----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.103 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node309 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 111112111111112222 # atoms in fragment 1/2: 85 5 fragment masses (1/2) : 811.64 31.04 CMA distance (Bohr) : 7.523 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 146 : : # electrons 286 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -162.0473629 -0.162047E+03 0.722E+00 1.05 0.0 T 2 -161.4989522 0.548411E+00 0.101E+01 1.29 1.0 T 3 -163.3749936 -0.187604E+01 0.324E+00 1.84 1.0 T 4 -163.5416002 -0.166607E+00 0.258E+00 1.12 1.0 T 5 -163.6073384 -0.657382E-01 0.162E+00 1.46 1.0 T 6 -163.6247926 -0.174543E-01 0.565E-01 1.58 1.0 T 7 -163.6380209 -0.132283E-01 0.302E-01 1.41 1.0 T 8 -163.6418369 -0.381600E-02 0.198E-01 1.46 1.0 T 9 -163.6422223 -0.385344E-03 0.799E-02 1.45 1.0 T 10 -163.6423275 -0.105255E-03 0.317E-02 1.45 1.0 T 11 -163.6423398 -0.122574E-04 0.198E-02 1.45 1.0 T 12 -163.6423417 -0.189140E-05 0.881E-03 1.45 1.2 T 13 -163.6423427 -0.101500E-05 0.377E-03 1.45 2.8 T 14 -163.6423429 -0.238628E-06 0.304E-03 1.45 3.5 T 15 -163.6423430 -0.312157E-07 0.198E-03 1.45 5.3 T 16 -163.6423430 -0.352820E-07 0.595E-04 1.45 17.7 T 17 -163.6423430 -0.323587E-08 0.351E-04 1.45 30.0 T *** convergence criteria satisfied after 17 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8666724 -23.5834 ... ... ... ... 137 2.0000 -0.4407159 -11.9925 138 2.0000 -0.4375705 -11.9069 139 2.0000 -0.4312817 -11.7358 140 2.0000 -0.4296506 -11.6914 141 2.0000 -0.4237417 -11.5306 142 2.0000 -0.4231372 -11.5141 143 2.0000 -0.4205512 -11.4438 (HOMO) 144 -0.3673429 -9.9959 (LUMO) 145 -0.3524387 -9.5903 146 -0.3398990 -9.2491 147 -0.3332618 -9.0685 148 -0.3235188 -8.8034 ... ... ... 260 1.5616515 42.4947 ------------------------------------------------------------- HL-Gap 0.0532083 Eh 1.4479 eV Fermi-level -0.3938911 Eh -10.7183 eV SCC (total) 0 d, 0 h, 0 min, 0.258 sec SCC setup ... 0 min, 0.003 sec ( 1.236%) Dispersion ... 0 min, 0.003 sec ( 1.055%) classical contributions ... 0 min, 0.000 sec ( 0.124%) integral evaluation ... 0 min, 0.011 sec ( 4.235%) iterations ... 0 min, 0.199 sec ( 77.261%) molecular gradient ... 0 min, 0.040 sec ( 15.544%) printout ... 0 min, 0.001 sec ( 0.525%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.770469883618 Eh :: :: total w/o Gsasa/hb -161.731809279139 Eh :: :: gradient norm 0.101691446715 Eh/a0 :: :: HOMO-LUMO gap 1.447871222443 eV :: ::.................................................:: :: SCC energy -163.642343008552 Eh :: :: -> isotropic ES 0.392759476067 Eh :: :: -> anisotropic ES -0.034907989593 Eh :: :: -> anisotropic XC 0.059805990369 Eh :: :: -> dispersion -0.137172013622 Eh :: :: -> Gsolv -0.116780825483 Eh :: :: -> Gelec -0.078120221003 Eh :: :: -> Gsasa -0.043184484351 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.864282151131 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 270 : : ANC micro-cycles 20 : : degrees of freedom 264 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9692913221864909E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010132 0.010227 0.010293 0.010360 0.010448 0.010603 0.010737 0.010790 0.010854 0.011162 0.011453 Highest eigenvalues 2.089402 2.097898 2.105659 2.220834 2.243315 2.275094 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -163.6423430 -0.163642E+03 0.137E-04 1.45 0.0 T 2 -163.6423430 0.137075E-08 0.336E-04 1.45 31.3 T 3 -163.6423430 -0.180765E-08 0.369E-05 1.45 285.6 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.040 sec * total energy : -161.7704699 Eh change -0.2468482E-08 Eh gradient norm : 0.1016916 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4010460 α lambda -0.2102275E-01 maximum displ.: 0.0878215 α in ANC's #48, #52, #81, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -163.7380434 -0.163738E+03 0.294E-01 1.58 0.0 T 2 -163.7353754 0.266802E-02 0.446E-01 1.56 1.0 T 3 -163.7391154 -0.373998E-02 0.137E-01 1.58 1.0 T 4 -163.7392217 -0.106350E-03 0.107E-01 1.58 1.0 T 5 -163.7392336 -0.119164E-04 0.281E-02 1.58 1.0 T 6 -163.7392469 -0.132078E-04 0.145E-02 1.58 1.0 T 7 -163.7392488 -0.198851E-05 0.658E-03 1.58 1.6 T 8 -163.7392496 -0.787388E-06 0.436E-03 1.58 2.4 T 9 -163.7392501 -0.460540E-06 0.253E-03 1.58 4.2 T 10 -163.7392502 -0.136278E-06 0.139E-03 1.58 7.6 T 11 -163.7392503 -0.263374E-07 0.346E-04 1.58 30.5 T 12 -163.7392503 -0.143342E-08 0.171E-04 1.58 61.5 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.040 sec * total energy : -161.7853416 Eh change -0.1487172E-01 Eh gradient norm : 0.0455114 Eh/α predicted -0.1221709E-01 ( -17.85%) displ. norm : 0.4784637 α lambda -0.9666706E-02 maximum displ.: 0.1497351 α in ANC's #14, #48, #15, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -163.8022463 -0.163802E+03 0.234E-01 1.67 0.0 T 2 -163.8007364 0.150988E-02 0.375E-01 1.65 1.0 T 3 -163.8029926 -0.225620E-02 0.971E-02 1.67 1.0 T 4 -163.8030200 -0.274086E-04 0.797E-02 1.67 1.0 T 5 -163.8030243 -0.424864E-05 0.238E-02 1.67 1.0 T 6 -163.8030334 -0.907943E-05 0.124E-02 1.67 1.0 T 7 -163.8030346 -0.127027E-05 0.564E-03 1.67 1.9 T 8 -163.8030350 -0.364549E-06 0.401E-03 1.67 2.6 T 9 -163.8030353 -0.301485E-06 0.270E-03 1.67 3.9 T 10 -163.8030355 -0.154495E-06 0.102E-03 1.67 10.3 T 11 -163.8030355 -0.141793E-07 0.352E-04 1.67 30.0 T 12 -163.8030355 -0.167637E-08 0.194E-04 1.67 54.3 T SCC iter. ... 0 min, 0.136 sec gradient ... 0 min, 0.040 sec * total energy : -161.7916025 Eh change -0.6260901E-02 Eh gradient norm : 0.0197438 Eh/α predicted -0.5939843E-02 ( -5.13%) displ. norm : 0.4765686 α lambda -0.3898573E-02 maximum displ.: 0.1948189 α in ANC's #14, #15, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -163.8140087 -0.163814E+03 0.195E-01 1.73 0.0 T 2 -163.8133950 0.613710E-03 0.301E-01 1.72 1.0 T 3 -163.8144070 -0.101198E-02 0.632E-02 1.73 1.0 T 4 -163.8144106 -0.366012E-05 0.627E-02 1.73 1.0 T 5 -163.8144169 -0.624323E-05 0.232E-02 1.73 1.0 T 6 -163.8144240 -0.717645E-05 0.925E-03 1.73 1.1 T 7 -163.8144249 -0.897476E-06 0.407E-03 1.73 2.6 T 8 -163.8144252 -0.207376E-06 0.235E-03 1.73 4.5 T 9 -163.8144252 -0.439905E-07 0.199E-03 1.73 5.3 T 10 -163.8144253 -0.872172E-07 0.584E-04 1.73 18.0 T 11 -163.8144253 -0.763194E-08 0.306E-04 1.73 34.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -161.7946172 Eh change -0.3014704E-02 Eh gradient norm : 0.0187329 Eh/α predicted -0.2392007E-02 ( -20.66%) displ. norm : 0.6562537 α lambda -0.4036830E-02 maximum displ.: 0.2819727 α in ANC's #14, #15, #27, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -163.8121092 -0.163812E+03 0.291E-01 1.77 0.0 T 2 -163.8117691 0.340144E-03 0.484E-01 1.78 1.0 T 3 -163.8124172 -0.648140E-03 0.759E-02 1.77 1.0 T 4 -163.8123692 0.479585E-04 0.643E-02 1.78 1.0 T 5 -163.8124148 -0.455080E-04 0.210E-02 1.77 1.0 T 6 -163.8124322 -0.173944E-04 0.151E-02 1.77 1.0 T 7 -163.8124357 -0.358878E-05 0.407E-03 1.77 2.6 T 8 -163.8124359 -0.143285E-06 0.309E-03 1.77 3.4 T 9 -163.8124362 -0.304035E-06 0.149E-03 1.77 7.1 T 10 -163.8124362 -0.138698E-07 0.945E-04 1.77 11.2 T 11 -163.8124362 -0.512335E-08 0.398E-04 1.77 26.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -161.7965527 Eh change -0.1935509E-02 Eh gradient norm : 0.0272785 Eh/α predicted -0.2887724E-02 ( 49.20%) displ. norm : 0.5517560 α lambda -0.4683510E-02 maximum displ.: 0.2608451 α in ANC's #14, #15, #46, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -163.8039330 -0.163804E+03 0.181E-01 1.76 0.0 T 2 -163.8035092 0.423848E-03 0.260E-01 1.74 1.0 T 3 -163.8042755 -0.766352E-03 0.843E-02 1.76 1.0 T 4 -163.8042893 -0.137963E-04 0.733E-02 1.75 1.0 T 5 -163.8042998 -0.104682E-04 0.346E-02 1.75 1.0 T 6 -163.8043085 -0.868521E-05 0.861E-03 1.76 1.2 T 7 -163.8043086 -0.128725E-06 0.412E-03 1.76 2.6 T 8 -163.8043087 -0.896071E-07 0.325E-03 1.76 3.2 T 9 -163.8043089 -0.182682E-06 0.172E-03 1.76 6.1 T 10 -163.8043089 -0.261219E-07 0.845E-04 1.76 12.5 T 11 -163.8043089 -0.141394E-07 0.469E-04 1.76 22.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -161.7985628 Eh change -0.2010065E-02 Eh gradient norm : 0.0237127 Eh/α predicted -0.3054666E-02 ( 51.97%) displ. norm : 0.2990667 α lambda -0.1684683E-02 maximum displ.: 0.1421715 α in ANC's #14, #15, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -163.8107238 -0.163811E+03 0.873E-02 1.79 0.0 T 2 -163.8106522 0.715700E-04 0.138E-01 1.80 1.0 T 3 -163.8107682 -0.116025E-03 0.370E-02 1.80 1.0 T 4 -163.8107681 0.924285E-07 0.273E-02 1.80 1.0 T 5 -163.8107711 -0.294707E-05 0.128E-02 1.80 1.0 T 6 -163.8107721 -0.103446E-05 0.395E-03 1.80 2.7 T 7 -163.8107722 -0.396600E-07 0.151E-03 1.80 7.0 T 8 -163.8107722 0.639344E-08 0.135E-03 1.80 7.8 T 9 -163.8107722 -0.273193E-07 0.519E-04 1.80 20.3 T 10 -163.8107722 -0.210972E-08 0.193E-04 1.80 54.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.7997431 Eh change -0.1180322E-02 Eh gradient norm : 0.0146914 Eh/α predicted -0.9176820E-03 ( -22.25%) displ. norm : 0.4474529 α lambda -0.1486170E-02 maximum displ.: 0.2214764 α in ANC's #14, #15, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -163.8166207 -0.163817E+03 0.134E-01 1.84 0.0 T 2 -163.8165310 0.896454E-04 0.219E-01 1.85 1.0 T 3 -163.8166903 -0.159271E-03 0.479E-02 1.84 1.0 T 4 -163.8166799 0.104155E-04 0.296E-02 1.84 1.0 T 5 -163.8166935 -0.136501E-04 0.151E-02 1.84 1.0 T 6 -163.8166961 -0.258617E-05 0.326E-03 1.84 3.2 T 7 -163.8166961 0.928210E-08 0.224E-03 1.84 4.7 T 8 -163.8166962 -0.604319E-07 0.125E-03 1.84 8.4 T 9 -163.8166962 -0.564829E-07 0.783E-04 1.84 13.5 T 10 -163.8166962 -0.635225E-08 0.298E-04 1.84 35.4 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8007443 Eh change -0.1001218E-02 Eh gradient norm : 0.0093263 Eh/α predicted -0.8918629E-03 ( -10.92%) displ. norm : 0.4102030 α lambda -0.9007437E-03 maximum displ.: 0.1848983 α in ANC's #14, #11, #15, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -163.8202877 -0.163820E+03 0.778E-02 1.86 0.0 T 2 -163.8203018 -0.140873E-04 0.584E-02 1.87 1.0 T 3 -163.8203009 0.841804E-06 0.576E-02 1.87 1.0 T 4 -163.8203077 -0.676566E-05 0.204E-02 1.87 1.0 T 5 -163.8203141 -0.638420E-05 0.662E-03 1.87 1.6 T 6 -163.8203144 -0.306617E-06 0.278E-03 1.87 3.8 T 7 -163.8203144 -0.368736E-07 0.172E-03 1.87 6.1 T 8 -163.8203144 -0.524673E-08 0.752E-04 1.87 14.0 T 9 -163.8203144 -0.689718E-08 0.811E-04 1.87 13.