0.14 15.8 T 11 -136.4812534 -0.313047E-07 0.338E-04 0.14 31.4 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.037 sec * total energy : -134.4791459 Eh change -0.2055622E-03 Eh gradient norm : 0.0043788 Eh/α predicted -0.1524237E-03 ( -25.85%) displ. norm : 0.3178537 α lambda -0.2217113E-03 maximum displ.: 0.1677857 α in ANC's #13, #11, #10, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -136.4817778 -0.136482E+03 0.511E-02 0.14 0.0 T 2 -136.4817135 0.643404E-04 0.832E-02 0.15 1.0 T 3 -136.4816878 0.257002E-04 0.428E-02 0.14 1.0 T 4 -136.4811873 0.500460E-03 0.907E-02 0.16 1.0 T 5 -136.4817712 -0.583873E-03 0.253E-02 0.14 1.0 T 6 -136.4817971 -0.258306E-04 0.839E-03 0.14 1.3 T 7 -136.4817991 -0.203635E-05 0.242E-03 0.14 4.4 T 8 -136.4817992 -0.807757E-07 0.147E-03 0.14 7.2 T 9 -136.4817990 0.144089E-06 0.138E-03 0.14 7.7 T 10 -136.4817991 -0.115598E-06 0.814E-04 0.14 13.0 T 11 -136.4817992 -0.588942E-07 0.271E-04 0.14 39.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.036 sec * total energy : -134.4793065 Eh change -0.1605758E-03 Eh gradient norm : 0.0033632 Eh/α predicted -0.1220563E-03 ( -23.99%) displ. norm : 0.2658101 α lambda -0.1551169E-03 maximum displ.: 0.1247871 α in ANC's #13, #10, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -136.4817204 -0.136482E+03 0.468E-02 0.15 0.0 T 2 -136.4813629 0.357511E-03 0.995E-02 0.14 1.0 T 3 -136.4813740 -0.110875E-04 0.690E-02 0.16 1.0 T 4 -136.4815862 -0.212202E-03 0.483E-02 0.14 1.0 T 5 -136.4817278 -0.141627E-03 0.129E-02 0.15 1.0 T 6 -136.4817336 -0.579339E-05 0.469E-03 0.15 2.3 T 7 -136.4817341 -0.476874E-06 0.187E-03 0.15 5.7 T 8 -136.4817341 -0.378433E-07 0.108E-03 0.15 9.8 T 9 -136.4817341 0.582156E-08 0.647E-04 0.15 16.4 T 10 -136.4817341 0.369513E-08 0.610E-04 0.15 17.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.036 sec * total energy : -134.4794150 Eh change -0.1084544E-03 Eh gradient norm : 0.0020879 Eh/α predicted -0.8304002E-04 ( -23.43%) displ. norm : 0.1908673 α lambda -0.9750249E-04 maximum displ.: 0.0830010 α in ANC's #10, #13, #5, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -136.4815727 -0.136482E+03 0.366E-02 0.15 0.0 T 2 -136.4814923 0.803460E-04 0.443E-02 0.14 1.0 T 3 -136.4812439 0.248374E-03 0.677E-02 0.17 1.0 T 4 -136.4814933 -0.249382E-03 0.437E-02 0.15 1.0 T 5 -136.4815665 -0.731546E-04 0.136E-02 0.15 1.0 T 6 -136.4815776 -0.110919E-04 0.304E-03 0.15 3.5 T 7 -136.4815777 -0.129992E-06 0.160E-03 0.15 6.6 T 8 -136.4815777 -0.413664E-07 0.821E-04 0.15 12.9 T 9 -136.4815777 0.595955E-08 0.569E-04 0.15 18.6 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.036 sec * total energy : -134.4794852 Eh change -0.7026874E-04 Eh gradient norm : 0.0019095 Eh/α predicted -0.5052781E-04 ( -28.09%) displ. norm : 0.2519981 α lambda -0.7518849E-04 maximum displ.: 0.1055918 α in ANC's #5, #10, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -136.4803557 -0.136480E+03 0.552E-02 0.16 0.0 T 2 -136.4795277 0.827928E-03 0.101E-01 0.14 1.0 T 3 -136.4798154 -0.287616E-03 0.914E-02 0.17 1.0 T 4 -136.4803128 -0.497458E-03 0.509E-02 0.16 1.0 T 5 -136.4803277 -0.148410E-04 0.255E-02 0.16 1.0 T 6 -136.4803703 -0.426587E-04 0.887E-03 0.16 1.2 T 7 -136.4803759 -0.555661E-05 0.261E-03 0.16 4.1 T 8 -136.4803759 -0.569519E-07 0.100E-03 0.16 10.6 T 9 -136.4803759 -0.598735E-08 0.639E-04 0.16 16.6 T 10 -136.4803759 -0.979199E-08 0.363E-04 0.16 29.2 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.035 sec * total energy : -134.4795522 Eh change -0.6695723E-04 Eh gradient norm : 0.0024210 Eh/α predicted -0.3865655E-04 ( -42.27%) displ. norm : 0.0945376 α lambda -0.4507296E-04 maximum displ.: 0.0452530 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -136.4804040 -0.136480E+03 0.223E-02 0.16 0.0 T 2 -136.4803803 0.236985E-04 0.436E-02 0.16 1.0 T 3 -136.4803654 0.149222E-04 0.240E-02 0.15 1.0 T 4 -136.4803497 0.156417E-04 0.263E-02 0.16 1.0 T 5 -136.4804040 -0.543001E-04 0.724E-03 0.16 1.5 T 6 -136.4804052 -0.114808E-05 0.273E-03 0.16 3.9 T 7 -136.4804057 -0.489776E-06 0.800E-04 0.16 13.2 T 8 -136.4804057 -0.254573E-09 0.422E-04 0.16 25.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -134.4795915 Eh change -0.3929604E-04 Eh gradient norm : 0.0017366 Eh/α predicted -0.2274128E-04 ( -42.13%) displ. norm : 0.3865608 α lambda -0.1123357E-03 maximum displ.: 0.1829515 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -136.4797572 -0.136480E+03 0.785E-02 0.16 0.0 T 2 -136.4796062 0.150966E-03 0.121E-01 0.15 1.0 T 3 -136.4794200 0.186283E-03 0.717E-02 0.17 1.0 T 4 -136.4785484 0.871592E-03 0.128E-01 0.14 1.0 T 5 -136.4796378 -0.108943E-02 0.472E-02 0.17 1.0 T 6 -136.4797487 -0.110951E-03 0.177E-02 0.16 1.0 T 7 -136.4797740 -0.252700E-04 0.467E-03 0.16 2.3 T 8 -136.4797748 -0.819605E-06 0.142E-03 0.16 7.5 T 9 -136.4797749 -0.458822E-07 0.981E-04 0.16 10.8 T 10 -136.4797749 0.128275E-07 0.565E-04 0.16 18.8 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.036 sec * total energy : -134.4796935 Eh change -0.1020062E-03 Eh gradient norm : 0.0030545 Eh/α predicted -0.5989987E-04 ( -41.28%) displ. norm : 0.1812178 α lambda -0.5466452E-04 maximum displ.: 0.0872905 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -136.4799099 -0.136480E+03 0.277E-02 0.16 0.0 T 2 -136.4798849 0.250270E-04 0.308E-02 0.16 1.0 T 3 -136.4797694 0.115445E-03 0.432E-02 0.17 1.0 T 4 -136.4798416 -0.721388E-04 0.361E-02 0.15 1.0 T 5 -136.4799064 -0.648696E-04 0.832E-03 0.16 1.3 T 6 -136.4799116 -0.521638E-05 0.244E-03 0.16 4.3 T 7 -136.4799118 -0.189138E-06 0.810E-04 0.16 13.1 T 8 -136.4799118 -0.655541E-08 0.669E-04 0.16 15.9 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.035 sec * total energy : -134.4797411 Eh change -0.4765532E-04 Eh gradient norm : 0.0028047 Eh/α predicted -0.2823097E-04 ( -40.76%) displ. norm : 0.3640254 α lambda -0.1188013E-03 maximum displ.: 0.1770759 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -136.4800467 -0.136480E+03 0.575E-02 0.17 0.0 T 2 -136.4786685 0.137817E-02 0.143E-01 0.14 1.0 T 3 -136.4797440 -0.107551E-02 0.743E-02 0.18 1.0 T 4 -136.4800407 -0.296667E-03 0.466E-02 0.16 1.0 T 5 -136.4800147 0.260145E-04 0.275E-02 0.17 1.0 T 6 -136.4800816 -0.669533E-04 0.657E-03 0.16 1.6 T 7 -136.4800820 -0.406049E-06 0.227E-03 0.16 4.7 T 8 -136.4800821 -0.612683E-07 0.116E-03 0.16 9.1 T 9 -136.4800821 -0.439733E-07 0.690E-04 0.16 15.4 T 10 -136.4800821 0.410539E-07 0.696E-04 0.16 15.2 T SCC iter. ... 0 min, 0.077 sec gradient ... 0 min, 0.035 sec * total energy : -134.4798363 Eh change -0.9516915E-04 Eh gradient norm : 0.0019225 Eh/α predicted -0.6727704E-04 ( -29.31%) displ. norm : 0.5929513 α lambda -0.1009637E-03 maximum displ.: 0.2908821 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -136.4790958 -0.136479E+03 0.917E-02 0.18 0.0 T 2 -136.4759187 0.317714E-02 0.230E-01 0.14 1.0 T 3 -136.4783224 -0.240371E-02 0.115E-01 0.20 1.0 T 4 -136.4790010 -0.678616E-03 0.772E-02 0.16 1.0 T 5 -136.4790203 -0.193215E-04 0.444E-02 0.18 1.0 T 6 -136.4791676 -0.147307E-03 0.119E-02 0.17 1.0 T 7 -136.4791713 -0.369948E-05 0.392E-03 0.17 2.7 T 8 -136.4791719 -0.552991E-06 0.196E-03 0.17 5.4 T 9 -136.4791719 -0.267303E-07 0.103E-03 0.17 10.3 T 10 -136.4791719 0.369127E-07 0.875E-04 0.17 12.1 T 11 -136.4791719 -0.575986E-07 0.211E-04 0.17 50.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.035 sec * total energy : -134.4799345 Eh change -0.9816161E-04 Eh gradient norm : 0.0027753 Eh/α predicted -0.5837449E-04 ( -40.53%) displ. norm : 0.2215183 α lambda -0.5072950E-04 maximum displ.: 0.1091331 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -136.4791042 -0.136479E+03 0.354E-02 0.18 0.0 T 2 -136.4781401 0.964100E-03 0.114E-01 0.15 1.0 T 3 -136.4790710 -0.930946E-03 0.370E-02 0.18 1.0 T 4 -136.4791179 -0.468891E-04 0.273E-02 0.17 1.0 T 5 -136.4790880 0.298527E-04 0.203E-02 0.18 1.0 T 6 -136.4791310 -0.429439E-04 0.482E-03 0.17 2.2 T 7 -136.4791311 -0.102948E-06 0.155E-03 0.17 6.8 T 8 -136.4791311 -0.429831E-07 0.706E-04 0.17 15.0 T 9 -136.4791311 -0.828081E-08 0.592E-04 0.17 17.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -134.4799784 Eh change -0.4389066E-04 Eh gradient norm : 0.0023257 Eh/α predicted -0.2661327E-04 ( -39.36%) displ. norm : 0.4238108 α lambda -0.1084283E-03 maximum displ.: 0.2028263 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -136.4795150 -0.136480E+03 0.619E-02 0.18 0.0 T 2 -136.4781209 0.139412E-02 0.146E-01 0.15 1.0 T 3 -136.4791824 -0.106150E-02 0.779E-02 0.19 1.0 T 4 -136.4795108 -0.328478E-03 0.489E-02 0.17 1.0 T 5 -136.4794531 0.577432E-04 0.358E-02 0.18 1.0 T 6 -136.4795507 -0.976302E-04 0.775E-03 0.18 1.4 T 7 -136.4795514 -0.646550E-06 0.256E-03 0.18 4.1 T 8 -136.4795516 -0.178859E-06 0.120E-03 0.18 8.8 T 9 -136.4795515 0.106909E-07 0.938E-04 0.18 11.3 T 10 -136.4795515 0.413411E-08 0.610E-04 0.18 17.4 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.037 sec * total energy : -134.4800627 Eh change -0.8431462E-04 Eh gradient norm : 0.0019075 Eh/α predicted -0.6395225E-04 ( -24.15%) displ. norm : 0.6952766 α lambda -0.9009334E-04 maximum displ.: 0.3300566 α in ANC's #5, #6, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -136.4758693 -0.136476E+03 0.988E-02 0.19 0.0 T 2 -136.4696691 0.620018E-02 0.276E-01 0.13 1.0 T 3 -136.4754445 -0.577538E-02 0.111E-01 0.20 1.0 T 4 -136.4759766 -0.532128E-03 0.772E-02 0.18 1.0 T 5 -136.4756815 0.295074E-03 0.587E-02 0.20 1.0 T 6 -136.4760049 -0.323334E-03 0.157E-02 0.18 1.0 T 7 -136.4760100 -0.510785E-05 0.751E-03 0.18 1.4 T 8 -136.4760126 -0.264498E-05 0.301E-03 0.18 3.5 T 9 -136.4760131 -0.454181E-06 0.194E-03 0.18 5.5 T 10 -136.4760130 0.738534E-07 0.150E-03 0.18 7.1 T 11 -136.4760132 -0.211972E-06 0.323E-04 0.18 32.8 T 12 -136.4760132 -0.424578E-08 0.145E-04 0.18 73.1 T SCC iter. ... 