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -161.8013668 Eh change -0.6225066E-03 Eh gradient norm : 0.0069871 Eh/α predicted -0.5261593E-03 ( -15.48%) displ. norm : 0.4741315 α lambda -0.7244034E-03 maximum displ.: 0.2130528 α in ANC's #11, #14, #15, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -163.8159573 -0.163816E+03 0.124E-01 1.90 0.0 T 2 -163.8158503 0.106983E-03 0.171E-01 1.90 1.0 T 3 -163.8160500 -0.199677E-03 0.546E-02 1.90 1.0 T 4 -163.8160459 0.402685E-05 0.542E-02 1.90 1.0 T 5 -163.8160553 -0.942444E-05 0.159E-02 1.90 1.0 T 6 -163.8160583 -0.290379E-05 0.420E-03 1.90 2.5 T 7 -163.8160584 -0.112192E-06 0.286E-03 1.90 3.7 T 8 -163.8160584 -0.756291E-07 0.162E-03 1.90 6.5 T 9 -163.8160585 -0.319038E-07 0.105E-03 1.90 10.0 T 10 -163.8160585 -0.183080E-07 0.387E-04 1.90 27.3 T 11 -163.8160585 -0.140673E-08 0.205E-04 1.90 51.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -161.8017142 Eh change -0.3473705E-03 Eh gradient norm : 0.0133132 Eh/α predicted -0.4436264E-03 ( 27.71%) displ. norm : 0.2947588 α lambda -0.6699826E-03 maximum displ.: 0.1496860 α in ANC's #11, #5, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -163.8189271 -0.163819E+03 0.624E-02 1.90 0.0 T 2 -163.8189238 0.328614E-05 0.585E-02 1.90 1.0 T 3 -163.8189315 -0.772128E-05 0.418E-02 1.90 1.0 T 4 -163.8189334 -0.184916E-05 0.212E-02 1.90 1.0 T 5 -163.8189369 -0.351580E-05 0.490E-03 1.90 2.2 T 6 -163.8189371 -0.229930E-06 0.244E-03 1.90 4.3 T 7 -163.8189372 -0.154454E-07 0.105E-03 1.90 10.0 T 8 -163.8189372 -0.117831E-07 0.632E-04 1.90 16.7 T 9 -163.8189372 -0.999250E-09 0.337E-04 1.90 31.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -161.8021250 Eh change -0.4108442E-03 Eh gradient norm : 0.0082284 Eh/α predicted -0.3640981E-03 ( -11.38%) displ. norm : 0.3066098 α lambda -0.4410653E-03 maximum displ.: 0.1476718 α in ANC's #11, #5, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -163.8212116 -0.163821E+03 0.659E-02 1.90 0.0 T 2 -163.8211975 0.141034E-04 0.859E-02 1.91 1.0 T 3 -163.8212264 -0.289376E-04 0.320E-02 1.91 1.0 T 4 -163.8212240 0.244945E-05 0.242E-02 1.91 1.0 T 5 -163.8212279 -0.396925E-05 0.457E-03 1.91 2.3 T 6 -163.8212285 -0.529923E-06 0.206E-03 1.91 5.1 T 7 -163.8212285 -0.338396E-07 0.146E-03 1.91 7.2 T 8 -163.8212285 -0.106002E-07 0.660E-04 1.91 16.0 T 9 -163.8212285 -0.241366E-08 0.350E-04 1.91 30.1 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8024113 Eh change -0.2862751E-03 Eh gradient norm : 0.0088699 Eh/α predicted -0.2412784E-03 ( -15.72%) displ. norm : 0.4287871 α lambda -0.5363138E-03 maximum displ.: 0.1908943 α in ANC's #11, #5, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -163.8215974 -0.163822E+03 0.106E-01 1.92 0.0 T 2 -163.8215029 0.944602E-04 0.151E-01 1.92 1.0 T 3 -163.8216493 -0.146363E-03 0.458E-02 1.92 1.0 T 4 -163.8216462 0.310328E-05 0.475E-02 1.92 1.0 T 5 -163.8216531 -0.692306E-05 0.900E-03 1.92 1.2 T 6 -163.8216545 -0.135357E-05 0.355E-03 1.92 3.0 T 7 -163.8216545 -0.724784E-07 0.219E-03 1.92 4.8 T 8 -163.8216546 -0.452933E-07 0.762E-04 1.92 13.8 T 9 -163.8216546 -0.135753E-08 0.608E-04 1.92 17.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -161.8027217 Eh change -0.3103523E-03 Eh gradient norm : 0.0085504 Eh/α predicted -0.3174647E-03 ( 2.29%) displ. norm : 0.3274372 α lambda -0.3200973E-03 maximum displ.: 0.1369935 α in ANC's #11, #5, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -163.8191598 -0.163819E+03 0.705E-02 1.93 0.0 T 2 -163.8191505 0.929171E-05 0.844E-02 1.93 1.0 T 3 -163.8191715 -0.209445E-04 0.352E-02 1.93 1.0 T 4 -163.8191700 0.149174E-05 0.169E-02 1.93 1.0 T 5 -163.8191735 -0.346737E-05 0.327E-03 1.93 3.2 T 6 -163.8191737 -0.201723E-06 0.139E-03 1.93 7.6 T 7 -163.8191737 0.242142E-08 0.164E-03 1.93 6.4 T 8 -163.8191737 -0.568774E-07 0.681E-04 1.93 15.5 T 9 -163.8191737 -0.653313E-08 0.366E-04 1.93 28.8 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.040 sec * total energy : -161.8029193 Eh change -0.1976404E-03 Eh gradient norm : 0.0087847 Eh/α predicted -0.1772112E-03 ( -10.34%) displ. norm : 0.2775203 α lambda -0.3072068E-03 maximum displ.: 0.1018943 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -163.8217353 -0.163822E+03 0.520E-02 1.92 0.0 T 2 -163.8217336 0.167150E-05 0.614E-02 1.93 1.0 T 3 -163.8217498 -0.161775E-04 0.293E-02 1.93 1.0 T 4 -163.8217476 0.218725E-05 0.182E-02 1.93 1.0 T 5 -163.8217512 -0.360803E-05 0.728E-03 1.93 1.4 T 6 -163.8217517 -0.518515E-06 0.162E-03 1.93 6.5 T 7 -163.8217517 -0.175879E-07 0.104E-03 1.93 10.1 T 8 -163.8217517 -0.209556E-08 0.706E-04 1.93 14.9 T 9 -163.8217517 -0.263606E-08 0.387E-04 1.93 27.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -161.8031418 Eh change -0.2225144E-03 Eh gradient norm : 0.0076594 Eh/α predicted -0.1654386E-03 ( -25.65%) displ. norm : 0.4519596 α lambda -0.3783325E-03 maximum displ.: 0.1754104 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -163.8195780 -0.163820E+03 0.868E-02 1.95 0.0 T 2 -163.8195772 0.810107E-06 0.719E-02 1.95 1.0 T 3 -163.8195838 -0.665584E-05 0.613E-02 1.95 1.0 T 4 -163.8195922 -0.835522E-05 0.246E-02 1.95 1.0 T 5 -163.8195975 -0.536279E-05 0.555E-03 1.95 1.9 T 6 -163.8195980 -0.425888E-06 0.195E-03 1.95 5.4 T 7 -163.8195980 -0.442342E-07 0.149E-03 1.95 7.1 T 8 -163.8195980 -0.842377E-08 0.842E-04 1.95 12.5 T 9 -163.8195980 -0.607145E-08 0.359E-04 1.95 29.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8033833 Eh change -0.2414686E-03 Eh gradient norm : 0.0085504 Eh/α predicted -0.2278104E-03 ( -5.66%) displ. norm : 0.3219509 α lambda -0.2717763E-03 maximum displ.: 0.1302422 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -163.8217635 -0.163822E+03 0.539E-02 1.94 0.0 T 2 -163.8217689 -0.531799E-05 0.438E-02 1.94 1.0 T 3 -163.8217694 -0.560605E-06 0.450E-02 1.94 1.0 T 4 -163.8217733 -0.388485E-05 0.121E-02 1.95 1.0 T 5 -163.8217776 -0.430155E-05 0.470E-03 1.95 2.2 T 6 -163.8217777 -0.874978E-07 0.182E-03 1.95 5.8 T 7 -163.8217777 -0.332911E-07 0.127E-03 1.95 8.3 T 8 -163.8217777 -0.543920E-08 0.689E-04 1.95 15.3 T 9 -163.8217777 -0.285229E-08 0.268E-04 1.95 39.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8035510 Eh change -0.1676618E-03 Eh gradient norm : 0.0056528 Eh/α predicted -0.1499747E-03 ( -10.55%) displ. norm : 0.3224989 α lambda -0.1691518E-03 maximum displ.: 0.1363015 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -163.8215386 -0.163822E+03 0.550E-02 1.96 0.0 T 2 -163.8215325 0.602567E-05 0.390E-02 1.95 1.0 T 3 -163.8215024 0.301090E-04 0.543E-02 1.96 1.0 T 4 -163.8215417 -0.392783E-04 0.226E-02 1.95 1.0 T 5 -163.8215485 -0.683844E-05 0.384E-03 1.95 2.7 T 6 -163.8215489 -0.333638E-06 0.204E-03 1.95 5.2 T 7 -163.8215489 -0.215656E-07 0.110E-03 1.95 9.6 T 8 -163.8215489 -0.122832E-07 0.465E-04 1.95 22.7 T 9 -163.8215489 -0.189345E-09 0.422E-04 1.95 25.0 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8036712 Eh change -0.1202712E-03 Eh gradient norm : 0.0038229 Eh/α predicted -0.9337249E-04 ( -22.37%) displ. norm : 0.2955143 α lambda -0.1320258E-03 maximum displ.: 0.1251667 α in ANC's #5, #1, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -163.8215700 -0.163822E+03 0.493E-02 1.96 0.0 T 2 -163.8215625 0.747386E-05 0.413E-02 1.96 1.0 T 3 -163.8215657 -0.319867E-05 0.384E-02 1.96 1.0 T 4 -163.8215755 -0.972383E-05 0.236E-02 1.96 1.0 T 5 -163.8215783 -0.281011E-05 0.369E-03 1.96 2.9 T 6 -163.8215785 -0.233062E-06 0.181E-03 1.96 5.8 T 7 -163.8215785 -0.222212E-07 0.100E-03 1.96 10.5 T 8 -163.8215785 -0.207602E-07 0.447E-04 1.96 23.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8037542 Eh change -0.8294819E-04 Eh gradient norm : 0.0036081 Eh/α predicted -0.7177880E-04 ( -13.47%) displ. norm : 0.1735163 α lambda -0.8501493E-04 maximum displ.: 0.0671420 α in ANC's #1, #2, #5, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -163.8245320 -0.163825E+03 0.342E-02 1.96 0.0 T 2 -163.8245332 -0.120808E-05 0.317E-02 1.95 1.0 T 3 -163.8245350 -0.186095E-05 0.223E-02 1.95 1.0 T 4 -163.8245352 -0.119004E-06 0.110E-02 1.95 1.0 T 5 -163.8245361 -0.897270E-06 0.238E-03 1.95 4.4 T 6 -163.8245361 -0.441271E-07 0.165E-03 1.95 6.4 T 7 -163.8245361 -0.178590E-07 0.726E-04 1.95 14.5 T 8 -163.8245361 -0.301716E-08 0.315E-04 1.95 33.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8037884 Eh change -0.3425304E-04 Eh gradient norm : 0.0052131 Eh/α predicted -0.4379109E-04 ( 27.85%) displ. norm : 0.1741708 α lambda -0.7030006E-04 maximum displ.: 0.0688007 α in ANC's #1, #5, #8, ... * RMSD in coord.: 0.5861646 α energy gain -0.3331854E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9936476242912554E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010137 0.010170 0.010349 0.010397 0.010499 0.010597 0.010778 0.010870 0.010965 0.011234 0.011384 Highest eigenvalues 2.174090 2.189745 2.234396 2.326703 2.347990 2.405383 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -163.8219698 -0.163822E+03 0.381E-02 1.96 0.0 T 2 -163.8219437 0.260390E-04 0.527E-02 1.96 1.0 T 3 -163.8219798 -0.360571E-04 0.213E-02 1.96 1.0 T 4 -163.8219768 0.294960E-05 0.190E-02 1.96 1.0 T 5 -163.8219807 -0.390429E-05 0.315E-03 1.96 3.3 T 6 -163.8219808 -0.911533E-07 0.138E-03 1.96 7.6 T 7 -163.8219809 -0.265081E-07 0.704E-04 1.96 15.0 T 8 -163.8219809 -0.121165E-07 0.390E-04 1.96 27.0 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -161.8038325 Eh change -0.4409521E-04 Eh gradient norm : 0.0034559 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0437663 α lambda -0.3565488E-04 maximum displ.: 0.0211032 α in ANC's #3, #12, #7, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -163.8226045 -0.163823E+03 0.159E-02 1.96 0.0 T 2 -163.8226035 0.970127E-06 0.231E-02 1.96 1.0 T 3 -163.8226055 -0.198486E-05 0.575E-03 1.96 1.8 T 4 -163.8226054 0.146687E-06 0.555E-03 1.96 1.9 T 5 -163.8226056 -0.202778E-06 0.130E-03 1.96 8.1 T 6 -163.8226056 -0.226185E-07 0.527E-04 1.96 20.0 T 7 -163.8226056 -0.964832E-09 0.252E-04 1.96 41.9 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.040 sec * total energy : -161.8038587 Eh change -0.2615532E-04 Eh gradient norm : 0.0021709 Eh/α predicted -0.2052797E-04 ( -21.52%) displ. norm : 0.1502628 α lambda -0.1130345E-03 maximum displ.: 0.0734878 α in ANC's #3, #12, #10, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -163.8239663 -0.163824E+03 0.598E-02 1.94 0.0 T 2 -163.8239437 0.225536E-04 0.874E-02 1.94 1.0 T 3 -163.8239807 -0.369861E-04 0.224E-02 1.95 1.0 T 4 -163.8239790 0.166969E-05 0.251E-02 1.95 1.0 T 5 -163.8239816 -0.260459E-05 0.373E-03 1.95 2.8 T 6 -163.8239818 -0.154132E-06 0.227E-03 1.95 4.6 T 7 -163.8239818 -0.983394E-08 0.892E-04 1.95 11.8 T 8 -163.8239818 -0.477374E-08 0.498E-04 1.95 21.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8038522 Eh change 0.6463742E-05 Eh gradient norm : 0.0073156 Eh/α predicted -0.5779355E-04 (-994.12%) displ. norm : 0.0294865 α lambda -0.1040621E-03 maximum displ.: 0.0102532 α in ANC's #33, #32, #51, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -163.8229459 -0.163823E+03 0.226E-02 1.96 0.0 T 2 -163.8229408 0.502536E-05 0.299E-02 1.95 1.0 T 3 -163.8229492 -0.833977E-05 0.989E-03 1.95 1.1 T 4 -163.8229492 -0.450079E-07 0.103E-02 1.95 1.0 T 5 -163.8229495 -0.269823E-06 0.208E-03 1.95 5.1 T 6 -163.8229495 -0.358353E-07 0.104E-03 1.95 10.1 T 7 -163.8229495 -0.130902E-08 0.497E-04 1.95 21.2 T 8 -163.8229495 -0.149174E-08 0.207E-04 1.95 50.9 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -161.8039138 Eh change -0.6156307E-04 Eh gradient norm : 0.0027810 Eh/α predicted -0.5207824E-04 ( -15.41%) displ. norm : 0.0551165 α lambda -0.2668507E-04 maximum displ.: 0.0324461 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -163.8223345 -0.163822E+03 0.114E-02 1.96 0.0 T 2 -163.8223339 0.551462E-06 0.121E-02 1.96 1.0 T 3 -163.8223348 -0.885075E-06 0.739E-03 1.96 1.4 T 4 -163.8223348 -0.274753E-07 0.532E-03 1.96 2.0 T 5 -163.8223350 -0.155737E-06 0.113E-03 1.96 9.4 T 6 -163.8223350 -0.840944E-08 0.423E-04 1.96 24.9 T 7 -163.8223350 -0.556724E-09 0.177E-04 1.96 59.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.040 sec * total energy : -161.8039360 Eh change -0.2223453E-04 Eh gradient norm : 0.0013900 Eh/α predicted -0.1338371E-04 ( -39.81%) displ. norm : 0.2507092 α lambda -0.5480446E-04 maximum displ.: 0.1413070 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -163.8209667 -0.163821E+03 0.534E-02 1.96 0.0 T 2 -163.8209599 0.685519E-05 0.602E-02 1.96 1.0 T 3 -163.8209717 -0.118481E-04 0.289E-02 1.96 1.0 T 4 -163.8209720 -0.228600E-06 0.234E-02 1.96 1.0 T 5 -163.8209734 -0.142404E-05 0.478E-03 1.96 2.2 T 6 -163.8209735 -0.124710E-06 0.163E-03 1.96 6.5 T 7 -163.8209735 -0.102637E-07 0.840E-04 1.96 12.6 T 8 -163.8209735 -0.390358E-08 0.537E-04 1.96 19.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -161.8039898 Eh change -0.5373889E-04 Eh gradient norm : 0.0036255 Eh/α predicted -0.2816923E-04 ( -47.58%) displ. norm : 0.1353265 α lambda -0.3359698E-04 maximum displ.: 0.0793620 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -163.8211875 -0.163821E+03 0.284E-02 1.96 0.0 T 2 -163.8211863 0.124073E-05 0.315E-02 1.96 1.0 T 3 -163.8211888 -0.253053E-05 0.139E-02 1.96 1.0 T 4 -163.8211885 0.253418E-06 0.115E-02 1.96 1.0 T 5 -163.8211891 -0.571670E-06 0.193E-03 1.96 5.5 T 6 -163.8211891 -0.290148E-07 0.641E-04 1.96 16.4 T 7 -163.8211891 -0.114284E-08 0.364E-04 1.96 29.0 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.040 sec * total energy : -161.8040189 Eh change -0.2914525E-04 Eh gradient norm : 0.0031521 Eh/α predicted -0.1710739E-04 ( -41.30%) displ. norm : 0.2037328 α lambda -0.5168852E-04 maximum displ.: 0.1222965 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -163.8220738 -0.163822E+03 0.408E-02 1.95 0.0 T 2 -163.8220714 0.249081E-05 0.432E-02 1.95 1.0 T 3 -163.8220769 -0.556653E-05 0.196E-02 1.95 1.0 T 4 -163.8220760 0.934609E-06 0.193E-02 1.95 1.0 T 5 -163.8220777 -0.168621E-05 0.421E-03 1.95 2.5 T 6 -163.8220778 -0.996372E-07 0.898E-04 1.95 11.7 T 7 -163.8220778 -0.402386E-08 0.651E-04 1.95 16.2 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.040 sec * total energy : -161.8040597 Eh change -0.4077048E-04 Eh gradient norm : 0.0016734 Eh/α predicted -0.2692086E-04 ( -33.97%) displ. norm : 0.2938512 α lambda -0.3825306E-04 maximum displ.: 0.1824761 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -163.8228031 -0.163823E+03 0.545E-02 1.95 0.0 T 2 -163.8227993 0.380700E-05 0.559E-02 1.95 1.0 T 3 -163.8228087 -0.939610E-05 0.270E-02 1.95 1.0 T 4 -163.8228070 0.171558E-05 0.275E-02 1.95 1.0 T 5 -163.8228103 -0.330862E-05 0.606E-03 1.95 1.7 T 6 -163.8228105 -0.190792E-06 0.130E-03 1.95 8.1 T 7 -163.8228105 -0.114453E-07 0.805E-04 1.95 13.1 T 8 -163.8228105 -0.309640E-08 0.638E-04 1.95 16.5 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -161.8040998 Eh change -0.4008666E-04 Eh gradient norm : 0.0016071 Eh/α predicted -0.1986293E-04 ( -50.45%) displ. norm : 0.1577788 α lambda -0.2170599E-04 maximum displ.: 0.1018996 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -163.8230778 -0.163823E+03 0.255E-02 1.95 0.0 T 2 -163.8230775 0.354952E-06 0.254E-02 1.95 1.0 T 3 -163.8230792 -0.169319E-05 0.134E-02 1.95 1.0 T 4 -163.8230789 0.297402E-06 0.129E-02 1.95 1.0 T 5 -163.8230795 -0.645836E-06 0.248E-03 1.95 4.3 T 6 -163.8230796 -0.385354E-07 0.739E-04 1.95 14.3 T 7 -163.8230796 -0.299138E-08 0.281E-04 1.95 37.5 T SCC iter. ... 0 min, 0.081 sec gradient ... 0 min, 0.040 sec * total energy : -161.8041285 Eh change -0.2872082E-04 Eh gradient norm : 0.0016571 Eh/α predicted -0.1097417E-04 ( -61.79%) displ. norm : 0.2385066 α lambda -0.4209465E-04 maximum displ.: 0.1464756 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -163.8231941 -0.163823E+03 0.372E-02 1.96 0.0 T 2 -163.8231946 -0.517554E-06 0.367E-02 1.96 1.0 T 3 -163.8231976 -0.298699E-05 0.192E-02 1.96 1.0 T 4 -163.8231969 0.625747E-06 0.166E-02 1.96 1.0 T 5 -163.8231980 -0.107918E-05 0.249E-03 1.96 4.2 T 6 -163.8231981 -0.683568E-07 0.141E-03 1.96 7.5 T 7 -163.8231981 -0.156331E-07 0.582E-04 1.96 18.1 T 8 -163.8231981 -0.403986E-09 0.352E-04 1.96 30.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8041816 Eh change -0.5317451E-04 Eh gradient norm : 0.0019928 Eh/α predicted -0.2158259E-04 ( -59.41%) displ. norm : 0.4076452 α lambda -0.6257770E-04 maximum displ.: 0.2498844 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -163.8214710 -0.163821E+03 0.597E-02 1.97 0.0 T 2 -163.8214678 0.314749E-05 0.514E-02 1.96 1.0 T 3 -163.8214762 -0.837009E-05 0.343E-02 1.96 1.0 T 4 -163.8214764 -0.159405E-06 0.340E-02 1.96 1.0 T 5 -163.8214818 -0.543758E-05 0.566E-03 1.96 1.9 T 6 -163.8214821 -0.314989E-06 0.215E-03 1.96 4.9 T 7 -163.8214821 -0.173456E-07 0.779E-04 1.96 13.5 T 8 -163.8214821 0.150988E-07 0.849E-04 1.96 12.4 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8042550 Eh change -0.7330702E-04 Eh gradient norm : 0.0021787 Eh/α predicted -0.3360233E-04 ( -54.16%) displ. norm : 0.3138732 α lambda -0.5973633E-04 maximum displ.: 0.1946783 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -163.8209404 -0.163821E+03 0.456E-02 1.97 0.0 T 2 -163.8209330 0.738565E-05 0.446E-02 1.96 1.0 T 3 -163.8209437 -0.106457E-04 0.296E-02 1.97 1.0 T 4 -163.8209465 -0.288367E-05 0.228E-02 1.97 1.0 T 5 -163.8209477 -0.117379E-05 0.488E-03 1.97 2.2 T 6 -163.8209480 -0.334287E-06 0.158E-03 1.97 6.7 T 7 -163.8209481 -0.733544E-08 0.638E-04 1.97 16.5 T 8 -163.8209480 0.792278E-08 0.762E-04 1.97 13.8 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -161.8043077 Eh change -0.5276936E-04 Eh gradient norm : 0.0023044 Eh/α predicted -0.3281588E-04 ( -37.81%) displ. norm : 0.4387329 α lambda -0.8677925E-04 maximum displ.: 0.2734754 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -163.8202204 -0.163820E+03 0.653E-02 1.97 0.0 T 2 -163.8201905 0.299363E-04 0.767E-02 1.97 1.0 T 3 -163.8202340 -0.434789E-04 0.404E-02 1.97 1.0 T 4 -163.8202364 -0.247426E-05 0.283E-02 1.97 1.0 T 5 -163.8202390 -0.256959E-05 0.739E-03 1.97 1.4 T 6 -163.8202398 -0.778692E-06 0.226E-03 1.97 4.7 T 7 -163.8202398 -0.558305E-08 0.101E-03 1.97 10.4 T 8 -163.8202398 0.236787E-08 0.103E-03 1.97 10.2 T 9 -163.8202398 -0.231865E-07 0.316E-04 1.97 33.3 T 10 -163.8202398 -0.488001E-10 0.197E-04 1.97 53.4 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.040 sec * total energy : -161.8043850 Eh change -0.7724120E-04 Eh gradient norm : 0.0024296 Eh/α predicted -0.5174399E-04 ( -33.01%) displ. norm : 0.5378012 α lambda -0.1176494E-03 maximum displ.: 0.3387460 