0 min, 0.090 sec gradient ... 0 min, 0.037 sec * total energy : -134.4801420 Eh change -0.7931176E-04 Eh gradient norm : 0.0043547 Eh/α predicted -0.5472647E-04 ( -31.00%) displ. norm : 0.1907009 α lambda -0.5055388E-04 maximum displ.: 0.0832710 α in ANC's #6, #5, #3, ... * RMSD in coord.: 0.4573558 α energy gain -0.2180194E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0035330096164568E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010179 0.010367 0.010473 0.010627 0.010816 0.010998 0.011263 0.011401 0.011507 0.011660 0.011868 Highest eigenvalues 2.162748 2.166132 2.246928 2.249047 2.295574 2.390867 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -136.4780028 -0.136478E+03 0.280E-02 0.18 0.0 T 2 -136.4779829 0.199087E-04 0.321E-02 0.18 1.0 T 3 -136.4779395 0.434118E-04 0.314E-02 0.19 1.0 T 4 -136.4779373 0.224045E-05 0.329E-02 0.17 1.0 T 5 -136.4780028 -0.654955E-04 0.118E-02 0.18 1.0 T 6 -136.4780075 -0.477097E-05 0.388E-03 0.18 2.7 T 7 -136.4780081 -0.561263E-06 0.152E-03 0.18 7.0 T 8 -136.4780082 -0.988082E-07 0.676E-04 0.18 15.7 T 9 -136.4780082 0.108315E-09 0.517E-04 0.18 20.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.037 sec * total energy : -134.4801792 Eh change -0.3719415E-04 Eh gradient norm : 0.0021297 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0358794 α lambda -0.2462583E-04 maximum displ.: 0.0191697 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -136.4785139 -0.136479E+03 0.139E-02 0.18 0.0 T 2 -136.4785087 0.520354E-05 0.330E-02 0.18 1.0 T 3 -136.4785120 -0.332047E-05 0.662E-03 0.18 1.6 T 4 -136.4784988 0.131741E-04 0.143E-02 0.18 1.0 T 5 -136.4785142 -0.153892E-04 0.312E-03 0.18 3.4 T 6 -136.4785145 -0.273231E-06 0.115E-03 0.18 9.3 T 7 -136.4785146 -0.529568E-07 0.463E-04 0.18 22.9 T 8 -136.4785146 0.179611E-08 0.288E-04 0.18 36.7 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.036 sec * total energy : -134.4802000 Eh change -0.2079811E-04 Eh gradient norm : 0.0010812 Eh/α predicted -0.1252868E-04 ( -39.76%) displ. norm : 0.1737125 α lambda -0.5328495E-04 maximum displ.: 0.0953206 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -136.4794294 -0.136479E+03 0.454E-02 0.18 0.0 T 2 -136.4792600 0.169332E-03 0.952E-02 0.17 1.0 T 3 -136.4792745 -0.144283E-04 0.478E-02 0.19 1.0 T 4 -136.4793473 -0.728782E-04 0.382E-02 0.17 1.0 T 5 -136.4794177 -0.703610E-04 0.177E-02 0.19 1.0 T 6 -136.4794384 -0.206839E-04 0.366E-03 0.18 2.9 T 7 -136.4794385 -0.116513E-06 0.168E-03 0.18 6.3 T 8 -136.4794385 0.358465E-07 0.131E-03 0.18 8.1 T 9 -136.4794385 -0.547185E-07 0.554E-04 0.18 19.1 T 10 -136.4794385 -0.171850E-07 0.253E-04 0.18 42.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.036 sec * total energy : -134.4802304 Eh change -0.3041886E-04 Eh gradient norm : 0.0031156 Eh/α predicted -0.2700037E-04 ( -11.24%) displ. norm : 0.0837548 α lambda -0.4484522E-04 maximum displ.: 0.0447308 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -136.4792318 -0.136479E+03 0.384E-02 0.18 0.0 T 2 -136.4792144 0.174119E-04 0.794E-02 0.18 1.0 T 3 -136.4792373 -0.228867E-04 0.149E-02 0.18 1.0 T 4 -136.4792284 0.885636E-05 0.217E-02 0.18 1.0 T 5 -136.4791962 0.322039E-04 0.223E-02 0.17 1.0 T 6 -136.4792380 -0.417449E-04 0.204E-03 0.18 5.2 T 7 -136.4792381 -0.161775E-06 0.106E-03 0.18 10.0 T 8 -136.4792381 0.195604E-07 0.869E-04 0.18 12.2 T 9 -136.4792382 -0.483762E-07 0.339E-04 0.18 31.3 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.036 sec * total energy : -134.4802349 Eh change -0.4468009E-05 Eh gradient norm : 0.0033381 Eh/α predicted -0.2258164E-04 ( 405.41%) displ. norm : 0.0271628 α lambda -0.4164298E-04 maximum displ.: 0.0095305 α in ANC's #35, #21, #4, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -136.4789450 -0.136479E+03 0.192E-02 0.18 0.0 T 2 -136.4789244 0.205970E-04 0.360E-02 0.18 1.0 T 3 -136.4789191 0.526394E-05 0.191E-02 0.18 1.0 T 4 -136.4789253 -0.611121E-05 0.185E-02 0.18 1.0 T 5 -136.4789469 -0.216456E-04 0.811E-03 0.18 1.3 T 6 -136.4789471 -0.212543E-06 0.149E-03 0.18 7.1 T 7 -136.4789472 -0.111466E-06 0.747E-04 0.18 14.2 T 8 -136.4789472 -0.596910E-08 0.405E-04 0.18 26.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.035 sec * total energy : -134.4802642 Eh change -0.2937602E-04 Eh gradient norm : 0.0015730 Eh/α predicted -0.2083866E-04 ( -29.06%) displ. norm : 0.1082301 α lambda -0.3011964E-04 maximum displ.: 0.0634353 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -136.4783538 -0.136478E+03 0.228E-02 0.18 0.0 T 2 -136.4783467 0.715404E-05 0.325E-02 0.18 1.0 T 3 -136.4783408 0.585234E-05 0.198E-02 0.18 1.0 T 4 -136.4782582 0.826106E-04 0.358E-02 0.17 1.0 T 5 -136.4783336 -0.753930E-04 0.167E-02 0.18 1.0 T 6 -136.4783553 -0.217343E-04 0.294E-03 0.18 3.6 T 7 -136.4783559 -0.557437E-06 0.113E-03 0.18 9.4 T 8 -136.4783560 -0.689626E-07 0.703E-04 0.18 15.1 T 9 -136.4783560 -0.217312E-09 0.348E-04 0.18 30.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.037 sec * total energy : -134.4802924 Eh change -0.2811370E-04 Eh gradient norm : 0.0012817 Eh/α predicted -0.1513858E-04 ( -46.15%) displ. norm : 0.1412385 α lambda -0.1988017E-04 maximum displ.: 0.0834629 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -136.4784084 -0.136478E+03 0.198E-02 0.18 0.0 T 2 -136.4783350 0.733931E-04 0.378E-02 0.17 1.0 T 3 -136.4783603 -0.252761E-04 0.275E-02 0.18 1.0 T 4 -136.4783977 -0.373739E-04 0.194E-02 0.17 1.0 T 5 -136.4783958 0.182677E-05 0.114E-02 0.18 1.0 T 6 -136.4784111 -0.152452E-04 0.189E-03 0.18 5.6 T 7 -136.4784111 -0.301885E-07 0.618E-04 0.18 17.1 T 8 -136.4784111 -0.208976E-08 0.372E-04 0.18 28.5 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.037 sec * total energy : -134.4803180 Eh change -0.2563801E-04 Eh gradient norm : 0.0013304 Eh/α predicted -0.1002916E-04 ( -60.88%) displ. norm : 0.2540596 α lambda -0.3125503E-04 maximum displ.: 0.1494841 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -136.4788261 -0.136479E+03 0.345E-02 0.18 0.0 T 2 -136.4780243 0.801762E-03 0.975E-02 0.16 1.0 T 3 -136.4787666 -0.742300E-03 0.455E-02 0.18 1.0 T 4 -136.4788406 -0.740177E-04 0.232E-02 0.17 1.0 T 5 -136.4787872 0.534561E-04 0.222E-02 0.18 1.0 T 6 -136.4788442 -0.570933E-04 0.294E-03 0.18 3.6 T 7 -136.4788444 -0.204228E-06 0.117E-03 0.18 9.0 T 8 -136.4788445 -0.387279E-07 0.681E-04 0.18 15.6 T 9 -136.4788445 -0.221664E-08 0.413E-04 0.18 25.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.036 sec * total energy : -134.4803531 Eh change -0.3513455E-04 Eh gradient norm : 0.0007343 Eh/α predicted -0.1607995E-04 ( -54.23%) displ. norm : 0.2350091 α lambda -0.1905429E-04 maximum displ.: 0.1392718 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -136.4790206 -0.136479E+03 0.287E-02 0.18 0.0 T 2 -136.4786334 0.387237E-03 0.725E-02 0.16 1.0 T 3 -136.4789430 -0.309690E-03 0.415E-02 0.18 1.0 T 4 -136.4790193 -0.762775E-04 0.211E-02 0.17 1.0 T 5 -136.4789938 0.254936E-04 0.182E-02 0.18 1.0 T 6 -136.4790302 -0.363224E-04 0.289E-03 0.18 3.7 T 7 -136.4790306 -0.400832E-06 0.838E-04 0.18 12.7 T 8 -136.4790306 -0.429662E-08 0.532E-04 0.18 19.9 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.037 sec * total energy : -134.4803730 Eh change -0.1987487E-04 Eh gradient norm : 0.0007863 Eh/α predicted -0.9761718E-05 ( -50.88%) displ. norm : 0.1697066 α lambda -0.1170709E-04 maximum displ.: 0.0999778 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -136.4793786 -0.136479E+03 0.166E-02 0.18 0.0 T 2 -136.4790691 0.309520E-03 0.562E-02 0.16 1.0 T 3 -136.4793853 -0.316168E-03 0.149E-02 0.18 1.0 T 4 -136.4793857 -0.391798E-06 0.101E-02 0.18 1.0 T 5 -136.4793752 0.104963E-04 0.117E-02 0.18 1.0 T 6 -136.4793856 -0.104047E-04 0.247E-03 0.18 4.3 T 7 -136.4793860 -0.398099E-06 0.698E-04 0.18 15.2 T 8 -136.4793860 -0.665190E-08 0.407E-04 0.18 26.1 T SCC iter. ... 0 min, 0.061 sec gradient ... 