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -163.8192242 -0.163819E+03 0.842E-02 1.98 0.0 T 2 -163.8191580 0.661849E-04 0.114E-01 1.97 1.0 T 3 -163.8192545 -0.964823E-04 0.460E-02 1.98 1.0 T 4 -163.8192528 0.164009E-05 0.343E-02 1.98 1.0 T 5 -163.8192586 -0.579315E-05 0.939E-03 1.97 1.1 T 6 -163.8192596 -0.102478E-05 0.297E-03 1.97 3.5 T 7 -163.8192596 -0.185696E-08 0.137E-03 1.97 7.7 T 8 -163.8192597 -0.140379E-07 0.121E-03 1.97 8.7 T 9 -163.8192597 -0.272431E-07 0.399E-04 1.97 26.4 T 10 -163.8192597 -0.606548E-09 0.238E-04 1.97 44.3 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8044906 Eh change -0.1056203E-03 Eh gradient norm : 0.0029809 Eh/α predicted -0.7584266E-04 ( -28.19%) displ. norm : 0.6010608 α lambda -0.1612730E-03 maximum displ.: 0.3819556 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -163.8185874 -0.163819E+03 0.100E-01 1.98 0.0 T 2 -163.8184824 0.104966E-03 0.147E-01 1.97 1.0 T 3 -163.8186353 -0.152859E-03 0.500E-02 1.98 1.0 T 4 -163.8186301 0.517743E-05 0.399E-02 1.98 1.0 T 5 -163.8186391 -0.895809E-05 0.109E-02 1.98 1.0 T 6 -163.8186402 -0.115097E-05 0.363E-03 1.98 2.9 T 7 -163.8186402 0.210633E-09 0.167E-03 1.98 6.3 T 8 -163.8186403 -0.359450E-07 0.132E-03 1.98 8.0 T 9 -163.8186403 -0.270459E-07 0.462E-04 1.98 22.8 T 10 -163.8186403 -0.105550E-08 0.268E-04 1.98 39.4 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.8046380 Eh change -0.1474002E-03 Eh gradient norm : 0.0037078 Eh/α predicted -0.1097729E-03 ( -25.53%) displ. norm : 0.6582427 α lambda -0.2302671E-03 maximum displ.: 0.4205453 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -163.8187231 -0.163819E+03 0.119E-01 1.99 0.0 T 2 -163.8185761 0.146981E-03 0.182E-01 1.98 1.0 T 3 -163.8187912 -0.215055E-03 0.552E-02 1.99 1.0 T 4 -163.8187834 0.773775E-05 0.473E-02 1.99 1.0 T 5 -163.8187953 -0.118637E-04 0.122E-02 1.99 1.0 T 6 -163.8187965 -0.122418E-05 0.445E-03 1.99 2.4 T 7 -163.8187965 -0.975018E-08 0.198E-03 1.99 5.3 T 8 -163.8187966 -0.584433E-07 0.145E-03 1.99 7.2 T 9 -163.8187966 -0.262129E-07 0.519E-04 1.99 20.3 T 10 -163.8187966 -0.165588E-08 0.290E-04 1.99 36.3 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.8048463 Eh change -0.2083412E-03 Eh gradient norm : 0.0042163 Eh/α predicted -0.1650281E-03 ( -20.79%) displ. norm : 0.7083621 α lambda -0.2896469E-03 maximum displ.: 0.4538974 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -163.8184912 -0.163818E+03 0.136E-01 2.00 0.0 T 2 -163.8183295 0.161661E-03 0.205E-01 1.99 1.0 T 3 -163.8185716 -0.242116E-03 0.616E-02 2.00 1.0 T 4 -163.8185650 0.666100E-05 0.555E-02 2.00 1.0 T 5 -163.8185772 -0.121850E-04 0.131E-02 2.00 1.0 T 6 -163.8185785 -0.129395E-05 0.527E-03 2.00 2.0 T 7 -163.8185785 -0.418785E-07 0.225E-03 2.00 4.7 T 8 -163.8185786 -0.689151E-07 0.160E-03 2.00 6.6 T 9 -163.8185786 -0.218731E-07 0.538E-04 2.00 19.6 T 10 -163.8185786 -0.274528E-08 0.287E-04 2.00 36.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8051129 Eh change -0.2666103E-03 Eh gradient norm : 0.0046299 Eh/α predicted -0.2175023E-03 ( -18.42%) displ. norm : 0.7698034 α lambda -0.3622070E-03 maximum displ.: 0.4914796 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -163.8182491 -0.163818E+03 0.148E-01 2.00 0.0 T 2 -163.8180903 0.158841E-03 0.215E-01 1.98 1.0 T 3 -163.8183388 -0.248560E-03 0.684E-02 1.99 1.0 T 4 -163.8183338 0.508451E-05 0.638E-02 1.99 1.0 T 5 -163.8183466 -0.128031E-04 0.141E-02 1.99 1.0 T 6 -163.8183481 -0.155590E-05 0.617E-03 1.99 1.7 T 7 -163.8183482 -0.792189E-07 0.249E-03 1.99 4.2 T 8 -163.8183483 -0.773470E-07 0.178E-03 1.99 5.9 T 9 -163.8183483 -0.203499E-07 0.584E-04 1.99 18.0 T 10 -163.8183483 -0.443470E-08 0.281E-04 1.99 37.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8054500 Eh change -0.3370608E-03 Eh gradient norm : 0.0050590 Eh/α predicted -0.2884387E-03 ( -14.43%) displ. norm : 0.7866321 α lambda -0.4288117E-03 maximum displ.: 0.5015977 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -163.8180575 -0.163818E+03 0.150E-01 1.98 0.0 T 2 -163.8179261 0.131427E-03 0.206E-01 1.96 1.0 T 3 -163.8181455 -0.219406E-03 0.706E-02 1.96 1.0 T 4 -163.8181422 0.328526E-05 0.685E-02 1.96 1.0 T 5 -163.8181549 -0.126941E-04 0.146E-02 1.96 1.0 T 6 -163.8181567 -0.178460E-05 0.667E-03 1.96 1.6 T 7 -163.8181568 -0.109691E-06 0.251E-03 1.96 4.2 T 8 -163.8181569 -0.731199E-07 0.190E-03 1.96 5.6 T 9 -163.8181569 -0.185360E-07 0.626E-04 1.96 16.8 T 10 -163.8181569 -0.581915E-08 0.272E-04 1.96 38.7 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.8058390 Eh change -0.3890071E-03 Eh gradient norm : 0.0052645 Eh/α predicted -0.3470948E-03 ( -10.77%) displ. norm : 0.7306460 α lambda -0.4765964E-03 maximum displ.: 0.4639674 α in ANC's #3, #9, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -163.8197087 -0.163820E+03 0.140E-01 1.95 0.0 T 2 -163.8196118 0.969270E-04 0.186E-01 1.94 1.0 T 3 -163.8197878 -0.176045E-03 0.657E-02 1.94 1.0 T 4 -163.8197853 0.249350E-05 0.665E-02 1.94 1.0 T 5 -163.8197967 -0.113385E-04 0.146E-02 1.94 1.0 T 6 -163.8197986 -0.190555E-05 0.670E-03 1.94 1.6 T 7 -163.8197987 -0.129978E-06 0.228E-03 1.94 4.6 T 8 -163.8197988 -0.569035E-07 0.190E-03 1.94 5.6 T 9 -163.8197988 -0.176998E-07 0.656E-04 1.94 16.1 T 10 -163.8197988 -0.558131E-08 0.270E-04 1.94 39.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8062532 Eh change -0.4141736E-03 Eh gradient norm : 0.0060560 Eh/α predicted -0.3655290E-03 ( -11.74%) displ. norm : 0.7831240 α lambda -0.5249081E-03 maximum displ.: 0.5237374 α in ANC's #3, #1, #9, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -163.8119710 -0.163812E+03 0.151E-01 1.93 0.0 T 2 -163.8118636 0.107415E-03 0.203E-01 1.92 1.0 T 3 -163.8120573 -0.193742E-03 0.698E-02 1.92 1.0 T 4 -163.8120540 0.328710E-05 0.730E-02 1.92 1.0 T 5 -163.8120674 -0.133502E-04 0.149E-02 1.92 1.0 T 6 -163.8120693 -0.188745E-05 0.702E-03 1.92 1.5 T 7 -163.8120694 -0.170002E-06 0.216E-03 1.92 4.9 T 8 -163.8120695 -0.316299E-07 0.201E-03 1.92 5.2 T 9 -163.8120695 -0.143374E-07 0.678E-04 1.92 15.6 T 10 -163.8120695 -0.450194E-08 0.265E-04 1.92 39.8 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.8066474 Eh change -0.3941737E-03 Eh gradient norm : 0.0092587 Eh/α predicted -0.4234332E-03 ( 7.42%) displ. norm : 0.7116617 α lambda -0.1120967E-02 maximum displ.: 0.2539342 α in ANC's #3, #10, #4, ... * RMSD in coord.: 0.8247603 α energy gain -0.2858926E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9813598361749821E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010021 0.010118 0.010205 0.010326 0.010415 0.010513 0.010633 0.010862 0.011003 0.011255 0.011343 Highest eigenvalues 2.173360 2.173738 2.207092 2.301916 2.309326 2.316912 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -163.8267432 -0.163827E+03 0.168E-01 1.91 0.0 T 2 -163.8267434 -0.149571E-06 0.140E-01 1.90 1.0 T 3 -163.8267975 -0.541127E-04 0.103E-01 1.91 1.0 T 4 -163.8268180 -0.205306E-04 0.858E-02 1.91 1.0 T 5 -163.8268498 -0.317151E-04 0.183E-02 1.91 1.0 T 6 -163.8268545 -0.470429E-05 0.721E-03 1.91 1.5 T 7 -163.8268547 -0.204235E-06 0.234E-03 1.91 4.5 T 8 -163.8268547 -0.240452E-07 0.150E-03 1.90 7.0 T 9 -163.8268547 -0.135082E-07 0.148E-03 1.91 7.1 T 10 -163.8268547 -0.258820E-07 0.454E-04 1.91 23.2 T 11 -163.8268547 -0.199319E-08 0.263E-04 1.90 40.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.040 sec * total energy : -161.8068156 Eh change -0.1682055E-03 Eh gradient norm : 0.0202600 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1351868 α lambda -0.9268349E-03 maximum displ.: 0.0519784 α in ANC's #12, #1, #3, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -163.8212053 -0.163821E+03 0.646E-02 1.91 0.0 T 2 -163.8211970 0.827528E-05 0.100E-01 1.90 1.0 T 3 -163.8212239 -0.268296E-04 0.242E-02 1.90 1.0 T 4 -163.8212220 0.187338E-05 0.207E-02 1.90 1.0 T 5 -163.8212245 -0.244656E-05 0.679E-03 1.90 1.6 T 6 -163.8212250 -0.558016E-06 0.261E-03 1.90 4.0 T 7 -163.8212250 -0.284332E-07 0.142E-03 1.90 7.4 T 8 -163.8212250 -0.106894E-07 0.711E-04 1.90 14.8 T 9 -163.8212251 -0.299872E-08 0.332E-04 1.90 31.8 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8074002 Eh change -0.5846463E-03 Eh gradient norm : 0.0084680 Eh/α predicted -0.4719046E-03 ( -19.28%) displ. norm : 0.2088201 α lambda -0.5780251E-03 maximum displ.: 0.0803988 α in ANC's #12, #3, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -163.8158974 -0.163816E+03 0.110E-01 1.91 0.0 T 2 -163.8157678 0.129537E-03 0.210E-01 1.89 1.0 T 3 -163.8159684 -0.200607E-03 0.321E-02 1.90 1.0 T 4 -163.8159684 -0.126298E-07 0.274E-02 1.90 1.0 T 5 -163.8159705 -0.203061E-05 0.969E-03 1.90 1.1 T 6 -163.8159718 -0.130349E-05 0.406E-03 1.90 2.6 T 7 -163.8159718 -0.506670E-07 0.198E-03 1.90 5.3 T 8 -163.8159719 -0.283760E-07 0.109E-03 1.90 9.7 T 9 -163.8159719 -0.657906E-08 0.437E-04 1.90 24.1 T 10 -163.8159719 -0.487688E-09 0.192E-04 1.90 54.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8076191 Eh change -0.2188736E-03 Eh gradient norm : 0.0093187 Eh/α predicted -0.3020272E-03 ( 37.99%) displ. norm : 0.1666356 α lambda -0.3721838E-03 maximum displ.: 0.0775121 α in ANC's #12, #3, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -163.8154705 -0.163815E+03 0.669E-02 1.90 0.0 T 2 -163.8154524 0.180723E-04 0.112E-01 1.90 1.0 T 3 -163.8154826 -0.302198E-04 0.185E-02 1.90 1.0 T 4 -163.8154814 0.124609E-05 0.196E-02 1.90 1.0 T 5 -163.8154831 -0.173946E-05 0.432E-03 1.90 2.4 T 6 -163.8154833 -0.153782E-06 0.243E-03 1.90 4.3 T 7 -163.8154833 -0.124167E-07 0.107E-03 1.90 9.9 T 8 -163.8154833 -0.135465E-07 0.559E-04 1.90 18.9 T 9 -163.8154833 -0.106050E-08 0.247E-04 1.90 42.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8078569 Eh change -0.2378386E-03 Eh gradient norm : 0.0076432 Eh/α predicted -0.1912904E-03 ( -19.57%) displ. norm : 0.2126693 α lambda -0.2941979E-03 maximum displ.: 0.0849387 α in ANC's #3, #12, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -163.8174205 -0.163817E+03 0.704E-02 1.89 0.0 T 2 -163.8173903 0.302680E-04 0.125E-01 1.89 1.0 T 3 -163.8174350 -0.447798E-04 0.200E-02 1.89 1.0 T 4 -163.8174342 0.808833E-06 0.202E-02 1.89 1.0 T 5 -163.8174356 -0.139428E-05 0.449E-03 1.89 2.3 T 6 -163.8174358 -0.138757E-06 0.233E-03 1.89 4.5 T 7 -163.8174358 -0.195960E-07 0.909E-04 1.89 11.6 T 8 -163.8174358 -0.491411E-08 0.689E-04 1.89 15.3 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8080947 Eh change -0.2378222E-03 Eh gradient norm : 0.0062971 Eh/α predicted -0.1537595E-03 ( -35.35%) displ. norm : 0.4506725 α lambda -0.5049725E-03 maximum displ.: 0.1868393 α in ANC's #3, #12, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -163.8194892 -0.163819E+03 0.137E-01 1.89 0.0 T 2 -163.8193699 0.119256E-03 0.244E-01 1.88 1.0 T 3 -163.8195485 -0.178600E-03 0.397E-02 1.89 1.0 T 4 -163.8195456 0.294967E-05 0.382E-02 1.89 1.0 T 5 -163.8195509 -0.527773E-05 0.829E-03 1.88 1.3 T 6 -163.8195514 -0.566013E-06 0.370E-03 1.88 2.8 T 7 -163.8195515 -0.910108E-07 0.205E-03 1.88 5.1 T 8 -163.8195515 -0.953523E-08 0.117E-03 1.88 9.0 T 9 -163.8195515 -0.135996E-07 0.545E-04 1.88 19.4 T 10 -163.8195515 -0.174123E-08 0.257E-04 1.88 41.0 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8085003 Eh change -0.4055119E-03 Eh gradient norm : 0.0096180 Eh/α predicted -0.3037683E-03 ( -25.09%) displ. norm : 0.5600544 α lambda -0.6253776E-03 maximum displ.: 0.2387412 α in ANC's #3, #5, #10, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -163.8211334 -0.163821E+03 0.147E-01 1.89 0.0 T 2 -163.8210045 0.128877E-03 0.252E-01 1.89 1.0 T 3 -163.8212111 -0.206578E-03 0.478E-02 1.89 1.0 T 4 -163.8212084 0.268615E-05 0.455E-02 1.89 1.0 T 5 -163.8212146 -0.622930E-05 0.114E-02 1.89 1.0 T 6 -163.8212155 -0.915133E-06 0.476E-03 1.89 2.2 T 7 -163.8212156 -0.136819E-06 0.265E-03 1.89 4.0 T 8 -163.8212157 -0.203256E-07 0.145E-03 1.89 7.3 T 9 -163.8212157 -0.224447E-07 0.672E-04 1.89 15.7 T 10 -163.8212157 -0.252348E-08 0.328E-04 1.89 32.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8090395 Eh change -0.5392276E-03 Eh gradient norm : 0.0123927 Eh/α predicted -0.4107662E-03 ( -23.82%) displ. norm : 0.7189531 α lambda -0.8762675E-03 maximum displ.: 0.3167271 α in ANC's #3, #5, #10, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -163.8174341 -0.163817E+03 0.194E-01 1.90 0.0 T 2 -163.8172636 0.170465E-03 0.327E-01 1.89 1.0 T 3 -163.8175602 -0.296590E-03 0.606E-02 1.89 1.0 T 4 -163.8175534 0.682808E-05 0.595E-02 1.89 1.0 T 5 -163.8175663 -0.129442E-04 0.140E-02 1.89 1.0 T 6 -163.8175678 -0.151412E-05 0.569E-03 1.89 1.9 T 7 -163.8175680 -0.213001E-06 0.364E-03 1.89 2.9 T 8 -163.8175681 -0.426500E-07 0.157E-03 1.89 6.7 T 9 -163.8175681 -0.249221E-07 0.762E-04 1.89 13.8 T 10 -163.8175681 -0.108579E-07 0.564E-04 1.89 18.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8097847 Eh change -0.7451831E-03 Eh gradient norm : 0.0145060 Eh/α predicted -0.6646019E-03 ( -10.81%) displ. norm : 0.6270340 α lambda -0.1484307E-02 maximum displ.: 0.2698268 α in ANC's #3, #10, #27, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -163.8219156 -0.163822E+03 0.158E-01 1.91 0.0 T 2 -163.8218481 0.674706E-04 0.238E-01 1.91 1.0 T 3 -163.8220241 -0.176013E-03 0.608E-02 1.91 1.0 T 4 -163.8220187 0.540788E-05 0.573E-02 1.91 1.0 T 5 -163.8220304 -0.116528E-04 0.159E-02 1.91 1.0 T 6 -163.8220325 -0.209363E-05 0.580E-03 1.91 1.8 T 7 -163.8220327 -0.264780E-06 0.325E-03 1.91 3.2 T 8 -163.8220328 -0.339769E-07 0.206E-03 1.91 5.1 T 9 -163.8220328 -0.222399E-07 0.119E-03 1.91 8.9 T 10 -163.8220328 -0.462671E-08 0.425E-04 1.91 24.8 T 11 -163.8220328 -0.308995E-08 0.287E-04 1.91 36.7 T SCC iter. ... 0 min, 0.127 sec gradient ... 0 min, 0.040 sec * total energy : -161.8102600 Eh change -0.4753288E-03 Eh gradient norm : 0.0188786 Eh/α predicted -0.1033950E-02 ( 117.52%) displ. norm : 0.4645873 α lambda -0.1244978E-02 maximum displ.: 0.2106092 α in ANC's #3, #12, #5, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -163.8129082 -0.163813E+03 0.149E-01 1.92 0.0 T 2 -163.8127957 0.112490E-03 0.241E-01 1.93 1.0 T 3 -163.8129906 -0.194869E-03 0.428E-02 1.92 1.0 T 4 -163.8129830 0.755912E-05 0.297E-02 1.92 1.0 T 5 -163.8129924 -0.942988E-05 0.121E-02 1.92 1.0 T 6 -163.8129939 -0.144981E-05 0.528E-03 1.92 2.0 T 7 -163.8129939 -0.406843E-07 0.261E-03 1.92 4.0 T 8 -163.8129940 -0.583804E-07 0.145E-03 1.92 7.3 T 9 -163.8129940 -0.637780E-08 0.685E-04 1.92 15.4 T 10 -163.8129940 -0.359475E-08 0.334E-04 1.92 31.5 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.8108847 Eh change -0.6247051E-03 Eh gradient norm : 0.0158755 Eh/α predicted -0.7568526E-03 ( 21.15%) displ. norm : 0.0924443 α lambda -0.4457143E-03 maximum displ.: 0.0376919 α in ANC's #10, #3, #35, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -163.8165477 -0.163817E+03 0.321E-02 1.92 0.0 T 2 -163.8165058 0.418550E-04 0.512E-02 1.93 1.0 T 3 -163.8165710 -0.651698E-04 0.151E-02 1.92 1.0 T 4 -163.8165673 0.367996E-05 0.143E-02 1.92 1.0 T 5 -163.8165713 -0.401387E-05 0.348E-03 1.92 3.0 T 6 -163.8165717 -0.349574E-06 0.134E-03 1.92 7.9 T 7 -163.8165717 0.328549E-08 0.115E-03 1.92 9.2 T 8 -163.8165717 -0.144977E-07 0.383E-04 1.92 27.5 T 9 -163.8165717 -0.131993E-08 0.214E-04 1.92 49.3 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8112209 Eh change -0.3362001E-03 Eh gradient norm : 0.0092432 Eh/α predicted -0.2247629E-03 ( -33.15%) displ. norm : 0.5883438 α lambda -0.7717352E-03 maximum displ.: 0.2832415 α in ANC's #3, #10, #5, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -163.8178972 -0.163818E+03 0.145E-01 1.92 0.0 T 2 -163.8176661 0.231110E-03 0.227E-01 1.94 1.0 T 3 -163.8180336 -0.367529E-03 0.477E-02 1.93 1.0 T 4 -163.8180228 0.108522E-04 0.474E-02 1.93 1.0 T 5 -163.8180362 -0.134290E-04 0.124E-02 1.93 1.0 T 6 -163.8180374 -0.125689E-05 0.379E-03 1.93 2.8 T 7 -163.8180376 -0.184721E-06 0.278E-03 1.93 3.8 T 8 -163.8180377 -0.895749E-07 0.951E-04 1.93 11.1 T 9 -163.8180377 -0.105229E-08 0.779E-04 1.93 13.5 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.040 sec * total energy : -161.8117481 Eh change -0.5272522E-03 Eh gradient norm : 0.0092372 Eh/α predicted -0.5194408E-03 ( -1.48%) displ. norm : 0.4399179 α lambda -0.5722107E-03 maximum displ.: 0.2322132 α in ANC's #3, #10, #5, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -163.8231138 -0.163823E+03 0.111E-01 1.91 0.0 T 2 -163.8228400 0.273817E-03 0.169E-01 1.93 1.0 T 3 -163.8232506 -0.410626E-03 0.419E-02 1.92 1.0 T 4 -163.8232418 0.875150E-05 0.452E-02 1.92 1.0 T 5 -163.8232532 -0.113558E-04 0.103E-02 1.92 1.0 T 6 -163.8232545 -0.129738E-05 0.262E-03 1.92 4.0 T 7 -163.8232544 0.895772E-07 0.240E-03 1.92 4.4 T 8 -163.8232546 -0.228178E-06 0.914E-04 1.92 11.5 T 9 -163.8232546 -0.966853E-08 0.455E-04 1.92 23.2 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8121355 Eh change -0.3873903E-03 Eh gradient norm : 0.0096265 Eh/α predicted -0.3414791E-03 ( -11.85%) displ. norm : 0.5437953 α lambda -0.5546180E-03 maximum displ.: 0.2820843 α in ANC's #3, #10, #5, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -163.8231400 -0.163823E+03 0.116E-01 1.91 0.0 T 2 -163.8229941 0.145914E-03 0.167E-01 1.92 1.0 T 3 -163.8232255 -0.231448E-03 0.441E-02 1.92 1.0 T 4 -163.8232185 0.705767E-05 0.388E-02 1.92 1.0 T 5 -163.8232283 -0.986120E-05 0.105E-02 1.92 1.0 T 6 -163.8232293 -0.964121E-06 0.333E-03 1.92 3.2 T 7 -163.8232293 -0.260344E-07 0.145E-03 1.92 7.3 T 8 -163.8232294 -0.388709E-07 0.119E-03 1.92 8.9 T 9 -163.8232294 -0.355518E-07 0.524E-04 1.92 20.1 T 10 -163.8232294 -0.563668E-08 0.302E-04 1.92 34.9 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8125854 Eh change -0.4498883E-03 Eh gradient norm : 0.0116848 Eh/α predicted -0.3593193E-03 ( -20.13%) displ. norm : 0.5547071 α lambda -0.8907567E-03 maximum displ.: 0.2686585 α in ANC's #3, #5, #10, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -163.8274435 -0.163827E+03 0.103E-01 1.90 0.0 T 2 -163.8273845 0.590290E-04 0.951E-02 1.90 1.0 T 3 -163.8274666 -0.820544E-04 0.571E-02 1.90 1.0 T 4 -163.8274888 -0.222759E-04 0.413E-02 1.90 1.0 T 5 -163.8274974 -0.855368E-05 0.882E-03 1.90 1.2 T 6 -163.8274981 -0.711632E-06 0.358E-03 1.90 2.9 T 7 -163.8274981 -0.133171E-07 0.154E-03 1.90 6.9 T 8 -163.8274981 -0.231638E-07 0.120E-03 1.90 8.8 T 9 -163.8274982 -0.294156E-07 0.508E-04 1.90 20.7 T 10 -163.8274982 -0.358452E-08 0.161E-04 1.90 65.6 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.8131745 Eh change -0.5890283E-03 Eh gradient norm : 0.0115800 Eh/α predicted -0.5824296E-03 ( -1.12%) displ. norm : 0.5823120 α lambda -0.6966568E-03 maximum displ.: 0.2916471 α in ANC's #3, #5, #10, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -163.8190209 -0.163819E+03 0.115E-01 1.89 0.0 T 2 -163.8189258 0.951387E-04 0.136E-01 1.90 1.0 T 3 -163.8190933 -0.167506E-03 0.524E-02 1.90 1.0 T 4 -163.8190961 -0.281644E-05 0.366E-02 1.89 1.0 T 5 -163.8191026 -0.648706E-05 0.799E-03 1.90 1.3 T 6 -163.8191034 -0.868247E-06 0.507E-03 1.90 2.1 T 7 -163.8191036 -0.143479E-06 0.160E-03 1.90 6.6 T 8 -163.8191036 -0.406778E-07 0.120E-03 1.90 8.8 T 9 -163.8191036 -0.314787E-08 0.697E-04 1.90 15.1 T 10 -163.8191036 -0.747380E-08 0.186E-04 1.90 56.5 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8135993 Eh change -0.4248151E-03 Eh gradient norm : 0.0152447 Eh/α predicted -0.4664443E-03 ( 9.80%) displ. norm : 0.3503225 α lambda -0.8738425E-03 maximum displ.: 0.1248017 α in ANC's #20, #21, #25, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -163.8247072 -0.163825E+03 0.977E-02 1.87 0.0 T 2 -163.8246595 0.477063E-04 0.113E-01 1.88 1.0 T 3 -163.8247578 -0.982700E-04 0.449E-02 1.88 1.0 T 4 -163.8247591 -0.133946E-05 0.430E-02 1.88 1.0 T 5 -163.8247645 -0.541005E-05 0.886E-03 1.88 1.2 T 6 -163.8247656 -0.106260E-05 0.407E-03 1.88 2.6 T 7 -163.8247656 -0.633139E-07 0.159E-03 1.88 6.6 T 8 -163.8247656 -0.527683E-08 0.907E-04 1.88 11.6 T 9 -163.8247657 -0.509274E-08 0.731E-04 1.88 14.