0 min, 0.035 sec * total energy : -134.4803865 Eh change -0.1349958E-04 Eh gradient norm : 0.0007053 Eh/α predicted -0.5929393E-05 ( -56.08%) displ. norm : 0.2090478 α lambda -0.1490646E-04 maximum displ.: 0.1187571 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -136.4795381 -0.136480E+03 0.194E-02 0.18 0.0 T 2 -136.4790682 0.469893E-03 0.696E-02 0.16 1.0 T 3 -136.4795477 -0.479537E-03 0.188E-02 0.18 1.0 T 4 -136.4795489 -0.120120E-05 0.108E-02 0.18 1.0 T 5 -136.4795412 0.775497E-05 0.103E-02 0.18 1.0 T 6 -136.4795497 -0.848049E-05 0.266E-03 0.18 4.0 T 7 -136.4795498 -0.912038E-07 0.931E-04 0.18 11.4 T 8 -136.4795498 -0.721204E-08 0.483E-04 0.18 22.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.036 sec * total energy : -134.4804050 Eh change -0.1849655E-04 Eh gradient norm : 0.0006795 Eh/α predicted -0.7598380E-05 ( -58.92%) displ. norm : 0.3624846 α lambda -0.2602807E-04 maximum displ.: 0.1949271 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -136.4791802 -0.136479E+03 0.365E-02 0.19 0.0 T 2 -136.4780580 0.112218E-02 0.109E-01 0.15 1.0 T 3 -136.4791477 -0.108971E-02 0.461E-02 0.19 1.0 T 4 -136.4792046 -0.568787E-04 0.207E-02 0.18 1.0 T 5 -136.4791792 0.253398E-04 0.190E-02 0.18 1.0 T 6 -136.4792084 -0.291137E-04 0.431E-03 0.18 2.5 T 7 -136.4792086 -0.260317E-06 0.153E-03 0.18 6.9 T 8 -136.4792086 -0.566698E-08 0.850E-04 0.18 12.5 T 9 -136.4792086 -0.552868E-08 0.572E-04 0.18 18.5 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.036 sec * total energy : -134.4804337 Eh change -0.2870607E-04 Eh gradient norm : 0.0009735 Eh/α predicted -0.1377748E-04 ( -52.00%) displ. norm : 0.3070558 α lambda -0.2285611E-04 maximum displ.: 0.1443098 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -136.4789483 -0.136479E+03 0.412E-02 0.19 0.0 T 2 -136.4773713 0.157707E-02 0.135E-01 0.15 1.0 T 3 -136.4789016 -0.153033E-02 0.522E-02 0.19 1.0 T 4 -136.4789821 -0.805252E-04 0.232E-02 0.18 1.0 T 5 -136.4789346 0.474640E-04 0.254E-02 0.19 1.0 T 6 -136.4789888 -0.541331E-04 0.635E-03 0.18 1.7 T 7 -136.4789893 -0.478719E-06 0.205E-03 0.18 5.2 T 8 -136.4789893 -0.620031E-07 0.675E-04 0.18 15.7 T 9 -136.4789893 0.248957E-08 0.578E-04 0.18 18.3 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.035 sec * total energy : -134.4804603 Eh change -0.2662110E-04 Eh gradient norm : 0.0009459 Eh/α predicted -0.1191003E-04 ( -55.26%) displ. norm : 0.3750907 α lambda -0.3128073E-04 maximum displ.: 0.1613289 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -136.4783279 -0.136478E+03 0.577E-02 0.20 0.0 T 2 -136.4771175 0.121039E-02 0.126E-01 0.16 1.0 T 3 -136.4778947 -0.777154E-03 0.888E-02 0.21 1.0 T 4 -136.4783553 -0.460576E-03 0.344E-02 0.19 1.0 T 5 -136.4782937 0.615856E-04 0.300E-02 0.20 1.0 T 6 -136.4783685 -0.748614E-04 0.616E-03 0.19 1.7 T 7 -136.4783690 -0.436667E-06 0.272E-03 0.19 3.9 T 8 -136.4783690 -0.547882E-07 0.107E-03 0.19 9.9 T 9 -136.4783690 -0.828851E-08 0.789E-04 0.19 13.4 T 10 -136.4783690 0.229755E-08 0.460E-04 0.19 23.0 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.036 sec * total energy : -134.4804964 Eh change -0.3608097E-04 Eh gradient norm : 0.0009914 Eh/α predicted -0.1662009E-04 ( -53.94%) displ. norm : 0.4135191 α lambda -0.3768853E-04 maximum displ.: 0.1808980 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -136.4771284 -0.136477E+03 0.737E-02 0.21 0.0 T 2 -136.4753266 0.180177E-02 0.160E-01 0.17 1.0 T 3 -136.4764788 -0.115220E-02 0.109E-01 0.23 1.0 T 4 -136.4771725 -0.693662E-03 0.433E-02 0.20 1.0 T 5 -136.4770387 0.133792E-03 0.432E-02 0.21 1.0 T 6 -136.4771884 -0.149766E-03 0.997E-03 0.20 1.1 T 7 -136.4771906 -0.211536E-05 0.316E-03 0.20 3.4 T 8 -136.4771907 -0.106571E-06 0.121E-03 0.20 8.8 T 9 -136.4771906 0.214366E-07 0.966E-04 0.20 11.0 T 10 -136.4771907 -0.333772E-07 0.359E-04 0.20 29.5 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.036 sec * total energy : -134.4805390 Eh change -0.4261940E-04 Eh gradient norm : 0.0012087 Eh/α predicted -0.2028091E-04 ( -52.41%) displ. norm : 0.3574924 α lambda -0.3678850E-04 maximum displ.: 0.1566922 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -136.4768336 -0.136477E+03 0.682E-02 0.21 0.0 T 2 -136.4760413 0.792263E-03 0.119E-01 0.18 1.0 T 3 -136.4762471 -0.205795E-03 0.935E-02 0.24 1.0 T 4 -136.4768240 -0.576892E-03 0.473E-02 0.20 1.0 T 5 -136.4767977 0.263234E-04 0.308E-02 0.22 1.0 T 6 -136.4768685 -0.708698E-04 0.764E-03 0.21 1.4 T 7 -136.4768703 -0.173746E-05 0.272E-03 0.21 3.9 T 8 -136.4768704 -0.866648E-07 0.130E-03 0.21 8.2 T 9 -136.4768703 0.468704E-07 0.109E-03 0.21 9.7 T 10 -136.4768704 -0.664832E-07 0.328E-04 0.21 32.3 T 11 -136.4768704 -0.371000E-08 0.121E-04 0.21 87.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.036 sec * total energy : -134.4805798 Eh change -0.4079393E-04 Eh gradient norm : 0.0011179 Eh/α predicted -0.1943950E-04 ( -52.35%) displ. norm : 0.3974389 α lambda -0.3544493E-04 maximum displ.: 0.1812126 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -136.4750548 -0.136475E+03 0.659E-02 0.22 0.0 T 2 -136.4748184 0.236438E-03 0.992E-02 0.20 1.0 T 3 -136.4747711 0.472872E-04 0.645E-02 0.23 1.0 T 4 -136.4747632 0.794190E-05 0.724E-02 0.20 1.0 T 5 -136.4749889 -0.225739E-03 0.291E-02 0.22 1.0 T 6 -136.4750718 -0.828888E-04 0.849E-03 0.21 1.2 T 7 -136.4750735 -0.171991E-05 0.339E-03 0.21 3.1 T 8 -136.4750738 -0.293622E-06 0.130E-03 0.21 8.2 T 9 -136.4750738 0.173184E-07 0.108E-03 0.21 9.8 T 10 -136.4750739 -0.513242E-07 0.481E-04 0.21 22.0 T 11 -136.4750739 -0.187765E-07 0.113E-04 0.21 93.8 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.036 sec * total energy : -134.4806152 Eh change -0.3532618E-04 Eh gradient norm : 0.0026334 Eh/α predicted -0.1896906E-04 ( -46.30%) displ. norm : 0.1832821 α lambda -0.4955754E-04 maximum displ.: 0.0808705 α in ANC's #6, #7, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -136.4765378 -0.136477E+03 0.377E-02 0.21 0.0 T 2 -136.4765157 0.221242E-04 0.645E-02 0.21 1.0 T 3 -136.4765297 -0.140436E-04 0.231E-02 0.22 1.0 T 4 -136.4763204 0.209290E-03 0.559E-02 0.20 1.0 T 5 -136.4765052 -0.184759E-03 0.221E-02 0.22 1.0 T 6 -136.4765414 -0.361571E-04 0.471E-03 0.21 2.2 T 7 -136.4765420 -0.654330E-06 0.128E-03 0.21 8.3 T 8 -136.4765419 0.907139E-07 0.136E-03 0.21 7.8 T 9 -136.4765421 -0.184307E-06 0.349E-04 0.21 30.3 T 10 -136.4765421 -0.100991E-08 0.160E-04 0.21 66.3 T SCC iter. ... 0 min, 0.073 sec gradient ... 0 min, 0.036 sec * total energy : -134.4806481 Eh change -0.3299241E-04 Eh gradient norm : 0.0014719 Eh/α predicted -0.2561588E-04 ( -22.36%) displ. norm : 0.3369900 α lambda -0.3456670E-04 maximum displ.: 0.1570556 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -136.4763270 -0.136476E+03 0.537E-02 0.21 0.0 T 2 -136.4762997 0.272663E-04 0.883E-02 0.21 1.0 T 3 -136.4763208 -0.210954E-04 0.316E-02 0.22 1.0 T 4 -136.4760092 0.311573E-03 0.709E-02 0.20 1.0 T 5 -136.4762281 -0.218904E-03 0.346E-02 0.22 1.0 T 6 -136.4763310 -0.102857E-03 0.775E-03 0.21 1.4 T 7 -136.4763339 -0.294559E-05 0.150E-03 0.21 7.1 T 8 -136.4763340 -0.282897E-07 0.130E-03 0.21 8.2 T 9 -136.4763340 -0.628299E-07 0.607E-04 0.21 17.5 T 10 -136.4763341 -0.209896E-07 0.113E-04 0.21 94.1 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.037 sec * total energy : -134.4806829 Eh change -0.3476676E-04 Eh gradient norm : 0.0014440 Eh/α predicted -0.1815826E-04 ( -47.77%) displ. norm : 0.2415448 α lambda -0.2552824E-04 maximum displ.: 0.1176671 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -136.4765307 -0.136477E+03 0.375E-02 0.21 0.0 T 2 -136.4764782 0.524532E-04 0.730E-02 0.22 1.0 T 3 -136.4765054 -0.271808E-04 0.268E-02 0.21 1.0 T 4 -136.4762998 0.205595E-03 0.550E-02 0.23 1.0 T 5 -136.4765338 -0.233976E-03 0.118E-02 0.21 1.0 T 6 -136.4765347 -0.952042E-06 0.392E-03 0.21 2.7 T 7 -136.4765349 -0.200060E-06 0.187E-03 0.21 5.7 T 8 -136.4765352 -0.241595E-06 0.109E-03 0.21 9.7 T 9 -136.4765353 -0.118701E-06 0.365E-04 0.21 29.0 T 10 -136.4765353 -0.839023E-08 0.165E-04 0.21 64.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.035 sec * total energy : -134.4807100 Eh change -0.2707545E-04 Eh gradient norm : 0.0011448 Eh/α predicted -0.1309669E-04 ( -51.63%) displ. norm : 0.2246165 α lambda -0.2252822E-04 maximum displ.: 0.1149030 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -136.4769107 -0.136477E+03 0.290E-02 0.21 0.0 T 2 -136.4768852 0.254421E-04 0.376E-02 0.22 1.0 T 3 -136.4768578 0.274509E-04 0.324E-02 0.20 1.0 T 4 -136.4767462 0.111555E-03 0.453E-02 0.22 1.0 T 5 -136.4769121 -0.165912E-03 0.102E-02 0.21 1.0 T 6 -136.4769126 -0.487057E-06 0.358E-03 0.21 3.0 T 7 -136.4769129 -0.303149E-06 0.130E-03 0.21 8.2 T 8 -136.4769130 -0.126248E-06 0.682E-04 0.21 15.5 T 9 -136.4769131 -0.125192E-07 0.336E-04 0.21 31.6 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.037 sec * total energy : -134.4807333 Eh change -0.2332218E-04 Eh gradient norm : 0.0009920 Eh/α predicted -0.1151824E-04 ( -50.61%) displ. norm : 0.2017538 α lambda -0.1565297E-04 maximum displ.: 0.1115862 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -136.4769273 -0.136477E+03 0.279E-02 0.21 0.0 T 2 -136.4769249 0.241412E-05 0.348E-02 0.21 1.0 T 3 -136.4769278 -0.287378E-05 0.175E-02 0.21 1.0 T 4 -136.4769128 0.149641E-04 0.144E-02 0.21 1.0 T 5 -136.4769200 -0.713674E-05 0.103E-02 0.21 1.0 T 6 -136.4769286 -0.860244E-05 0.252E-03 0.21 4.2 T 7 -136.4769287 -0.163447E-06 0.659E-04 0.21 16.1 T 8 -136.4769287 0.132530E-09 0.911E-04 0.21 11.6 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.037 sec * total energy : -134.4807516 Eh change -0.1831920E-04 Eh gradient norm : 0.0009608 Eh/α predicted -0.7969209E-05 ( -56.50%) displ. norm : 0.2256280 α lambda -0.1750729E-04 maximum displ.: 0.1298758 α in ANC's #1, #4, #6, ... * RMSD in coord.: 0.4535173 α energy gain -0.6096360E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0044378090832426E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010183 0.010387 0.010534 0.010668 0.010987 0.011057 0.011361 0.011467 0.011628 0.011708 0.011925 Highest eigenvalues 2.162341 2.169528 2.246295 2.250744 2.292931 2.388593 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -136.4769855 -0.136477E+03 0.383E-02 0.22 0.0 T 2 -136.4768888 0.967266E-04 0.680E-02 0.20 1.0 T 3 -136.4769128 -0.240085E-04 0.354E-02 0.22 1.0 T 4 -136.4768636 0.492165E-04 0.451E-02 0.20 1.0 T 5 -136.4769434 -0.797473E-04 0.245E-02 0.22 1.0 T 6 -136.4769896 -0.462760E-04 0.550E-03 0.21 1.9 T 7 -136.4769916 -0.200169E-05 0.155E-03 0.21 6.8 T 8 -136.4769917 -0.381725E-07 0.611E-04 0.21 17.4 T 9 -136.4769917 -0.210861E-09 0.356E-04 0.21 29.8 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.036 sec * total energy : -134.4807733 Eh change -0.2165035E-04 Eh gradient norm : 0.0008280 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0303545 α lambda -0.6556362E-05 maximum displ.: 0.0130872 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -136.4774500 -0.136477E+03 0.627E-03 0.21 0.0 T 2 -136.4774467 0.338846E-05 0.823E-03 0.21 1.3 T 3 -136.4774452 0.145891E-05 0.850E-03 0.22 1.2 T 4 -136.4774494 -0.422901E-05 0.760E-03 0.21 1.4 T 5 -136.4774492 0.268236E-06 0.335E-03 0.21 3.2 T 6 -136.4774503 -0.112035E-05 0.852E-04 0.21 12.4 T 7 -136.4774503 -0.210409E-08 0.282E-04 0.21 37.6 T 8 -136.4774503 -0.106746E-08 0.224E-04 0.21 47.4 T SCC iter. ... 0 min, 0.065 sec gradient ... 0 min, 0.036 sec * total energy : -134.4807811 Eh change -0.7862649E-05 Eh gradient norm : 0.0004632 Eh/α predicted -0.3288864E-05 ( -58.17%) displ. norm : 0.1052688 α lambda -0.1581850E-04 maximum displ.: 0.0456377 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -136.4777435 -0.136478E+03 0.274E-02 0.22 0.0 T 2 -136.4776619 0.815808E-04 0.559E-02 0.21 1.0 T 3 -136.4777017 -0.397735E-04 0.270E-02 0.22 1.0 T 4 -136.4777084 -0.673048E-05 0.265E-02 0.21 1.0 T 5 -136.4777324 -0.239600E-04 0.173E-02 0.22 1.0 T 6 -136.4777480 -0.155882E-04 0.384E-03 0.22 2.8 T 7 -136.4777483 -0.341132E-06 0.130E-03 0.22 8.2 T 8 -136.4777483 0.250963E-07 0.106E-03 0.22 10.0 T 9 -136.4777483 -0.318500E-07 0.317E-04 0.22 33.4 T 10 -136.4777483 -0.784743E-08 0.259E-04 0.22 40.9 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.036 sec * total energy : -134.4807916 Eh change -0.1041145E-04 Eh gradient norm : 0.0013097 Eh/α predicted -0.7949852E-05 ( -23.64%) displ. norm : 0.1213989 α lambda -0.1898637E-04 maximum displ.: 0.0562389 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -136.4771471 -0.136477E+03 0.344E-02 0.22 0.0 T 2 -136.4771074 0.396681E-04 0.420E-02 0.21 1.0 T 3 -136.4770612 0.462449E-04 0.386E-02 0.23 1.0 T 4 -136.4770520 0.916107E-05 0.407E-02 0.21 1.0 T 5 -136.4771363 -0.842929E-04 0.208E-02 0.22 1.0 T 6 -136.4771526 -0.162753E-04 0.319E-03 0.22 3.3 T 7 -136.4771530 -0.417608E-06 0.182E-03 0.22 5.8 T 8 -136.4771528 0.177363E-06 0.182E-03 0.22 5.8 T 9 -136.4771531 -0.255906E-06 0.503E-04 0.22 21.1 T 10 -136.4771531 -0.577330E-08 0.217E-04 0.22 48.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.037 sec * total energy : -134.4807800 Eh change 0.1159697E-04 Eh gradient norm : 0.0024423 Eh/α predicted -0.9556829E-05 (-182.41%) displ. norm : 0.0347145 α lambda -0.2704889E-04 maximum displ.: 0.0123036 α in ANC's #7, #13, #1, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -136.4770791 -0.136477E+03 0.143E-02 0.22 0.0 T 2 -136.4770551 0.239670E-04 0.240E-02 0.22 1.0 T 3 -136.4770625 -0.737468E-05 0.165E-02 0.21 1.0 T 4 -136.4770716 -0.906331E-05 0.143E-02 0.22 1.0 T 5 -136.4770781 -0.647376E-05 0.862E-03 0.22 1.2 T 6 -136.4770808 -0.271945E-05 0.123E-03 0.22 8.6 T 7 -136.4770807 0.404107E-07 0.101E-03 0.22 10.5 T 8 -136.4770808 -0.912417E-07 0.363E-04 0.22 29.2 T 9 -136.4770808 -0.448804E-08 0.103E-04 0.22 102.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.036 sec * total energy : -134.4807989 Eh change -0.1895741E-04 Eh gradient norm : 0.0010747 Eh/α predicted -0.1354125E-04 ( -28.57%) displ. norm : 0.0374314 α lambda -0.1093166E-04 maximum displ.: 0.0116187 α in ANC's #24, #16, #13, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -136.4770566 -0.136477E+03 0.164E-02 0.22 0.0 T 2 -136.4770265 0.301151E-04 0.361E-02 0.22 1.0 T 3 -136.4770499 -0.233933E-04 0.127E-02 0.22 1.0 T 4 -136.4770299 0.199503E-04 0.208E-02 0.22 1.0 T 5 -136.4770556 -0.257442E-04 0.844E-03 0.22 1.3 T 6 -136.4770587 -0.303321E-05 0.194E-03 0.22 5.5 T 7 -136.4770587 -0.658241E-07 0.101E-03 0.22 10.5 T 8 -136.4770588 -0.538637E-07 0.672E-04 0.22 15.8 T 9 -136.4770588 -0.847069E-08 0.178E-04 0.22 59.6 T SCC iter. ... 0 min, 0.068 sec gradient ... 0 min, 0.039 sec * total energy : -134.4808061 Eh change -0.7226520E-05 Eh gradient norm : 0.0006180 Eh/α predicted -0.5474092E-05 ( -24.25%) displ. norm : 0.0370002 α lambda -0.3526260E-05 maximum displ.: 0.0224200 α in ANC's #1, #4, #7, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -136.4770546 -0.136477E+03 0.678E-03 0.22 0.0 T 2 -136.4770507 0.389060E-05 0.964E-03 0.22 1.1 T 3 -136.4770496 0.111629E-05 0.871E-03 0.22 1.2 T 4 -136.4770525 -0.296008E-05 0.679E-03 0.22 1.6 T 5 -136.4770546 -0.202450E-05 0.235E-03 0.22 4.5 T 6 -136.4770548 -0.221358E-06 0.334E-04 0.22 31.7 T 7 -136.4770548 -0.223648E-08 0.258E-04 0.22 41.1 T SCC iter. ... 0 min, 0.059 sec gradient ... 0 min, 0.038 sec * total energy : -134.4808110 Eh change -0.4863534E-05 Eh gradient norm : 0.0004245 Eh/α predicted -0.1764485E-05 ( -63.72%) displ. norm : 0.1172074 α lambda -0.1013282E-04 maximum displ.: 0.0683682 α in ANC's #1, #4, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 49 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0224709 Eh -14.1007 kcal/mol total RMSD : 0.8425235 a0 0.4458 Å total power (kW/mol): -1.2040299 (step) -9.2981 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 6.345 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.259 sec ( 4.074%) ANC generation ... 0 min, 0.016 sec ( 0.258%) coordinate transformation ... 0 min, 0.003 sec ( 0.050%) single point calculation ... 0 min, 6.026 sec ( 94.974%) optimization log ... 0 min, 0.021 sec ( 0.334%) hessian update ... 0 min, 0.002 sec ( 0.039%) rational function ... 0 min, 0.012 sec ( 0.189%) ================ final structure: ================ 89 xtb: 6.5.1 (b24c23e) N -3.26392785763944 1.98648897858042 4.19058357343860 Mo -4.34975870686637 3.32767896671990 5.09323000631356 N -5.82023688044143 2.44561647998668 5.96553414197095 C -5.63926798548154 2.00398309476849 7.33894659309212 C -4.18844065308775 1.53509278129672 7.46575281752912 N -3.34241686530081 2.55254396469999 6.82470129958038 C -2.08745101233820 1.97786661376615 6.32218428869798 C -2.35166100205856 1.21164746623577 5.02272563257626 C -3.09027380586717 3.64528189182080 7.77683524384253 C -2.85028473199849 4.94744118340445 7.01703091896823 N -3.73020740716473 4.97879716939121 5.86200036409908 H -1.39327745159550 1.05456925647299 4.50738434501120 H -2.76935849113182 0.21532699322598 5.24397612327762 H -1.40802448549017 2.80684439558557 6.09550328213886 H -1.61788912192098 1.32658309041033 7.07171567973391 H -3.04963052432297 5.79825565255926 7.68472687330166 H -1.79462735665814 5.02116510268612 6.71048771416986 H -3.98589776689135 3.77226714094508 8.39120498299659 H -2.24628382285058 3.40752128313956 8.43705598147658 H -6.31821511531507 1.18394137674975 7.59394533070451 H -5.85244213824599 2.82848718180979 8.03646349956166 H -4.08250965699627 0.59408405402167 6.91835866516631 H -3.89722407470339 1.37149645798655 8.51062209979052 C -3.16848116485576 1.63161817247251 2.78861671167428 C -3.90927800377331 0.33075379822188 2.39169194915862 C -5.27278554137436 0.40057315782638 1.76962708999468 N -5.81074523536629 1.54750102535547 1.31918076677204 C -6.98393444063654 1.54867487314175 0.62429830093863 N -7.62786560976884 0.50100122170909 0.27475679773795 C -7.16329958067988 -0.70821395215982 0.69830681992638 C -7.86195153559351 -1.86129830096600 0.32846528596747 C -7.42049481384810 -3.09509663471780 0.74590491422779 C -6.27663638106720 -3.19962892159272 1.54434650951807 C -5.56983308708231 -2.08431357915240 1.91834950722776 C -5.98340134690818 -0.80124720445065 1.50058484354610 C -3.87450261512344 6.30282821011007 5.31043233325313 C -2.65879805960644 6.77685577047974 4.47171433770329 C -2.53490997283435 5.93925779173427 3.23933703392190 N -3.39997271602049 6.21469062249148 2.28552457883401 C -3.35171902623446 5.50240291556524 1.15808363268075 N -2.48383177268820 4.58219518804643 0.85061496114053 C -1.55021273498798 4.28806534974252 1.78466534271075 C -0.55364248411993 3.33888280508034 1.47521945438824 C 0.39707066033168 3.01526291443070 2.40362833894875 C 0.38808857749322 3.61963274739491 3.67094577641091 C -0.56014685107089 4.55232382279564 3.99448184523170 C -1.55536831422396 4.91810398079674 3.06313701898710 C -7.03073321811038 1.95631565352137 5.35202011851577 C -6.89251147954519 0.47586233057852 4.94360511696410 C -8.00768281410911 0.00420273881557 4.05420493331737 N -8.65174404260762 0.91600099903056 3.36147323316931 C -9.67615303096278 0.51995381431801 2.59382828916561 N -10.13203096996373 -0.68815745464864 2.46650432665288 C -9.48333212076732 -1.66489732700505 3.13958472590367 C -9.93253437788300 -2.99498923805218 3.01866516677531 C -9.27541452534602 -3.99914698600802 3.67400077218817 C -8.14941515733456 -3.71806485513249 4.46498319036720 C -7.69579318489656 -2.43566008973622 4.60784410078224 C -8.35656880295280 -1.37177983566401 3.95969081175737 H -3.52055115847236 2.46666781140225 2.17622988229189 H -2.10968162249087 1.48498513057531 2.52985108097333 H -3.95810688883857 -0.31488649332533 3.27093718118346 H -3.28691951187536 -0.19705515472665 1.66047707792412 H -7.36178710088548 2.51971074561355 0.33940599181936 H -8.74529889792519 -1.74373011420024 -0.27770384319020 H -7.95690756013691 -3.98509056399720 0.45849536383920 H -5.94283429677857 -4.17399181222829 1.86468095864827 H -4.69000202388222 -2.19666529173653 2.52885373825764 H -4.75412154593556 6.32162840884153 4.65611817038845 H -4.03129955257742 7.03334590682107 6.11801192001123 H -2.86361951470060 7.80240263162378 4.16167614218885 H -1.75095893717079 6.76340926548610 5.07107803940297 H -4.10773768221116 5.73675651539314 0.41822454946125 H -0.56815370743083 2.89626333093831 0.49139937140532 H 1.16634965004885 2.29614742767594 2.16545807170602 H 1.15319779990277 3.35512679481531 4.38548083385257 H -0.52037838385153 5.04239124163883 4.95513855702811 H -7.88740010193467 2.06139461175233 6.03249313171072 H -7.24797336141405 2.54435822839177 4.45425469054314 H -5.94276513129702 0.37295466696018 4.40449130431425 H -6.85331148779411 -0.15445707062443 5.83260426099669 H -10.17553715670423 1.30376594016420 2.03832486753377 H -10.79515474760756 -3.18102271132161 2.39922023508704 H -9.61801734413545 -5.01873273403062 3.58545487977261 H -7.64297496366144 -4.52822810948446 4.96701327471588 H -6.82823677470105 -2.23654604308617 5.21645043198123 N -5.17861334734405 3.81977315800071 3.56977180673661 N -5.65824833957159 3.91901627342644 2.52376282232202 H -5.52826861976207 2.51127590876811 1.67085981317764 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9475 N1-C8=1.4578 N1-C24=1.4493 Mo2-N1=1.9475 Mo2-N3=1.9239 Mo2-N6=2.1479 Mo2-N11=1.9238 Mo2-N87=1.8028 N3-Mo2=1.9239 N3-C4=1.4540 N3-C48=1.4426 C4-N3=1.4540 C4-C5=1.5300 C4-H20=1.0947 C4-H21=1.1008 C5-C4=1.5300 C5-N6=1.4703 C5-H22=1.0938 C5-H23=1.0970 N6-Mo2=2.1479 N6-C5=1.4703 N6-C7=1.4689 N6-C9=1.4711 C7-N6=1.4689 C7-C8=1.5315 C7-H14=1.0955 C7-H15=1.0984 C8-N1=1.4578 C8-C7=1.5315 C8-H12=1.0994 C8-H13=1.1028 C9-N6=1.4711 C9-C10=1.5266 C9-H18=1.0935 C9-H19=1.0976 C10-C9=1.5266 C10-N11=1.4524 C10-H16=1.0997 C10-H17=1.1017 N11-Mo2=1.9238 N11-C10=1.4524 N11-C36=1.4416 H12-C8=1.0994 H13-C8=1.1028 H14-C7=1.0955 H15-C7=1.0984 H16-C10=1.0997 H17-C10=1.1017 H18-C9=1.0935 H19-C9=1.0976 H20-C4=1.0947 H21-C4=1.1008 H22-C5=1.0938 H23-C5=1.0970 C24-N1=1.4493 C24-C25=1.5487 C24-H60=1.0937 C24-H61=1.0998 C25-C24=1.5487 C25-C26=1.5003 C25-H62=1.0919 C25-H63=1.0957 C26-C25=1.5003 C26-N27=1.3445 C26-C35=1.4219 N27-C26=1.3445 N27-C28=1.3635 N27-H89=1.0641 C28-N27=1.3635 C28-N29=1.2785 C28-H64=1.0802 N29-C28=1.2785 N29-C30=1.3629 C30-N29=1.3629 C30-C31=1.3980 C30-C35=1.4298 C31-C30=1.3980 C31-C32=1.3753 C31-H65=1.0778 C32-C31=1.3753 C32-C33=1.3989 C32-H66=1.0782 C33-C32=1.3989 C33-C34=1.3724 C33-H67=1.0786 C34-C33=1.3724 C34-C35=1.4113 C34-H68=1.0768 C35-C26=1.4219 C35-C30=1.4298 C35-C34=1.4113 C36-N11=1.4416 C36-C37=1.5512 C36-H69=1.0965 C36-H70=1.1002 C37-C36=1.5512 C37-C38=1.4952 C37-H71=1.0908 C37-H72=1.0879 C38-C37=1.4952 C38-N39=1.3168 C38-C47=1.4259 N39-C38=1.3168 N39-C40=1.3345 C40-N39=1.3345 C40-N41=1.3017 C40-H73=1.0835 N41-C40=1.3017 N41-C42=1.3530 C42-N41=1.3530 C42-C43=1.4106 C42-C47=1.4253 C43-C42=1.4106 C43-C44=1.3677 C43-H74=1.0789 C44-C43=1.3677 C44-C45=1.4041 C44-H75=1.0796 C45-C44=1.4041 C45-C46=1.3688 C45-H76=1.0798 C46-C45=1.3688 C46-C47=1.4113 C46-H77=1.0792 C47-C38=1.4259 C47-C42=1.4253 C47-C46=1.4113 C48-N3=1.4426 C48-C49=1.5420 C48-H78=1.0991 C48-H79=1.0950 C49-C48=1.5420 C49-C50=1.5024 C49-H80=1.0969 C49-H81=1.0905 C50-C49=1.5024 C50-N51=1.3138 C50-C59=1.4227 N51-C50=1.3138 N51-C52=1.3400 C52-N51=1.3400 C52-N53=1.2975 C52-H82=1.0827 N53-C52=1.2975 N53-C54=1.3520 C54-N53=1.3520 C54-C55=1.4091 C54-C59=1.4241 C55-C54=1.4091 C55-C56=1.3673 C55-H83=1.0782 C56-C55=1.3673 C56-C57=1.4045 C56-H84=1.0792 C57-C56=1.4045 C57-C58=1.3678 C57-H85=1.0793 C58-C57=1.3678 C58-C59=1.4102 C58-H86=1.0783 C59-C50=1.4227 C59-C54=1.4241 C59-C58=1.4102 H60-C24=1.0937 H61-C24=1.0998 H62-C25=1.0919 H63-C25=1.0957 H64-C28=1.0802 H65-C31=1.0778 H66-C32=1.0782 H67-C33=1.0786 H68-C34=1.0768 H69-C36=1.0965 H70-C36=1.1002 H71-C37=1.0908 H72-C37=1.0879 H73-C40=1.0835 H74-C43=1.0789 H75-C44=1.0796 H76-C45=1.0798 H77-C46=1.0792 H78-C48=1.0991 H79-C48=1.0950 H80-C49=1.0969 H81-C49=1.0905 H82-C52=1.0827 H83-C55=1.0782 H84-C56=1.0792 H85-C57=1.0793 H86-C58=1.0783 N87-Mo2=1.8028 N87-N88=1.1550 N88-N87=1.1550 H89-N27=1.0641 C H Rav=1.0898 sigma=0.0088 Rmin=1.0768 Rmax=1.1028 39 C C Rav=1.4385 sigma=0.0607 Rmin=1.3673 Rmax=1.5512 30 N H Rav=1.0641 sigma=0.0000 Rmin=1.0641 Rmax=1.0641 1 N C Rav=1.3841 sigma=0.0662 Rmin=1.2785 Rmax=1.4711 21 N N Rav=1.1550 sigma=0.0000 Rmin=1.1550 Rmax=1.1550 1 Mo N Rav=1.9492 sigma=0.1115 Rmin=1.8028 Rmax=2.1479 5 selected bond angles (degree) -------------------- C8-N1-Mo2=116.77 C24-N1-Mo2=130.82 C24-N1-C8=112.38 N3-Mo2-N1=108.70 N6-Mo2-N1= 82.16 N6-Mo2-N3= 80.07 N11-Mo2-N1=126.64 N11-Mo2-N3=117.29 N11-Mo2-N6= 80.59 N87-Mo2-N1= 93.02 N87-Mo2-N3= 99.03 N87-Mo2-N6=174.46 N87-Mo2-N11=104.57 C4-N3-Mo2=118.19 C48-N3-Mo2=127.16 C48-N3-C4=113.77 C5-C4-N3=106.82 H20-C4-N3=111.74 H20-C4-C5=109.83 H21-C4-N3=110.30 H21-C4-C5=111.14 H21-C4-H20=107.06 N6-C5-C4=107.30 H22-C5-C4=108.30 H22-C5-N6=108.75 H23-C5-C4=112.11 H23-C5-N6=111.45 H23-C5-H22=108.82 C5-N6-Mo2=109.35 C7-N6-Mo2=105.43 C7-N6-C5=111.72 C9-N6-Mo2=109.52 C9-N6-C5=109.30 C9-N6-C7=111.44 C8-C7-N6=109.79 H14-C7-N6=107.73 H14-C7-C8=108.06 H15-C7-N6=111.33 H15-C7-C8=110.86 H15-C7-H14=108.95 C7-C8-N1=109.05 H12-C8-N1=110.73 H12-C8-C7=108.59 H13-C8-N1=110.96 H13-C8-C7=110.31 H13-C8-H12=107.17 C10-C9-N6=109.78 H18-C9-N6=108.03 H18-C9-C10=108.02 H19-C9-N6=111.11 H19-C9-C10=111.30 H19-C9-H18=108.48 N11-C10-C9=108.60 H16-C10-C9=109.22 H16-C10-N11=110.87 H17-C10-C9=110.25 H17-C10-N11=110.97 H17-C10-H16=106.91 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=281.50 N3-Mo2-N1-C24=103.48 N6-Mo2-N1-C8=358.18 N6-Mo2-N1-C24=180.16 N11-Mo2-N1-C8= 70.24 N11-Mo2-N1-C24=252.22 N87-Mo2-N1-C8=180.91 N87-Mo2-N1-C24= 2.90 C4-N3-Mo2-N1= 90.53 C4-N3-Mo2-N6= 12.39 C4-N3-Mo2-N11=298.47 C4-N3-Mo2-N87=186.85 C48-N3-Mo2-N1=281.96 C48-N3-Mo2-N6=203.82 C48-N3-Mo2-N11=129.90 C48-N3-Mo2-N87= 18.28 C5-C4-N3-Mo2=324.10 C5-C4-N3-C48=134.17 H20-C4-N3-Mo2=203.97 H20-C4-N3-C48= 14.03 H21-C4-N3-Mo2= 85.00 H21-C4-N3-C48=255.07 N6-C5-C4-N3= 45.86 N6-C5-C4-H20=167.21 N6-C5-C4-H21=285.49 H22-C5-C4-N3=288.62 H22-C5-C4-H20= 49.98 H22-C5-C4-H21=168.26 H23-C5-C4-N3=168.54 H23-C5-C4-H20=289.90 H23-C5-C4-H21= 48.18 C5-N6-Mo2-N1=264.38 C5-N6-Mo2-N3= 15.03 C5-N6-Mo2-N11=135.08 C5-N6-Mo2-N87=293.99 C7-N6-Mo2-N1= 24.63 C7-N6-Mo2-N3=135.28 C7-N6-Mo2-N11=255.33 C7-N6-Mo2-N87= 54.24 C9-N6-Mo2-N1=144.64 C9-N6-Mo2-N3=255.29 C9-N6-Mo2-N11= 15.34 C9-N6-Mo2-N87=174.25 Mo2-N6-C5-C4=323.13 Mo2-N6-C5-H22= 80.07 Mo2-N6-C5-H23=200.04 C7-N6-C5-C4=206.81 C7-N6-C5-H22=323.75 C7-N6-C5-H23= 83.72 C9-N6-C5-C4= 83.00 C9-N6-C5-H22=199.95 C9-N6-C5-H23=319.91 C8-C7-N6-Mo2=318.04 C8-C7-N6-C5= 76.72 C8-C7-N6-C9=199.30 H14-C7-N6-Mo2= 75.49 H14-C7-N6-C5=194.17 H14-C7-N6-C9=316.75 H15-C7-N6-Mo2=194.89 H15-C7-N6-C5=313.57 H15-C7-N6-C9= 76.15 C7-C8-N1-Mo2=339.14 C7-C8-N1-C24=157.52 H12-C8-N1-Mo2=219.72 H12-C8-N1-C24= 38.10 H13-C8-N1-Mo2=100.85 H13-C8-N1-C24=279.23 N1-C8-C7-N6= 42.30 N1-C8-C7-H14=285.05 N1-C8-C7-H15=165.73 H12-C8-C7-N6=163.04 H12-C8-C7-H14= 45.79 H12-C8-C7-H15=286.47 H13-C8-C7-N6=280.20 H13-C8-C7-H14=162.96 H13-C8-C7-H15= 43.63 C10-C9-N6-Mo2=327.54 C10-C9-N6-C5=207.77 C10-C9-N6-C7= 83.80 H18-C9-N6-Mo2= 85.10 H18-C9-N6-C5=325.33 H18-C9-N6-C7=201.37 H19-C9-N6-Mo2=203.99 H19-C9-N6-C5= 84.22 H19-C9-N6-C7=320.25 N11-C10-C9-N6= 37.19 N11-C10-C9-H18=279.62 N11-C10-C9-H19=160.63 H16-C10-C9-N6=158.22 H16-C10-C9-H18= 40.65 H16-C10-C9-H19=281.66 H17-C10-C9-N6=275.41 H17-C10-C9-H18=157.84 H17-C10-C9-H19= 38.85 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 242 : : # atomic orbitals 241 : : # shells 139 : : # electrons 249 : : 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 -136.4770548 -0.136477E+03 0.182E-04 0.22 0.0 T 2 -136.4770547 0.451941E-07 0.774E-04 0.22 13.7 T 3 -136.4770548 -0.462354E-07 0.168E-04 0.22 63.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7569962 -20.5989 ... ... ... ... 119 2.0000 -0.4150482 -11.2940 120 2.0000 -0.4038039 -10.9881 121 2.0000 -0.3973535 -10.8125 122 2.0000 -0.3957201 -10.7681 123 2.0000 -0.3878923 -10.5551 124 1.8787 -0.3641035 -9.9078 125 1.1070 -0.3603357 -9.8052 (HOMO) 126 0.0143 -0.3522719 -9.5858 (LUMO) 127 -0.3202784 -8.7152 128 -0.3189750 -8.6798 129 -0.3172027 -8.6315 130 -0.2847121 -7.7474 ... ... ... 241 1.4408921 39.2087 ------------------------------------------------------------- HL-Gap 0.0080637 Eh 0.2194 eV Fermi-level -0.3592572 Eh -9.7759 eV SCC (total) 0 d, 0 h, 0 min, 0.073 sec SCC setup ... 0 min, 0.002 sec ( 2.092%) Dispersion ... 0 min, 0.001 sec ( 1.635%) classical contributions ... 0 min, 0.000 sec ( 0.220%) integral evaluation ... 0 min, 0.009 sec ( 12.085%) iterations ... 0 min, 0.024 sec ( 33.231%) molecular gradient ... 0 min, 0.036 sec ( 49.781%) printout ... 0 min, 0.001 sec ( 0.919%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -134.480811002067 Eh :: :: total w/o Gsasa/hb -134.443651542068 Eh :: :: gradient norm 0.000422095377 Eh/a0 :: :: HOMO-LUMO gap 0.219424879574 eV :: ::.................................................:: :: SCC energy -136.477054784295 Eh :: :: -> isotropic ES 0.166766029891 Eh :: :: -> anisotropic ES 0.004377115035 Eh :: :: -> anisotropic XC 0.106768414864 Eh :: :: -> dispersion -0.145244765462 Eh :: :: -> Gsolv -0.082857886613 Eh :: :: -> Gelec -0.045698426615 Eh :: :: -> Gsasa -0.041683339870 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.987813948031 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00042 estimated CPU time 25.48 min estimated wall time 3.19 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.62 10.99 18.17 23.02 29.33 33.12 eigval : 45.79 47.87 54.44 59.25 66.12 68.85 eigval : 76.17 83.82 87.88 102.83 109.03 122.57 eigval : 133.30 138.14 145.33 153.95 157.61 160.72 eigval : 168.68 180.17 191.87 201.03 212.78 215.29 eigval : 224.08 226.56 243.47 253.46 259.41 277.98 eigval : 289.05 295.03 301.89 314.88 322.54 361.87 eigval : 365.55 367.46 376.82 380.66 394.36 404.88 eigval : 409.03 417.28 420.34 426.10 428.46 431.95 eigval : 441.28 451.26 474.30 476.57 483.08 489.10 eigval : 494.14 497.63 498.90 500.30 502.60 515.02 eigval : 531.84 534.57 540.30 543.26 564.71 571.72 eigval : 578.41 584.66 598.49 605.95 611.74 618.00 eigval : 623.84 642.73 700.08 722.09 725.07 732.57 eigval : 742.76 756.40 764.43 766.70 769.17 769.77 eigval : 789.82 802.62 803.79 808.21 810.88 849.62 eigval : 856.77 866.64 868.06 869.10 876.44 877.32 eigval : 878.28 888.54 891.85 892.75 897.13 903.21 eigval : 915.17 916.94 917.63 920.68 931.71 932.23 eigval : 934.70 946.58 950.10 962.94 972.06 995.82 eigval : 1001.70 1005.65 1009.39 1034.60 1040.83 1046.43 eigval : 1048.21 1051.66 1056.20 1066.18 1067.70 1068.85 eigval : 1071.79 1073.49 1078.27 1086.10 1100.97 1106.40 eigval : 1113.59 1128.74 1134.68 1140.49 1142.50 1149.64 eigval : 1159.07 1166.04 1170.06 1173.89 1178.53 1179.38 eigval : 1181.61 1189.15 1192.33 1198.52 1207.41 1212.00 eigval : 1218.08 1219.52 1224.69 1228.66 1229.12 1230.81 eigval : 1234.32 1237.24 1238.33 1240.72 1249.98 1251.01 eigval : 1256.71 1262.44 1278.30 1292.41 1297.47 1298.71 eigval : 1310.13 1310.76 1316.09 1321.42 1323.25 1325.13 eigval : 1329.17 1336.14 1338.91 1341.82 1343.20 1350.07 eigval : 1352.15 1353.91 1354.37 1368.15 1373.89 1385.55 eigval : 1388.37 1403.07 1428.00 1430.84 1431.49 1441.70 eigval : 1443.50 1451.19 1454.38 1456.60 1457.72 1459.98 eigval : 1471.26 1483.50 1484.29 1485.44 1486.50 1487.31 eigval : 1488.22 1518.05 1534.70 1539.85 1543.89 1551.99 eigval : 1561.45 1592.98 1599.97 1602.02 1928.64 2403.68 eigval : 2820.17 2833.73 2853.81 2864.75 2872.59 2884.80 eigval : 2885.15 2885.91 2902.66 2912.05 2914.97 2917.07 eigval : 2922.31 2931.38 2941.39 2944.59 2946.91 2953.94 eigval : 2962.73 2965.32 2982.63 2989.32 2996.30 3022.31 eigval : 3043.06 3052.02 3082.17 3083.63 3088.10 3090.01 eigval : 3096.10 3096.40 3104.23 3104.65 3105.49 3111.96 eigval : 3113.70 3121.87 3123.65 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7569960 -20.5989 ... ... ... ... 113 2.0000 -0.4459304 -12.1344 114 2.0000 -0.4383828 -11.9290 115 2.0000 -0.4368771 -11.8880 116 2.0000 -0.4332359 -11.7889 117 2.0000 -0.4297823 -11.6950 118 2.0000 -0.4296043 -11.6901 119 2.0000 -0.4150488 -11.2941 120 2.0000 -0.4038045 -10.9881 121 2.0000 -0.3973537 -10.8125 122 2.0000 -0.3957204 -10.7681 123 2.0000 -0.3878927 -10.5551 124 1.8787 -0.3641048 -9.9078 125 1.1070 -0.3603368 -9.8053 (HOMO) 126 0.0143 -0.3522718 -9.5858 (LUMO) 127 -0.3202787 -8.7152 128 -0.3189751 -8.6798 129 -0.3172024 -8.6315 130 -0.2847126 -7.7474 131 -0.2828558 -7.6969 132 -0.2646420 -7.2013 133 -0.2620285 -7.1302 134 -0.2530866 -6.8868 135 -0.2451084 -6.6697 136 -0.2422683 -6.5925 ... ... ... 241 1.4408903 39.2086 ------------------------------------------------------------- HL-Gap 0.0080650 Eh 0.2195 eV Fermi-level -0.3592580 Eh -9.7759 eV # Z covCN q C6AA α(0) 1 7 N 2.672 -0.278 27.189 7.744 2 42 Mo 5.213 0.369 372.473 39.694 3 7 N 2.678 -0.237 26.198 7.602 4 6 C 3.888 0.007 20.417 6.424 5 6 C 3.852 -0.013 20.779 6.483 6 7 N 3.558 -0.109 23.378 7.181 7 6 C 3.897 -0.012 20.732 6.473 8 6 C 3.884 0.009 20.385 6.419 9 6 C 3.849 -0.012 20.757 6.480 10 6 C 3.872 0.015 20.273 6.402 11 7 N 2.675 -0.258 26.693 7.673 12 1 H 0.923 0.055 2.254 2.348 13 1 H 0.923 0.051 2.314 2.379 14 1 H 0.924 0.081 1.964 2.192 15 1 H 0.923 0.074 2.041 2.234 16 1 H 0.923 0.053 2.288 2.366 17 1 H 0.923 0.043 2.405 2.425 18 1 H 0.924 0.081 1.974 2.197 19 1 H 0.924 0.069 2.092 2.262 20 1 H 0.924 0.061 2.186 2.312 21 1 H 0.923 0.057 2.232 2.337 22 1 H 0.924 0.082 1.959 2.189 23 1 H 0.924 0.073 2.058 2.244 24 6 C 3.777 0.015 20.352 6.428 25 6 C 3.802 -0.094 22.296 6.723 26 6 C 2.909 0.084 26.136 8.383 27 7 N 2.693 -0.077 22.731 7.081 28 6 C 2.853 0.131 25.131 8.216 29 7 N 1.839 -0.219 26.617 7.646 30 6 C 2.985 0.096 25.863 8.342 31 6 C 2.919 -0.033 28.818 8.803 32 6 C 2.917 -0.013 28.333 8.729 33 6 C 2.915 -0.017 28.430 8.744 34 6 C 2.914 -0.036 28.895 8.815 35 6 C 2.978 -0.014 28.345 8.733 36 6 C 3.812 0.023 20.172 6.393 37 6 C 3.810 -0.081 22.047 6.684 38 6 C 2.957 0.126 25.233 8.239 39 7 N 1.841 -0.271 27.891 7.827 40 6 C 2.896 0.165 24.451 8.107 41 7 N 1.837 -0.286 28.257 7.878 42 6 C 2.991 0.105 25.674 8.312 43 6 C 2.918 -0.044 29.097 8.846 44 6 C 2.916 -0.023 28.573 8.765 45 6 C 2.915 -0.029 28.713 8.787 46 6 C 2.913 -0.031 28.771 8.796 47 6 C 2.974 -0.015 28.392 8.740 48 6 C 3.807 0.014 20.338 6.420 49 6 C 3.808 -0.079 22.005 6.678 50 6 C 2.956 0.107 25.624 8.303 51 7 N 1.838 -0.292 28.410 7.899 52 6 C 2.898 0.156 24.627 8.137 53 7 N 1.838 -0.264 27.711 7.801 54 6 C 2.993 0.099 25.802 8.332 55 6 C 2.918 -0.040 28.991 8.829 56 6 C 2.917 -0.019 28.480 8.751 57 6 C 2.916 -0.025 28.625 8.773 58 6 C 2.913 -0.038 28.947 8.822 59 6 C 2.977 -0.029 28.710 8.789 60 1 H 0.924 0.042 2.428 2.437 61 1 H 0.923 0.052 2.301 2.372 62 1 H 0.924 0.102 1.769 2.080 63 1 H 0.924 0.108 1.716 2.049 64 1 H 0.926 0.076 2.018 2.222 65 1 H 0.926 0.079 1.984 2.203 66 1 H 0.926 0.081 1.969 2.194 67 1 H 0.926 0.084 1.942 2.179 68 1 H 0.926 0.077 2.005 2.214 69 1 H 0.924 0.063 2.163 2.300 70 1 H 0.923 0.050 2.317 2.381 71 1 H 0.924 0.074 2.041 2.234 72 1 H 0.925 0.063 2.169 2.303 73 1 H 0.925 0.034 2.531 2.488 74 1 H 0.926 0.061 2.191 2.315 75 1 H 0.926 0.063 2.159 2.298 76 1 H 0.926 0.063 2.162 2.299 77 1 H 0.926 0.054 2.274 2.358 78 1 H 0.923 0.047 2.355 2.400 79 1 H 0.924 0.073 2.051 2.240 80 1 H 0.924 0.068 2.111 2.272 81 1 H 0.924 0.072 2.066 2.248 82 1 H 0.925 0.035 2.517 2.481 83 1 H 0.926 0.067 2.118 2.276 84 1 H 0.926 0.067 2.123 2.279 85 1 H 0.926 0.066 2.125 2.280 86 1 H 0.926 0.056 2.247 2.344 87 7 N 1.837 -0.070 23.339 7.159 88 7 N 1.064 -0.247 25.607 7.238 89 1 H 0.869 0.229 0.969 1.541 Mol. C6AA /au·bohr⁶ : 101392.084379 Mol. C8AA /au·bohr⁸ : 2763142.012629 Mol. α(0) /au : 505.292839 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 3.299 -- 2 Mo 1.043 24 C 1.011 8 C 0.992 2 42 Mo 6.404 -- 87 N 1.260 3 N 1.121 11 N 1.074 1 N 1.043 6 N 0.412 88 N 0.389 3 7 N 3.327 -- 2 Mo 1.121 48 C 1.009 4 C 0.994 4 6 C 3.983 -- 3 N 0.994 5 C 0.985 20 H 0.961 21 H 0.942 5 6 C 3.964 -- 4 C 0.985 6 N 0.968 23 H 0.964 22 H 0.949 6 7 N 3.460 -- 5 C 0.968 7 C 0.968 9 C 0.967 2 Mo 0.412 7 6 C 3.969 -- 8 C 0.987 6 N 0.968 15 H 0.962 14 H 0.942 8 6 C 3.986 -- 1 N 0.992 7 C 0.987 12 H 0.957 13 H 0.944 9 6 C 3.967 -- 10 C 0.989 6 N 0.967 19 H 0.964 18 H 0.951 10 6 C 3.983 -- 11 N 0.998 9 C 0.989 16 H 0.958 17 H 0.941 11 7 N 3.296 -- 2 Mo 1.074 36 C 1.016 10 C 0.998 12 1 H 0.996 -- 8 C 0.957 13 1 H 0.997 -- 8 C 0.944 14 1 H 0.993 -- 7 C 0.942 15 1 H 0.993 -- 7 C 0.962 16 1 H 0.995 -- 10 C 0.958 17 1 H 0.995 -- 10 C 0.941 18 1 H 0.993 -- 9 C 0.951 19 1 H 0.994 -- 9 C 0.964 20 1 H 0.996 -- 4 C 0.961 21 1 H 0.994 -- 4 C 0.942 22 1 H 0.993 -- 5 C 0.949 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.986 -- 1 N 1.011 25 C 0.977 61 H 0.953 60 H 0.938 25 6 C 3.983 -- 26 C 1.030 24 C 0.977 62 H 0.936 63 H 0.928 26 6 C 3.909 -- 27 N 1.310 35 C 1.267 25 C 1.030 27 7 N 3.611 -- 26 C 1.310 28 C 1.212 89 H 0.783 28 6 C 3.960 -- 29 N 1.637 27 N 1.212 64 H 0.952 29 7 N 3.064 -- 28 C 1.637 30 C 1.206 30 6 C 3.947 -- 31 C 1.327 35 C 1.216 29 N 1.206 31 6 C 3.974 -- 32 C 1.496 30 C 1.327 65 H 0.963 34 C 0.102 32 6 C 3.942 -- 31 C 1.496 33 C 1.346 66 H 0.965 33 6 C 3.980 -- 34 C 1.526 32 C 1.346 67 H 0.965 34 6 C 3.945 -- 33 C 1.526 35 C 1.286 68 H 0.960 31 C 0.102 35 6 C 3.985 -- 34 C 1.286 26 C 1.267 30 C 1.216 36 6 C 3.977 -- 11 N 1.016 70 H 0.954 37 C 0.947 69 H 0.938 37 6 C 3.988 -- 38 C 1.020 72 H 0.965 71 H 0.959 36 C 0.947 38 6 C 3.964 -- 39 N 1.478 47 C 1.224 37 C 1.020 39 7 N 3.059 -- 38 C 1.478 40 C 1.327 40 6 C 3.968 -- 41 N 1.531 39 N 1.327 73 H 0.956 41 7 N 3.049 -- 40 C 1.531 42 C 1.269 42 6 C 3.977 -- 43 C 1.270 41 N 1.269 47 C 1.235 43 6 C 3.987 -- 44 C 1.554 42 C 1.270 74 H 0.966 46 C 0.118 44 6 C 3.986 -- 43 C 1.554 45 C 1.321 75 H 0.968 45 6 C 3.987 -- 46 C 1.550 44 C 1.321 76 H 0.968 46 6 C 3.989 -- 45 C 1.550 47 C 1.272 77 H 0.951 43 C 0.118 47 6 C 3.988 -- 46 C 1.272 42 C 1.235 38 C 1.224 48 6 C 3.978 -- 3 N 1.009 49 C 0.975 78 H 0.960 79 H 0.933 49 6 C 3.991 -- 50 C 1.012 48 C 0.975 81 H 0.958 80 H 0.926 50 6 C 3.969 -- 51 N 1.498 59 C 1.245 49 C 1.012 51 7 N 3.052 -- 50 C 1.498 52 C 1.310 52 6 C 3.969 -- 53 N 1.550 51 N 1.310 82 H 0.956 53 7 N 3.062 -- 52 C 1.550 54 C 1.269 54 6 C 3.977 -- 55 C 1.272 53 N 1.269 59 C 1.239 55 6 C 3.987 -- 56 C 1.556 54 C 1.272 83 H 0.965 58 C 0.117 56 6 C 3.986 -- 55 C 1.556 57 C 1.319 84 H 0.967 57 6 C 3.988 -- 58 C 1.556 56 C 1.319 85 H 0.967 58 6 C 3.989 -- 57 C 1.556 59 C 1.280 86 H 0.963 55 C 0.117 59 6 C 3.987 -- 58 C 1.280 50 C 1.245 54 C 1.239 60 1 H 0.997 -- 24 C 0.938 61 1 H 0.996 -- 24 C 0.953 62 1 H 0.988 -- 25 C 0.936 63 1 H 0.985 -- 25 C 0.928 64 1 H 0.993 -- 28 C 0.952 65 1 H 0.993 -- 31 C 0.963 66 1 H 0.993 -- 32 C 0.965 67 1 H 0.992 -- 33 C 0.965 68 1 H 0.994 -- 34 C 0.960 69 1 H 0.995 -- 36 C 0.938 70 1 H 0.990 -- 36 C 0.954 71 1 H 0.993 -- 37 C 0.959 72 1 H 0.995 -- 37 C 0.965 73 1 H 0.998 -- 40 C 0.956 74 1 H 0.996 -- 43 C 0.966 75 1 H 0.995 -- 44 C 0.968 76 1 H 0.995 -- 45 C 0.968 77 1 H 0.997 -- 46 C 0.951 78 1 H 0.992 -- 48 C 0.960 79 1 H 0.993 -- 48 C 0.933 80 1 H 0.994 -- 49 C 0.926 81 1 H 0.995 -- 49 C 0.958 82 1 H 0.998 -- 52 C 0.956 83 1 H 0.995 -- 55 C 0.965 84 1 H 0.995 -- 56 C 0.967 85 1 H 0.995 -- 57 C 0.967 86 1 H 0.997 -- 58 C 0.963 87 7 N 3.466 -- 88 N 2.082 2 Mo 1.260 88 7 N 2.733 -- 87 N 2.082 2 Mo 0.389 89 H 0.112 89 1 H 0.945 -- 27 N 0.783 88 N 0.112 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.586 -0.445 9.998 full: -5.806 -0.211 11.082 31.804 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -18.663 48.798 -59.385 -89.486 41.545 78.048 q+dip: -42.007 50.058 -55.103 -95.687 50.115 97.110 full: -41.857 52.270 -57.937 -102.500 49.470 99.794 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 736.7443495 center of mass at/Å : -4.9887516 1.8373468 3.6987654 moments of inertia/u·Å² : 0.4224797E+04 0.1102921E+05 0.1222947E+05 rotational constants/cm⁻¹ : 0.3990164E-02 0.1528453E-02 0.1378444E-02 * 90 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9474574 (max) 2 42 Mo 3 7 N 1.9238647 3 7 N 4 6 C 1.4539780 4 6 C 5 6 C 1.5299798 5 6 C 6 7 N 1.4703437 6 7 N 7 6 C 1.4689170 1 7 N 8 6 C 1.4577623 7 6 C 8 6 C 1.5314999 6 7 N 9 6 C 1.4711260 9 6 C 10 6 C 1.5266030 2 42 Mo 11 7 N 1.9238097 10 6 C 11 7 N 1.4523578 8 6 C 12 1 H 1.0994314 8 6 C 13 1 H 1.1027591 7 6 C 14 1 H 1.0955405 7 6 C 15 1 H 1.0983880 10 6 C 16 1 H 1.0997464 10 6 C 17 1 H 1.1017335 9 6 C 18 1 H 1.0934889 9 6 C 19 1 H 1.0976069 4 6 C 20 1 H 1.0947430 4 6 C 21 1 H 1.1008089 5 6 C 22 1 H 1.0937821 5 6 C 23 1 H 1.0969608 1 7 N 24 6 C 1.4493291 26 6 C 27 7 N 1.3445246 27 7 N 28 6 C 1.3635381 28 6 C 29 7 N 1.2784549 29 7 N 30 6 C 1.3628712 30 6 C 31 6 C 1.3980348 31 6 C 32 6 C 1.3752813 32 6 C 33 6 C 1.3988740 33 6 C 34 6 C 1.3723621 26 6 C 35 6 C 1.4218759 30 6 C 35 6 C 1.4298480 34 6 C 35 6 C 1.4113206 11 7 N 36 6 C 1.4415641 38 6 C 39 7 N 1.3167974 39 7 N 40 6 C 1.3344683 40 6 C 41 7 N 1.3017480 41 7 N 42 6 C 1.3529994 42 6 C 43 6 C 1.4106229 43 6 C 44 6 C 1.3676727 44 6 C 45 6 C 1.4040789 45 6 C 46 6 C 1.3688459 38 6 C 47 6 C 1.4259396 42 6 C 47 6 C 1.4252949 46 6 C 47 6 C 1.4112634 3 7 N 48 6 C 1.4426075 48 6 C 49 6 C 1.5419632 50 6 C 51 7 N 1.3137992 51 7 N 52 6 C 1.3399799 52 6 C 53 7 N 1.2975243 53 7 N 54 6 C 1.3519869 54 6 C 55 6 C 1.4090951 55 6 C 56 6 C 1.3673348 56 6 C 57 6 C 1.4044698 57 6 C 58 6 C 1.3677516 50 6 C 59 6 C 1.4226675 54 6 C 59 6 C 1.4241095 58 6 C 59 6 C 1.4101662 24 6 C 60 1 H 1.0937454 24 6 C 61 1 H 1.0997807 25 6 C 62 1 H 1.0919286 25 6 C 63 1 H 1.0957134 28 6 C 64 1 H 1.0802070 31 6 C 65 1 H 1.0777597 32 6 C 66 1 H 1.0781615 33 6 C 67 1 H 1.0786201 34 6 C 68 1 H 1.0767735 (min) 36 6 C 69 1 H 1.0964534 36 6 C 70 1 H 1.1001938 37 6 C 71 1 H 1.0907897 37 6 C 72 1 H 1.0879291 40 6 C 73 1 H 1.0834563 43 6 C 74 1 H 1.0788998 44 6 C 75 1 H 1.0796493 45 6 C 76 1 H 1.0797759 46 6 C 77 1 H 1.0791706 48 6 C 78 1 H 1.0990739 48 6 C 79 1 H 1.0949750 49 6 C 80 1 H 1.0969285 49 6 C 81 1 H 1.0904856 52 6 C 82 1 H 1.0827420 55 6 C 83 1 H 1.0781626 56 6 C 84 1 H 1.0792462 57 6 C 85 1 H 1.0792963 58 6 C 86 1 H 1.0782868 2 42 Mo 87 7 N 1.8027984 87 7 N 88 7 N 1.1550039 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0898255 1.1027591 1.0767735 6 C 6 C 25 1.4222782 1.5419632 1.3673348 6 C 7 N 21 1.3841275 1.4711260 1.2784549 7 N 7 N 1 1.1550039 1.1550039 1.1550039 7 N 42 Mo 4 1.8994826 1.9474574 1.8027984 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -5.62 10.99 18.17 23.02 29.33 33.12 eigval : 45.79 47.87 54.44 59.25 66.12 68.85 eigval : 76.17 83.82 87.88 102.83 109.03 122.57 eigval : 133.30 138.14 145.33 153.95 157.61 160.72 eigval : 168.68 180.17 191.87 201.03 212.78 215.29 eigval : 224.08 226.56 243.47 253.46 259.41 277.98 eigval : 289.05 295.03 301.89 314.88 322.54 361.87 eigval : 365.55 367.46 376.82 380.66 394.36 404.88 eigval : 409.03 417.28 420.34 426.10 428.46 431.95 eigval : 441.28 451.26 474.30 476.57 483.08 489.10 eigval : 494.14 497.63 498.90 500.30 502.60 515.02 eigval : 531.84 534.57 540.30 543.26 564.71 571.72 eigval : 578.41 584.66 598.49 605.95 611.74 618.00 eigval : 623.84 642.73 700.08 722.09 725.07 732.57 eigval : 742.76 756.40 764.43 766.70 769.17 769.77 eigval : 789.82 802.62 803.79 808.21 810.88 849.62 eigval : 856.77 866.64 868.06 869.10 876.44 877.32 eigval : 878.28 888.54 891.85 892.75 897.13 903.21 eigval : 915.17 916.94 917.63 920.68 931.71 932.23 eigval : 934.70 946.58 950.10 962.94 972.06 995.82 eigval : 1001.70 1005.65 1009.39 1034.60 1040.83 1046.43 eigval : 1048.21 1051.66 1056.20 1066.18 1067.70 1068.85 eigval : 1071.79 1073.49 1078.27 1086.10 1100.97 1106.40 eigval : 1113.59 1128.74 1134.68 1140.49 1142.50 1149.64 eigval : 1159.07 1166.04 1170.06 1173.89 1178.53 1179.38 eigval : 1181.61 1189.15 1192.33 1198.52 1207.41 1212.00 eigval : 1218.08 1219.52 1224.69 1228.66 1229.12 1230.81 eigval : 1234.32 1237.24 1238.33 1240.72 1249.98 1251.01 eigval : 1256.71 1262.44 1278.30 1292.41 1297.47 1298.71 eigval : 1310.13 1310.76 1316.09 1321.42 1323.25 1325.13 eigval : 1329.17 1336.14 1338.91 1341.82 1343.20 1350.07 eigval : 1352.15 1353.91 1354.37 1368.15 1373.89 1385.55 eigval : 1388.37 1403.07 1428.00 1430.84 1431.49 1441.70 eigval : 1443.50 1451.19 1454.38 1456.60 1457.72 1459.98 eigval : 1471.26 1483.50 1484.29 1485.44 1486.50 1487.31 eigval : 1488.22 1518.05 1534.70 1539.85 1543.89 1551.99 eigval : 1561.45 1592.98 1599.97 1602.02 1928.64 2403.68 eigval : 2820.17 2833.73 2853.81 2864.75 2872.59 2884.80 eigval : 2885.15 2885.91 2902.66 2912.05 2914.97 2917.07 eigval : 2922.31 2931.38 2941.39 2944.59 2946.91 2953.94 eigval : 2962.73 2965.32 2982.63 2989.32 2996.30 3022.31 eigval : 3043.06 3052.02 3082.17 3083.63 3088.10 3090.01 eigval : 3096.10 3096.40 3104.23 3104.65 3105.49 3111.96 eigval : 3113.70 3121.87 3123.65 reduced masses (amu) 1: 24.10 2: 19.80 3: 15.35 4: 15.04 5: 17.47 6: 19.14 7: 18.25 8: 12.10 9: 13.43 10: 13.64 11: 19.26 12: 12.32 13: 14.42 14: 12.99 15: 15.27 16: 11.86 17: 12.44 18: 12.37 19: 11.46 20: 14.65 21: 12.30 22: 17.78 23: 13.80 24: 16.65 25: 11.42 26: 20.93 27: 13.41 28: 11.33 29: 12.76 30: 11.72 31: 15.07 32: 13.09 33: 10.09 34: 10.15 35: 13.60 36: 13.25 37: 16.16 38: 14.75 39: 13.48 40: 20.00 41: 19.80 42: 14.30 43: 16.99 44: 12.39 45: 11.77 46: 17.76 47: 15.50 48: 12.05 49: 14.05 50: 9.52 51: 9.37 52: 10.47 53: 13.00 54: 18.85 55: 10.62 56: 10.07 57: 10.07 58: 10.05 59: 11.23 60: 9.98 61: 10.47 62: 11.15 63: 11.12 64: 10.66 65: 11.16 66: 11.08 67: 11.97 68: 13.02 69: 11.59 70: 14.39 71: 13.04 72: 13.95 73: 10.89 74: 16.17 75: 11.68 76: 14.74 77: 10.79 78: 9.70 79: 10.01 80: 10.33 81: 9.87 82: 11.95 83: 12.31 84: 32.43 85: 10.84 86: 10.53 87: 6.14 88: 10.03 89: 10.35 90: 11.20 91: 9.21 92: 11.33 93: 5.03 94: 9.50 95: 4.40 96: 5.19 97: 6.22 98: 11.36 99: 10.06 100: 7.03 101: 9.69 102: 6.14 103: 6.76 104: 7.68 105: 5.96 106: 7.09 107: 5.26 108: 3.78 109: 6.09 110: 5.97 111: 11.62 112: 7.22 113: 4.27 114: 6.81 115: 3.97 116: 4.08 117: 8.13 118: 3.93 119: 3.65 120: 3.44 121: 3.48 122: 7.75 123: 9.07 124: 8.49 125: 10.08 126: 7.92 127: 8.87 128: 8.30 129: 8.20 130: 8.11 131: 7.67 132: 7.34 133: 8.26 134: 8.43 135: 9.16 136: 8.41 137: 7.45 138: 6.68 139: 8.13 140: 6.41 141: 9.64 142: 8.94 143: 7.69 144: 8.22 145: 6.61 146: 8.20 147: 7.16 148: 6.02 149: 5.57 150: 7.15 151: 6.03 152: 5.95 153: 8.03 154: 3.50 155: 3.26 156: 3.93 157: 3.67 158: 4.54 159: 7.89 160: 7.91 161: 4.30 162: 4.70 163: 5.15 164: 5.43 165: 5.43 166: 4.78 167: 4.46 168: 3.90 169: 4.57 170: 4.70 171: 4.12 172: 4.39 173: 4.83 174: 5.18 175: 3.49 176: 4.29 177: 4.79 178: 5.67 179: 10.05 180: 7.35 181: 4.06 182: 3.86 183: 6.75 184: 5.62 185: 7.16 186: 4.41 187: 4.32 188: 5.81 189: 9.21 190: 8.19 191: 6.70 192: 5.03 193: 4.07 194: 7.81 195: 9.77 196: 8.90 197: 9.38 198: 10.80 199: 11.05 200: 3.82 201: 5.04 202: 8.81 203: 9.14 204: 8.10 205: 2.32 206: 6.34 207: 2.58 208: 4.10 209: 3.37 210: 2.79 211: 1.89 212: 3.06 213: 3.03 214: 10.00 215: 5.66 216: 3.68 217: 3.60 218: 11.32 219: 11.85 220: 11.86 221: 11.94 222: 12.10 223: 12.23 224: 11.93 225: 11.46 226: 11.49 227: 13.50 228: 2.53 229: 1.82 230: 1.86 231: 1.78 232: 1.75 233: 1.76 234: 1.61 235: 1.71 236: 1.56 237: 1.75 238: 1.75 239: 1.75 240: 1.75 241: 1.69 242: 1.83 243: 1.66 244: 1.70 245: 1.68 246: 1.65 247: 1.71 248: 1.72 249: 1.65 250: 1.71 251: 1.77 252: 1.71 253: 1.78 254: 1.78 255: 1.77 256: 1.82 257: 1.81 258: 1.77 259: 1.82 260: 1.87 261: 1.83 262: 1.84 263: 1.89 264: 1.83 265: 1.88 266: 1.86 267: 1.90 IR intensities (km·mol⁻¹) 1: 1.00 2: 2.72 3: 1.42 4: 0.17 5: 5.78 6: 3.15 7: 1.70 8: 3.17 9: 13.95 10: 18.95 11: 8.76 12: 63.81 13: 0.28 14: 0.25 15: 11.19 16: 10.64 17: 0.53 18: 9.61 19: 7.49 20: 0.49 21: 15.42 22: 3.86 23: 2.63 24: 9.17 25: 5.66 26: 9.60 27: 6.14 28: 6.41 29: 19.42 30: 2.47 31: 30.63 32: 9.78 33: 2.55 34: 8.83 35: 6.70 36: 8.69 37: 6.64 38: 0.72 39: 23.15 40:101.06 41: 19.05 42: 26.12 43: 54.74 44: 39.39 45: 9.89 46: 1.01 47: 3.59 48: 47.33 49: 14.76 50: 5.63 51: 15.15 52: 0.61 53: 28.61 54: 6.27 55: 44.63 56: 18.42 57: 6.91 58: 22.44 59: 28.90 60: 3.29 61: 25.22 62: 29.24 63: 33.48 64: 25.50 65: 17.55 66: 6.55 67: 4.80 68: 22.16 69: 3.06 70: 15.66 71: 11.34 72: 38.02 73: 2.35 74:107.80 75: 10.63 76: 31.79 77: 70.82 78: 0.75 79: 6.40 80: 14.17 81: 31.46 82: 33.83 83: 9.94 84: 8.49 85: 4.63 86: 13.90 87:420.49 88: 19.86 89: 18.47 90: 2.59 91: 14.47 92: 62.34 93:131.40 94: 31.24 95: 88.06 96: 29.97 97: 96.45 98: 6.16 99: 18.71 100: 2.99 101: 49.92 102: 3.55 103:149.79 104: 26.04 105: 13.53 106: 36.95 107: 14.73 108: 12.13 109: 13.53 110: 8.77 111: 34.03 112: 7.02 113: 17.57 114: 12.03 115: 15.82 116: 17.80 117: 37.25 118: 8.01 119: 0.10 120: 0.77 121: 10.77 122:151.49 123:108.77 124: 68.82 125: 18.16 126: 0.77 127: 19.63 128: 12.05 129: 6.25 130: 8.86 131: 40.66 132: 24.56 133: 42.63 134: 21.63 135: 32.31 136: 10.95 137: 24.55 138: 8.50 139: 23.38 140: 35.43 141: 94.83 142: 40.30 143: 43.16 144: 22.16 145: 25.96 146: 26.12 147: 10.90 148: 3.18 149: 2.06 150: 14.16 151:356.22 152: 2.57 153: 50.79 154: 3.23 155: 19.15 156: 0.71 157: 40.60 158: 38.83 159: 33.31 160: 19.78 161:118.99 162: 1.44 163: 68.06 164: 59.23 165: 61.39 166: 75.79 167: 51.24 168: 30.27 169: 34.15 170: 12.35 171: 21.54 172: 13.21 173:229.82 174: 64.65 175: 92.29 176: 19.31 177: 39.45 178: 66.42 179: 5.62 180: 50.48 181: 99.79 182: 85.58 183:148.73 184:118.05 185: 12.76 186: 39.23 187: 24.89 188: 61.20 189: 16.43 190: 45.27 191: 1.04 192: 9.32 193: 3.04 194: 61.11 195: 54.52 196: 36.59 197: 2.82 198: 53.65 199:150.87 200:114.97 201:165.66 202: 81.48 203: 12.22 204: 4.25 205: 64.51 206:782.57 207: 15.03 208:174.48 209: 5.19 210: 13.38 211: 4.67 212: 56.28 213: 32.36 214:110.08 215: 58.00 216: 33.93 217: 34.07 218:174.39 219: 52.69 220: 61.88 221:113.14 222:161.21 223:203.54 224: 54.25 225: 1.94 226: 6.37 227:794.01 228: 45.77 229: 61.62 230: 68.57 231: 41.88 232:181.69 233:335.96 234: 94.51 235: 60.09 236: 44.91 237: 65.21 238: 33.20 239: 27.06 240:128.43 241: 21.51 242: 18.54 243: 50.29 244: 25.52 245: 28.09 246:305.07 247: 29.08 248: 39.66 249: 56.55 250: 15.17 251:123.39 252: 37.20 253: 58.99 254: 82.86 255: 45.54 256: 19.84 257: 51.53 258: 0.98 259: 20.50 260: 32.89 261: 11.32 262: 21.09 263: 66.68 264: 3.51 265: 87.52 266: 10.23 267: 5.11 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 5.6158135934558793 ................................................... : 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 5.62 -2.73031 ( 0.02%) -1.70417 ( 99.98%) -1.70433 2 10.99 -2.33245 ( 0.23%) -1.50526 ( 99.77%) -1.50719 3 18.17 -2.03487 ( 1.71%) -1.35643 ( 98.29%) -1.36805 4 23.02 -1.89470 ( 4.30%) -1.28629 ( 95.70%) -1.31246 5 29.33 -1.75146 ( 10.58%) -1.21458 ( 89.42%) -1.27140 6 33.12 -1.67951 ( 16.15%) -1.17854 ( 83.85%) -1.25943 7 45.79 -1.48816 ( 41.30%) -1.08258 ( 58.70%) -1.25008 8 47.87 -1.46194 ( 45.66%) -1.06942 ( 54.34%) -1.24866 9 54.44 -1.38615 ( 58.43%) -1.03133 ( 41.57%) -1.23865 10 59.25 -1.33630 ( 66.35%) -1.00625 ( 33.65%) -1.22525 11 66.12 -1.27181 ( 75.36%) -0.97376 ( 24.64%) -1.19836 12 68.85 -1.24802 ( 78.24%) -0.96176 ( 21.76%) -1.18573 13 76.17 -1.18880 ( 84.34%) -0.93185 ( 15.66%) -1.14856 14 83.82 -1.13281 ( 88.76%) -0.90350 ( 11.24%) -1.10703 15 87.88 -1.10518 ( 90.51%) -0.88949 ( 9.49%) -1.08472 16 102.83 -1.01370 ( 94.71%) -0.84294 ( 5.29%) -1.00466 17 109.03 -0.97976 ( 95.76%) -0.82560 ( 4.24%) -0.97323 18 122.57 -0.91215 ( 97.31%) -0.79091 ( 2.69%) -0.90888 19 133.30 -0.86400 ( 98.06%) -0.76606 ( 1.94%) -0.86210 20 138.14 -0.84360 ( 98.31%) -0.75549 ( 1.69%) -0.84211 21 145.33 -0.81470 ( 98.62%) -0.74047 ( 1.38%) -0.81367 22 153.95 -0.78201 ( 98.90%) -0.72340 ( 1.10%) -0.78136 23 157.61 -0.76872 ( 99.00%) -0.71644 ( 1.00%) -0.76820 24 160.72 -0.75768 ( 99.07%) -0.71064 ( 0.93%) -0.75724 25 168.68 -0.73051 ( 99.23%) -0.69632 ( 0.77%) -0.73025 26 180.17 -0.69369 ( 99.41%) -0.67680 ( 0.59%) -0.69359 27 191.87 -0.65881 ( 99.54%) -0.65816 ( 0.46%) -0.65881 28 201.03 -0.63316 ( 99.62%) -0.64434 ( 0.38%) -0.63320 29 212.78 -0.60216 ( 99.70%) -0.62751 ( 0.30%) -0.60223 30 215.29 -0.59581 ( 99.71%) -0.62405 ( 0.29%) -0.59590 31 224.08 -0.57420 ( 99.75%) -0.61219 ( 0.25%) -0.57429 32 226.56 -0.56828 ( 99.76%) -0.60893 ( 0.24%) -0.56838 33 243.47 -0.52993 ( 99.82%) -0.58761 ( 0.18%) -0.53003 34 253.46 -0.50877 ( 99.85%) -0.57570 ( 0.15%) -0.50887 35 259.41 -0.49664 ( 99.86%) -0.56882 ( 0.14%) -0.49674 36 277.98 -0.46097 ( 99.90%) -0.54834 ( 0.10%) -0.46106 37 289.05 -0.44111 ( 99.91%) -0.53676 ( 0.09%) -0.44119 38 295.03 -0.43080 ( 99.92%) -0.53070 ( 0.08%) -0.43088 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.587E+20 25391.614 158.460 158.999 ROT 0.577E+08 888.752 2.981 38.494 INT 0.338E+28 26280.367 161.441 197.492 TR 0.193E+29 1481.254 4.968 45.650 TOT 27761.6206 166.4087 243.1425 1017.3081 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.442410E-01 0.747368E+00 0.115525E+00 0.631843E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -133.848967970026 Eh :: ::.................................................:: :: total energy -134.480810991694 Eh :: :: zero point energy 0.703126895068 Eh :: :: G(RRHO) w/o ZPVE -0.071283873400 Eh :: :: G(RRHO) contrib. 0.631843021668 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 -134.480810991694 Eh | | TOTAL ENTHALPY -133.733443138139 Eh | | TOTAL FREE ENERGY -133.848967970026 Eh | | GRADIENT NORM 0.000423082443 Eh/α | | HOMO-LUMO GAP 0.219460472814 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:46:53.015 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 29.180 sec * cpu-time: 0 d, 0 h, 3 min, 48.102 sec * ratio c/w: 7.817 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.082 sec * cpu-time: 0 d, 0 h, 0 min, 0.640 sec * ratio c/w: 7.788 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 6.426 sec * cpu-time: 0 d, 0 h, 0 min, 51.364 sec * ratio c/w: 7.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 22.528 sec * cpu-time: 0 d, 0 h, 2 min, 55.098 sec * ratio c/w: 7.772 speedup