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8138395 Eh change -0.2402746E-03 Eh gradient norm : 0.0178345 Eh/α predicted -0.4905463E-03 ( 104.16%) displ. norm : 0.3744136 α lambda -0.1125842E-02 maximum displ.: 0.1582949 α in ANC's #3, #1, #27, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -163.8220927 -0.163822E+03 0.726E-02 1.87 0.0 T 2 -163.8220536 0.391597E-04 0.891E-02 1.88 1.0 T 3 -163.8221275 -0.739359E-04 0.343E-02 1.88 1.0 T 4 -163.8221261 0.143821E-05 0.271E-02 1.88 1.0 T 5 -163.8221300 -0.388299E-05 0.111E-02 1.88 1.0 T 6 -163.8221307 -0.736502E-06 0.248E-03 1.88 4.2 T 7 -163.8221307 -0.257686E-07 0.106E-03 1.88 10.0 T 8 -163.8221307 -0.883730E-08 0.832E-04 1.88 12.7 T 9 -163.8221307 -0.258348E-08 0.384E-04 1.88 27.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8144359 Eh change -0.5963299E-03 Eh gradient norm : 0.0142891 Eh/α predicted -0.6418380E-03 ( 7.63%) displ. norm : 0.5014158 α lambda -0.8596088E-03 maximum displ.: 0.2406884 α in ANC's #3, #5, #10, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -163.8196787 -0.163820E+03 0.111E-01 1.86 0.0 T 2 -163.8194720 0.206688E-03 0.153E-01 1.87 1.0 T 3 -163.8198044 -0.332305E-03 0.468E-02 1.87 1.0 T 4 -163.8197994 0.490236E-05 0.421E-02 1.87 1.0 T 5 -163.8198090 -0.959637E-05 0.152E-02 1.87 1.0 T 6 -163.8198107 -0.164135E-05 0.375E-03 1.87 2.8 T 7 -163.8198107 -0.487742E-08 0.180E-03 1.87 5.8 T 8 -163.8198107 -0.352613E-07 0.138E-03 1.87 7.6 T 9 -163.8198108 -0.362477E-07 0.553E-04 1.87 19.1 T 10 -163.8198108 -0.559240E-08 0.180E-04 1.87 58.6 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8147895 Eh change -0.3536397E-03 Eh gradient norm : 0.0192416 Eh/α predicted -0.5378671E-03 ( 52.09%) displ. norm : 0.1583319 α lambda -0.7715991E-03 maximum displ.: 0.0397049 α in ANC's #2, #29, #17, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -163.8268973 -0.163827E+03 0.540E-02 1.87 0.0 T 2 -163.8268883 0.897925E-05 0.684E-02 1.87 1.0 T 3 -163.8269068 -0.184494E-04 0.246E-02 1.87 1.0 T 4 -163.8269060 0.766963E-06 0.139E-02 1.87 1.0 T 5 -163.8269076 -0.165212E-05 0.490E-03 1.87 2.2 T 6 -163.8269079 -0.278886E-06 0.206E-03 1.87 5.1 T 7 -163.8269079 -0.171709E-07 0.708E-04 1.87 14.9 T 8 -163.8269079 0.248062E-08 0.587E-04 1.87 18.0 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8153144 Eh change -0.5248579E-03 Eh gradient norm : 0.0107634 Eh/α predicted -0.3954738E-03 ( -24.65%) displ. norm : 0.5300486 α lambda -0.8699313E-03 maximum displ.: 0.2108143 α in ANC's #3, #20, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -163.8266927 -0.163827E+03 0.104E-01 1.86 0.0 T 2 -163.8266368 0.558539E-04 0.112E-01 1.87 1.0 T 3 -163.8267366 -0.997696E-04 0.518E-02 1.86 1.0 T 4 -163.8267407 -0.411473E-05 0.385E-02 1.86 1.0 T 5 -163.8267466 -0.594217E-05 0.840E-03 1.86 1.3 T 6 -163.8267476 -0.100071E-05 0.450E-03 1.86 2.3 T 7 -163.8267478 -0.160191E-06 0.131E-03 1.86 8.1 T 8 -163.8267478 -0.196763E-07 0.129E-03 1.86 8.1 T 9 -163.8267478 -0.178075E-07 0.437E-04 1.86 24.1 T 10 -163.8267478 -0.155606E-08 0.128E-04 1.86 82.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.040 sec * total energy : -161.8159646 Eh change -0.6502510E-03 Eh gradient norm : 0.0086377 Eh/α predicted -0.5571681E-03 ( -14.31%) displ. norm : 0.5619596 α lambda -0.8753542E-03 maximum displ.: 0.1788897 α in ANC's #3, #20, #1, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -163.8289609 -0.163829E+03 0.110E-01 1.84 0.0 T 2 -163.8289174 0.434086E-04 0.100E-01 1.86 1.0 T 3 -163.8289990 -0.815788E-04 0.577E-02 1.85 1.0 T 4 -163.8290145 -0.154705E-04 0.397E-02 1.85 1.0 T 5 -163.8290244 -0.991457E-05 0.650E-03 1.85 1.6 T 6 -163.8290246 -0.202502E-06 0.561E-03 1.86 1.9 T 7 -163.8290250 -0.355596E-06 0.136E-03 1.86 7.8 T 8 -163.8290250 -0.143045E-07 0.904E-04 1.86 11.7 T 9 -163.8290250 -0.746138E-08 0.675E-04 1.86 15.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8164960 Eh change -0.5313283E-03 Eh gradient norm : 0.0120984 Eh/α predicted -0.5759001E-03 ( 8.39%) displ. norm : 0.5412338 α lambda -0.8484650E-03 maximum displ.: 0.1897655 α in ANC's #3, #20, #8, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -163.8282260 -0.163828E+03 0.107E-01 1.83 0.0 T 2 -163.8281464 0.796580E-04 0.107E-01 1.85 1.0 T 3 -163.8282767 -0.130376E-03 0.577E-02 1.84 1.0 T 4 -163.8282947 -0.179596E-04 0.395E-02 1.84 1.0 T 5 -163.8283002 -0.551907E-05 0.114E-02 1.84 1.0 T 6 -163.8283010 -0.795598E-06 0.494E-03 1.84 2.1 T 7 -163.8283011 -0.924927E-07 0.157E-03 1.84 6.7 T 8 -163.8283011 -0.101411E-07 0.130E-03 1.84 8.1 T 9 -163.8283011 -0.246118E-07 0.537E-04 1.84 19.6 T 10 -163.8283011 -0.568346E-08 0.133E-04 1.84 79.1 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8167747 Eh change -0.2787122E-03 Eh gradient norm : 0.0165936 Eh/α predicted -0.5485087E-03 ( 96.80%) displ. norm : 0.1223946 α lambda -0.5195750E-03 maximum displ.: 0.0539176 α in ANC's #10, #21, #17, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -163.8323546 -0.163832E+03 0.375E-02 1.85 0.0 T 2 -163.8323537 0.877352E-06 0.477E-02 1.85 1.0 T 3 -163.8323595 -0.582272E-05 0.180E-02 1.85 1.0 T 4 -163.8323591 0.429870E-06 0.930E-03 1.85 1.1 T 5 -163.8323599 -0.777778E-06 0.334E-03 1.85 3.2 T 6 -163.8323600 -0.802431E-07 0.793E-04 1.85 13.3 T 7 -163.8323600 -0.935617E-08 0.533E-04 1.85 19.8 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.040 sec * total energy : -161.8170749 Eh change -0.3001896E-03 Eh gradient norm : 0.0069326 Eh/α predicted -0.2636835E-03 ( -12.16%) displ. norm : 0.4361498 α lambda -0.4939730E-03 maximum displ.: 0.2109232 α in ANC's #3, #8, #20, ... * RMSD in coord.: 0.8488164 α energy gain -0.1042750E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0003578502621744E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010077 0.010247 0.010286 0.010364 0.010459 0.010576 0.010715 0.011000 0.011084 0.011381 0.011525 Highest eigenvalues 2.173707 2.189806 2.241087 2.282520 2.326436 2.328071 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -163.8220271 -0.163822E+03 0.943E-02 1.85 0.0 T 2 -163.8219491 0.779899E-04 0.115E-01 1.86 1.0 T 3 -163.8220899 -0.140813E-03 0.439E-02 1.85 1.0 T 4 -163.8220920 -0.207972E-05 0.349E-02 1.85 1.0 T 5 -163.8220962 -0.423724E-05 0.122E-02 1.85 1.0 T 6 -163.8220973 -0.112664E-05 0.374E-03 1.85 2.8 T 7 -163.8220974 -0.483534E-07 0.131E-03 1.85 8.1 T 8 -163.8220974 -0.609157E-08 0.120E-03 1.85 8.8 T 9 -163.8220974 -0.128182E-07 0.471E-04 1.85 22.4 T 10 -163.8220974 -0.458320E-08 0.151E-04 1.85 69.8 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.040 sec * total energy : -161.8169249 Eh change 0.1499614E-03 Eh gradient norm : 0.0162370 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1272628 α lambda -0.7657602E-03 maximum displ.: 0.0635675 α in ANC's #15, #16, #17, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -163.8279772 -0.163828E+03 0.544E-02 1.85 0.0 T 2 -163.8279805 -0.324813E-05 0.442E-02 1.85 1.0 T 3 -163.8279866 -0.609633E-05 0.272E-02 1.85 1.0 T 4 -163.8279867 -0.152448E-06 0.237E-02 1.85 1.0 T 5 -163.8279900 -0.332079E-05 0.358E-03 1.85 2.9 T 6 -163.8279901 -0.649098E-07 0.254E-03 1.85 4.2 T 7 -163.8279902 -0.532716E-07 0.106E-03 1.85 9.9 T 8 -163.8279902 -0.899757E-08 0.386E-04 1.85 27.3 T 9 -163.8279902 -0.291956E-08 0.183E-04 1.85 57.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.040 sec * total energy : -161.8173289 Eh change -0.4040024E-03 Eh gradient norm : 0.0070172 Eh/α predicted -0.3890831E-03 ( -3.69%) displ. norm : 0.1126677 α lambda -0.3515649E-03 maximum displ.: 0.0405969 α in ANC's #45, #29, #36, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -163.8329217 -0.163833E+03 0.525E-02 1.86 0.0 T 2 -163.8329178 0.386957E-05 0.616E-02 1.85 1.0 T 3 -163.8329338 -0.159923E-04 0.248E-02 1.85 1.0 T 4 -163.8329343 -0.468740E-06 0.198E-02 1.85 1.0 T 5 -163.8329356 -0.129232E-05 0.313E-03 1.85 3.4 T 6 -163.8329356 -0.811160E-07 0.204E-03 1.85 5.2 T 7 -163.8329357 -0.344194E-07 0.864E-04 1.85 12.2 T 8 -163.8329357 -0.820944E-08 0.323E-04 1.85 32.7 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -161.8172335 Eh change 0.9542126E-04 Eh gradient norm : 0.0099715 Eh/α predicted -0.1780139E-03 (-286.56%) displ. norm : 0.0713103 α lambda -0.4546673E-03 maximum displ.: 0.0394579 α in ANC's #45, #53, #42, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -163.8323201 -0.163832E+03 0.432E-02 1.85 0.0 T 2 -163.8323125 0.751421E-05 0.603E-02 1.86 1.0 T 3 -163.8323294 -0.168227E-04 0.181E-02 1.86 1.0 T 4 -163.8323297 -0.287419E-06 0.135E-02 1.86 1.0 T 5 -163.8323302 -0.592046E-06 0.358E-03 1.86 2.9 T 6 -163.8323304 -0.135085E-06 0.130E-03 1.86 8.1 T 7 -163.8323304 -0.107092E-07 0.495E-04 1.86 21.3 T 8 -163.8323304 -0.149868E-08 0.254E-04 1.86 41.6 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8174380 Eh change -0.2045494E-03 Eh gradient norm : 0.0044592 Eh/α predicted -0.2284900E-03 ( 11.70%) displ. norm : 0.0599169 α lambda -0.9914426E-04 maximum displ.: 0.0337505 α in ANC's #15, #16, #17, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -163.8298034 -0.163830E+03 0.220E-02 1.86 0.0 T 2 -163.8298012 0.219822E-05 0.211E-02 1.86 1.0 T 3 -163.8298055 -0.433468E-05 0.124E-02 1.86 1.0 T 4 -163.8298065 -0.956259E-06 0.742E-03 1.86 1.4 T 5 -163.8298068 -0.285537E-06 0.199E-03 1.86 5.3 T 6 -163.8298068 -0.344681E-07 0.113E-03 1.86 9.3 T 7 -163.8298068 -0.595313E-08 0.539E-04 1.86 19.6 T 8 -163.8298068 -0.857142E-09 0.259E-04 1.86 40.7 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.040 sec * total energy : -161.8174765 Eh change -0.3845938E-04 Eh gradient norm : 0.0021840 Eh/α predicted -0.4975354E-04 ( 29.37%) displ. norm : 0.0536285 α lambda -0.3997611E-04 maximum displ.: 0.0236229 α in ANC's #9, #24, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -163.8304675 -0.163830E+03 0.122E-02 1.86 0.0 T 2 -163.8304673 0.130230E-06 0.111E-02 1.86 1.0 T 3 -163.8304677 -0.343119E-06 0.748E-03 1.86 1.4 T 4 -163.8304677 -0.372146E-07 0.426E-03 1.86 2.5 T 5 -163.8304678 -0.132912E-06 0.577E-04 1.86 18.3 T 6 -163.8304678 -0.611104E-08 0.420E-04 1.86 25.1 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.040 sec * total energy : -161.8175085 Eh change -0.3204142E-04 Eh gradient norm : 0.0009246 Eh/α predicted -0.2004741E-04 ( -37.43%) displ. norm : 0.2350481 α lambda -0.6875219E-04 maximum displ.: 0.1094003 α in ANC's #9, #2, #24, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -163.8308511 -0.163831E+03 0.477E-02 1.86 0.0 T 2 -163.8308491 0.200942E-05 0.409E-02 1.87 1.0 T 3 -163.8308508 -0.174875E-05 0.347E-02 1.87 1.0 T 4 -163.8308539 -0.305009E-05 0.798E-03 1.86 1.3 T 5 -163.8308553 -0.141827E-05 0.226E-03 1.87 4.7 T 6 -163.8308553 -0.309992E-07 0.121E-03 1.87 8.7 T 7 -163.8308554 -0.518125E-08 0.670E-04 1.87 15.7 T 8 -163.8308554 -0.310413E-08 0.334E-04 1.87 31.6 T SCC iter. ... 0 min, 0.091 sec gradient ... 0 min, 0.040 sec * total energy : -161.8175577 Eh change -0.4917037E-04 Eh gradient norm : 0.0025746 Eh/α predicted -0.3523831E-04 ( -28.33%) displ. norm : 0.0346128 α lambda -0.1534509E-04 maximum displ.: 0.0197293 α in ANC's #9, #2, #1, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -163.8308751 -0.163831E+03 0.577E-03 1.87 0.0 T 2 -163.8308750 0.800669E-07 0.407E-03 1.87 2.6 T 3 -163.8308747 0.232360E-06 0.499E-03 1.87 2.1 T 4 -163.8308751 -0.397628E-06 0.196E-03 1.87 5.4 T 5 -163.8308752 -0.449977E-07 0.482E-04 1.87 21.9 T 6 -163.8308752 -0.580758E-08 0.199E-04 1.87 52.8 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.040 sec * total energy : -161.8175703 Eh change -0.1261872E-04 Eh gradient norm : 0.0013723 Eh/α predicted -0.7682883E-05 ( -39.12%) displ. norm : 0.1387065 α lambda -0.2927637E-04 maximum displ.: 0.0780360 α in ANC's #9, #2, #16, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -163.8308712 -0.163831E+03 0.235E-02 1.87 0.0 T 2 -163.8308704 0.803453E-06 0.183E-02 1.87 1.0 T 3 -163.8308699 0.506029E-06 0.194E-02 1.87 1.0 T 4 -163.8308717 -0.181616E-05 0.522E-03 1.87 2.0 T 5 -163.8308723 -0.530963E-06 0.126E-03 1.87 8.4 T 6 -163.8308723 -0.456349E-07 0.651E-04 1.87 16.2 T 7 -163.8308723 -0.463120E-08 0.298E-04 1.87 35.4 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.040 sec * total energy : -161.8175916 Eh change -0.2127781E-04 Eh gradient norm : 0.0025637 Eh/α predicted -0.1477921E-04 ( -30.54%) displ. norm : 0.0425590 α lambda -0.1019645E-04 maximum displ.: 0.0237608 α in ANC's #9, #2, #1, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -163.8308328 -0.163831E+03 0.725E-03 1.87 0.0 T 2 -163.8308328 0.942618E-07 0.559E-03 1.87 1.9 T 3 -163.8308327 0.514482E-07 0.565E-03 1.87 1.9 T 4 -163.8308329 -0.208216E-06 0.210E-03 1.87 5.0 T 5 -163.8308329 -0.344543E-07 0.413E-04 1.87 25.5 T 6 -163.8308329 -0.173588E-08 0.167E-04 1.87 63.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.040 sec * total energy : -161.8176003 Eh change -0.8661196E-05 Eh gradient norm : 0.0019425 Eh/α predicted -0.5109794E-05 ( -41.00%) displ. norm : 0.1480872 α lambda -0.2167284E-04 maximum displ.: 0.0787664 α in ANC's #9, #2, #3, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -163.8307759 -0.163831E+03 0.257E-02 1.87 0.0 T 2 -163.8307753 0.642108E-06 0.210E-02 1.87 1.0 T 3 -163.8307753 -0.772629E-07 0.192E-02 1.87 1.0 T 4 -163.8307764 -0.108914E-05 0.556E-03 1.87 1.9 T 5 -163.8307767 -0.229185E-06 0.126E-03 1.87 8.4 T 6 -163.8307767 -0.135030E-07 0.525E-04 1.87 20.1 T 7 -163.8307767 -0.919727E-09 0.269E-04 1.87 39.2 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.040 sec * total energy : -161.8176182 Eh change -0.1790165E-04 Eh gradient norm : 0.0015357 Eh/α predicted -0.1094265E-04 ( -38.87%) displ. norm : 0.0761387 α lambda -0.6274212E-05 maximum displ.: 0.0425570 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -163.8307987 -0.163831E+03 0.126E-02 1.87 0.0 T 2 -163.8307983 0.379730E-06 0.118E-02 1.87 1.0 T 3 -163.8307987 -0.360215E-06 0.894E-03 1.87 1.2 T 4 -163.8307988 -0.116387E-06 0.232E-03 1.87 4.5 T 5 -163.8307990 -0.144059E-06 0.607E-04 1.87 17.4 T 6 -163.8307990 -0.353958E-08 0.209E-04 1.87 50.4 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.040 sec * total energy : -161.8176260 Eh change -0.7887235E-05 Eh gradient norm : 0.0012064 Eh/α predicted -0.3146602E-05 ( -60.11%) displ. norm : 0.1326169 α lambda -0.1129857E-04 maximum displ.: 0.0760302 α in ANC's #2, #9, #3, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -163.8309344 -0.163831E+03 0.221E-02 1.87 0.0 T 2 -163.8309327 0.175894E-05 0.211E-02 1.87 1.0 T 3 -163.8309345 -0.184828E-05 0.157E-02 1.87 1.0 T 4 -163.8309346 -0.673329E-07 0.471E-03 1.87 2.2 T 5 -163.8309355 -0.907601E-06 0.115E-03 1.87 9.1 T 6 -163.8309355 -0.160109E-07 0.396E-04 1.87 26.6 T 7 -163.8309355 -0.724867E-09 0.297E-04 1.87 35.5 T SCC iter. ... 0 min, 0.080 sec gradient ... 0 min, 0.040 sec * total energy : -161.8176371 Eh change -0.1108252E-04 Eh gradient norm : 0.0005967 Eh/α predicted -0.5697325E-05 ( -48.59%) displ. norm : 0.0955447 α lambda -0.5761333E-05 maximum displ.: 0.0570391 α in ANC's #2, #3, #9, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -163.8310230 -0.163831E+03 0.155E-02 1.87 0.0 T 2 -163.8310220 0.913071E-06 0.163E-02 1.87 1.0 T 3 -163.8310232 -0.118112E-05 0.970E-03 1.87 1.1 T 4 -163.8310232 0.463127E-07 0.378E-03 1.87 2.8 T 5 -163.8310235 -0.298166E-06 0.789E-04 1.87 13.4 T 6 -163.8310235 -0.665852E-08 0.355E-04 1.87 29.7 T SCC iter. ... 0 min, 0.069 sec gradient ... 0 min, 0.040 sec * total energy : -161.8176426 Eh change -0.5463139E-05 Eh gradient norm : 0.0007877 Eh/α predicted -0.2893937E-05 ( -47.03%) displ. norm : 0.0583356 α lambda -0.3378831E-05 maximum displ.: 0.0357766 α in ANC's #2, #3, #1, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -163.8310401 -0.163831E+03 0.851E-03 1.87 0.0 T 2 -163.8310397 0.395930E-06 0.902E-03 1.87 1.2 T 3 -163.8310402 -0.520466E-06 0.533E-03 1.87 2.0 T 4 -163.8310402 0.650156E-07 0.207E-03 1.87 5.1 T 5 -163.8310403 -0.161755E-06 0.448E-04 1.87 23.5 T 6 -163.8310403 -0.291749E-08 0.163E-04 1.87 64.6 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.040 sec * total energy : -161.8176468 Eh change -0.4176424E-05 Eh gradient norm : 0.0006039 Eh/α predicted -0.1693876E-05 ( -59.44%) displ. norm : 0.0710867 α lambda -0.4856693E-05 maximum displ.: 0.0413848 α in ANC's #2, #3, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 81 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0471769 Eh -29.6039 kcal/mol total RMSD : 1.7606612 a0 0.9317 Å total power (kW/mol): -1.5291713 (step) -9.1992 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.465 sec optimizer setup ... 0 min, 0.001 sec ( 0.009%) model hessian ... 0 min, 0.504 sec ( 3.743%) ANC generation ... 0 min, 0.031 sec ( 0.231%) coordinate transformation ... 0 min, 0.005 sec ( 0.040%) single point calculation ... 0 min, 12.715 sec ( 94.435%) optimization log ... 0 min, 0.040 sec ( 0.300%) hessian update ... 0 min, 0.007 sec ( 0.050%) rational function ... 0 min, 0.035 sec ( 0.261%) ================ final structure: ================ 90 xtb: 6.5.1 (b24c23e) N -2.18646353513884 0.25103786647238 5.63590832260383 Mo -3.58945274546367 1.50065506839696 4.86485830906563 N -4.37970561255992 1.23945606743413 6.68150737234977 C -3.77409551188015 1.37150708454996 7.97247945267715 C -2.76387423395354 2.52332894134294 7.79284416054025 N -2.25445180736377 2.63224171987551 6.38907444412478 C -0.88950483085952 2.06265740810462 6.30616383384955 C -0.99655876452072 0.53618758939545 6.39157913478472 C -2.24030978074318 4.06247121170517 6.00526214407958 C -3.66340882509785 4.46798626950773 5.63816728915749 N -4.10859987332230 3.45713761798144 4.69177996446374 H -0.11727580667418 0.05925678479878 5.94384445837510 H -1.09097787603149 0.18267579604465 7.42587737024909 H -0.45893114243860 2.33937136479697 5.33744596988259 H -0.25188329219622 2.46516887249979 7.09976583191669 H -4.33873511445087 4.47923639472670 6.50173665332383 H -3.69532937314603 5.45331836842652 5.16101072913402 H -1.83797338197571 4.67986658580147 6.81427609157204 H -1.61024649282915 4.18520227412303 5.11791901158226 H -3.28287620115368 0.42991415876685 8.25028272729928 H -4.50702146574876 1.61636668254713 8.74864820951642 H -1.92446231931650 2.40189207701846 8.48130543801656 H -3.27600043623407 3.45368910660516 8.04291983892726 C -6.25289363796841 1.39525746776915 -0.99267557995869 C -5.44533145535383 1.06168707192989 0.21205748051585 O -4.36876805556611 1.58872333817526 0.44645706189129 C -5.98690360864536 0.02554262196297 1.13910191168046 C -7.22596434158222 -0.59907009380576 0.97001376595849 C -7.64201386282580 -1.56766385573937 1.86544350376205 C -6.83201173045580 -1.91862734355901 2.93466573636936 F -7.26361740210112 -2.85344004142316 3.78754060183115 C -5.59640692270813 -1.30196966877048 3.14329721851823 C -4.68804296228564 -1.68192236168225 4.25686792565144 O -4.61966075790596 -2.78959235543174 4.74283372705747 N -3.86247772536100 -0.63977416490117 4.66524384171805 C -2.76524647694694 -0.88001550631196 5.37744972205090 C -5.19846649045196 -0.33718004646127 2.22642914264774 C -9.31894213115273 9.74635203730680 -0.39326356958831 C -8.99865002856840 8.38395997434014 0.14302430961482 O -9.69951731733131 7.41414598216824 -0.07702637422084 C -7.77410364038308 8.24884580812665 0.97915111688828 C -7.12476697353742 9.32514167046036 1.58571412845945 C -6.01482348521563 9.10568526735461 2.38013801274821 C -5.55488778754014 7.81453247632900 2.58732716257119 F -4.46863357061390 7.65362687102435 3.36264558315302 C -6.17826346685516 6.71790373933203 1.99561373100624 C -5.78422104997633 5.29560562216519 2.19669972911027 O -6.14271732679354 4.42559061801645 1.41046746276878 N -5.07917580996179 5.08417441900172 3.34894960890781 C -4.73833229734926 3.85516648458608 3.61139414239176 C -7.27702655715954 6.96666356103439 1.18354369980328 C -10.71211060440357 4.17197538081519 0.36663149441394 C -9.63891884531133 3.20656668605543 0.74960304208088 O -9.28047097317668 2.29555219970581 0.02852897225552 C -8.99502630432202 3.38983320978099 2.08479836998462 C -9.01103662338078 4.59928935213260 2.77705810047155 C -8.32161932161252 4.72677907086989 3.96957139347791 C -7.62850967326384 3.64080405797102 4.47001517022092 F -6.96661518324421 3.77570532118438 5.63983344318354 C -7.63199154331606 2.40256961991112 3.82826186192765 C -7.06602162091931 1.20261983771263 4.50450330753658 O -7.70213375101724 0.17648380934731 4.62224827735748 N -5.80901613432561 1.36821173634853 5.07532001439921 C -5.62980220151091 1.13609717598249 6.36755632500434 C -8.32805570075543 2.29881631724879 2.63264957233460 H -7.22954956808346 1.77169530615653 -0.68816039290552 H -5.74364005323005 2.15564792690002 -1.57878806549246 H -6.41095188177745 0.50590434851439 -1.59886750557137 H -7.87155041945130 -0.32782512479325 0.14995178230294 H -8.59620007086817 -2.05803283500163 1.75264062182048 H -2.42520808682888 -1.87901892369901 5.66015019603567 H -4.22744973377461 0.12527154997982 2.33311611667755 H -9.62506544925179 10.39422459611608 0.42618728442330 H -8.44541035005440 10.18295728221947 -0.87029431926701 H -10.13621987570517 9.67525922521034 -1.10661614866216 H -7.48457984887803 10.33214716407182 1.45281014344828 H -5.49778621066649 9.92657697278934 2.85221801015792 H -4.98705521300183 3.04678234971304 2.89389225116503 H -7.75198174297387 6.12482008274761 0.70130595524928 H -11.20380483378123 3.83067747463424 -0.54077430192544 H -10.28154796886522 5.15566354743778 0.17682869682787 H -11.43749312567583 4.27293534125058 1.16995785504369 H -9.54184885536792 5.44954452745087 2.38081269186267 H -8.30814357506728 5.65812685643415 4.51350256639369 H -6.45572151608604 0.94897967651726 7.05856494482888 H -8.34775712194434 1.35310514845510 2.11255893334817 N -2.69465203932025 1.66168555084985 3.37331221716122 N -2.11634217917551 1.72219088167555 2.23749840918408 H -2.71005403477142 1.76068304967421 1.39971874366410 H -1.11164846874538 1.86747734509657 2.15073340911065 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.0309 N1-C8=1.4381 N1-C36=1.2966 Mo2-N1=2.0309 Mo2-N3=1.9982 Mo2-N6=2.3208 Mo2-N11=2.0316 Mo2-N35=2.1670 Mo2-C36=2.5709 Mo2-N63=2.2334 Mo2-C64=2.5601 Mo2-N87=1.7468 N3-Mo2=1.9982 N3-C4=1.4321 N3-C64=1.2931 C4-N3=1.4321 C4-C5=1.5426 C4-H20=1.0978 C4-H21=1.0953 C5-C4=1.5426 C5-N6=1.4973 C5-H22=1.0924 C5-H23=1.0910 N6-Mo2=2.3208 N6-C5=1.4973 N6-C7=1.4813 N6-C9=1.4809 C7-N6=1.4813 C7-C8=1.5326 C7-H14=1.0956 C7-H15=1.0947 C8-N1=1.4381 C8-C7=1.5326 C8-H12=1.0959 C8-H13=1.0971 C9-N6=1.4809 C9-C10=1.5246 C9-H18=1.0943 C9-H19=1.0952 C10-C9=1.5246 C10-N11=1.4545 C10-H16=1.0963 C10-H17=1.0953 N11-Mo2=2.0316 N11-C10=1.4545 N11-C50=1.3123 H12-C8=1.0959 H13-C8=1.0971 H14-C7=1.0956 H15-C7=1.0947 H16-C10=1.0963 H17-C10=1.0953 H18-C9=1.0943 H19-C9=1.0952 H20-C4=1.0978 H21-C4=1.0953 H22-C5=1.0924 H23-C5=1.0910 C24-C25=1.4882 C24-H66=1.0901 C24-H67=1.0868 C24-H68=1.0878 C25-C24=1.4882 C25-O26=1.2214 C25-C27=1.4921 O26-C25=1.2214 C27-C25=1.4921 C27-C28=1.3979 C27-C37=1.3912 C28-C27=1.3979 C28-C29=1.3831 C28-H69=1.0784 C29-C28=1.3831 C29-C30=1.3865 C29-H70=1.0787 C30-C29=1.3865 C30-F31=1.3370 C30-C32=1.3966 F31-C30=1.3370 C32-C30=1.3966 C32-C33=1.4864 C32-C37=1.3892 C33-C32=1.4864 C33-O34=1.2115 C33-N35=1.3908 O34-C33=1.2115 N35-Mo2=2.1670 N35-C33=1.3908 N35-C36=1.3300 C36-N1=1.2966 C36-Mo2=2.5709 C36-N35=1.3300 C36-H71=1.0925 C37-C27=1.3912 C37-C32=1.3892 C37-H72=1.0808 C38-C39=1.4988 C38-H73=1.0886 C38-H74=1.0868 C38-H75=1.0871 C39-C38=1.4988 C39-O40=1.2166 C39-C41=1.4889 O40-C39=1.2166 C41-C39=1.4889 C41-C42=1.3957 C41-C51=1.3903 C42-C41=1.3957 C42-C43=1.3825 C42-H76=1.0776 C43-C42=1.3825 C43-C44=1.3862 C43-H77=1.0789 C44-C43=1.3862 C44-F45=1.3442 C44-C46=1.3933 F45-C44=1.3442 C46-C44=1.3933 C46-C47=1.4895 C46-C51=1.3887 C47-C46=1.4895 C47-O48=1.2262 C47-N49=1.3673 O48-C47=1.2262 N49-C47=1.3673 N49-C50=1.3021 C50-N11=1.3123 C50-N49=1.3021 C50-H78=1.1091 C51-C41=1.3903 C51-C46=1.3887 C51-H79=1.0802 C52-C53=1.4935 C52-H80=1.0870 C52-H81=1.0904 C52-H82=1.0871 C53-C52=1.4935 C53-O54=1.2159 C53-C55=1.4936 O54-C53=1.2159 C55-C53=1.4936 C55-C56=1.3937 C55-C65=1.3912 C56-C55=1.3937 C56-C57=1.3833 C56-H83=1.0778 C57-C56=1.3833 C57-C58=1.3821 C57-H84=1.0786 C58-C57=1.3821 C58-F59=1.3508 C58-C60=1.3947 F59-C58=1.3508 C60-C58=1.3947 C60-C61=1.4891 C60-C65=1.3874 C61-C60=1.4891 C61-O62=1.2130 C61-N63=1.3904 O62-C61=1.2130 N63-Mo2=2.2334 N63-C61=1.3904 N63-C64=1.3251 C64-Mo2=2.5601 C64-N3=1.2931 C64-N63=1.3251 C64-H85=1.0930 C65-C55=1.3912 C65-C60=1.3874 C65-H86=1.0795 H66-C24=1.0901 H67-C24=1.0868 H68-C24=1.0878 H69-C28=1.0784 H70-C29=1.0787 H71-C36=1.0925 H72-C37=1.0808 H73-C38=1.0886 H74-C38=1.0868 H75-C38=1.0871 H76-C42=1.0776 H77-C43=1.0789 H78-C50=1.1091 H79-C51=1.0802 H80-C52=1.0870 H81-C52=1.0904 H82-C52=1.0871 H83-C56=1.0778 H84-C57=1.0786 H85-C64=1.0930 H86-C65=1.0795 N87-Mo2=1.7468 N87-N88=1.2760 N88-N87=1.2760 N88-H89=1.0275 N88-H90=1.0188 H89-N88=1.0275 H90-N88=1.0188 C H Rav=1.0890 sigma=0.0075 Rmin=1.0776 Rmax=1.1091 33 C C Rav=1.4344 sigma=0.0563 Rmin=1.3821 Rmax=1.5426 30 N H Rav=1.0232 sigma=0.0044 Rmin=1.0188 Rmax=1.0275 2 N C Rav=1.3861 sigma=0.0714 Rmin=1.2931 Rmax=1.4973 15 N N Rav=1.2760 sigma=0.0000 Rmin=1.2760 Rmax=1.2760 1 O C Rav=1.2174 sigma=0.0050 Rmin=1.2115 Rmax=1.2262 6 F C Rav=1.3440 sigma=0.0057 Rmin=1.3370 Rmax=1.3508 3 Mo C Rav=2.5655 sigma=0.0054 Rmin=2.5601 Rmax=2.5709 2 Mo N Rav=2.0755 sigma=0.1738 Rmin=1.7468 Rmax=2.3208 7 selected bond angles (degree) -------------------- C8-N1-Mo2=130.47 C36-N1-Mo2= 98.78 C36-N1-C8=130.32 N3-Mo2-N1= 81.23 N6-Mo2-N1= 69.71 N6-Mo2-N3= 72.19 N11-Mo2-N1=143.27 N11-Mo2-N3= 95.87 N11-Mo2-N6= 74.54 N35-Mo2-N1= 60.94 N35-Mo2-N3= 84.54 N35-Mo2-N6=127.92 N35-Mo2-N11=155.67 C36-Mo2-N1= 29.89 C36-Mo2-N3= 79.89 C36-Mo2-N6= 97.82 C36-Mo2-N11=172.17 C36-Mo2-N35= 31.14 N63-Mo2-N1=127.90 N63-Mo2-N3= 60.89 N63-Mo2-N6=122.59 N63-Mo2-N11= 79.12 N63-Mo2-N35= 79.92 N63-Mo2-C36=104.18 C64-Mo2-N1=103.89 C64-Mo2-N3= 29.84 C64-Mo2-N6= 98.19 C64-Mo2-N11= 89.05 C64-Mo2-N35= 79.22 C64-Mo2-C36= 90.38 C64-Mo2-N63= 31.15 N87-Mo2-N1= 91.55 N87-Mo2-N3=172.27 N87-Mo2-N6=102.78 N87-Mo2-N11= 88.25 N87-Mo2-N35= 94.41 N87-Mo2-C36= 95.24 N87-Mo2-N63=126.51 N87-Mo2-C64=157.31 C4-N3-Mo2=129.81 C64-N3-Mo2= 99.91 C64-N3-C4=129.43 C5-C4-N3=103.94 H20-C4-N3=109.77 H20-C4-C5=112.14 H21-C4-N3=112.12 H21-C4-C5=110.72 H21-C4-H20=108.17 N6-C5-C4=112.72 H22-C5-C4=110.29 H22-C5-N6=109.73 H23-C5-C4=107.62 H23-C5-N6=108.21 H23-C5-H22=108.12 C5-N6-Mo2=112.62 C7-N6-Mo2=107.81 C7-N6-C5=109.75 C9-N6-Mo2=107.83 C9-N6-C5=108.45 C9-N6-C7=110.37 C8-C7-N6=108.39 H14-C7-N6=108.33 H14-C7-C8=109.16 H15-C7-N6=110.78 H15-C7-C8=111.50 H15-C7-H14=108.62 C7-C8-N1=103.06 H12-C8-N1=111.28 H12-C8-C7=110.77 H13-C8-N1=111.12 H13-C8-C7=112.30 H13-C8-H12=108.30 C10-C9-N6=108.08 H18-C9-N6=110.90 H18-C9-C10=111.78 H19-C9-N6=108.89 H19-C9-C10=108.19 H19-C9-H18=108.92 N11-C10-C9=104.92 H16-C10-C9=112.83 H16-C10-N11=109.34 H17-C10-C9=111.80 H17-C10-N11=109.44 H17-C10-H16=108.42 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=271.96 N3-Mo2-N1-C36= 84.94 N6-Mo2-N1-C8=346.12 N6-Mo2-N1-C36=159.10 N11-Mo2-N1-C8= 0.03 N11-Mo2-N1-C36=173.02 N35-Mo2-N1-C8=183.36 N35-Mo2-N1-C36=356.35 C36-Mo2-N1-C8=187.01 N63-Mo2-N1-C8=230.01 N63-Mo2-N1-C36= 43.00 C64-Mo2-N1-C8=252.39 C64-Mo2-N1-C36= 65.38 N87-Mo2-N1-C8= 89.17 N87-Mo2-N1-C36=262.16 C4-N3-Mo2-N1= 50.77 C4-N3-Mo2-N6=339.37 C4-N3-Mo2-N11=267.71 C4-N3-Mo2-N35=112.15 C4-N3-Mo2-C36= 81.06 C4-N3-Mo2-N63=193.64 C4-N3-Mo2-C64=189.98 C4-N3-Mo2-N87= 29.62 C64-N3-Mo2-N1=220.79 C64-N3-Mo2-N6=149.39 C64-N3-Mo2-N11= 77.72 C64-N3-Mo2-N35=282.17 C64-N3-Mo2-C36=251.08 C64-N3-Mo2-N63= 3.66 C64-N3-Mo2-N87=199.63 C5-C4-N3-Mo2= 34.20 C5-C4-N3-C64=226.97 H20-C4-N3-Mo2=274.07 H20-C4-N3-C64=106.85 H21-C4-N3-Mo2=153.82 H21-C4-N3-C64=346.59 N6-C5-C4-N3=331.62 N6-C5-C4-H20= 90.12 N6-C5-C4-H21=211.05 H22-C5-C4-N3=208.59 H22-C5-C4-H20=327.10 H22-C5-C4-H21= 88.02 H23-C5-C4-N3= 90.86 H23-C5-C4-H20=209.36 H23-C5-C4-H21=330.29 C5-N6-Mo2-N1=272.14 C5-N6-Mo2-N3=359.17 C5-N6-Mo2-N11=100.72 C5-N6-Mo2-N35=291.32 C5-N6-Mo2-C36=282.48 C5-N6-Mo2-N63= 34.89 C5-N6-Mo2-C64= 14.00 C5-N6-Mo2-N87=185.25 C7-N6-Mo2-N1= 33.36 C7-N6-Mo2-N3=120.39 C7-N6-Mo2-N11=221.95 C7-N6-Mo2-N35= 52.54 C7-N6-Mo2-C36= 43.70 C7-N6-Mo2-N63=156.11 C7-N6-Mo2-C64=135.22 C7-N6-Mo2-N87=306.48 C9-N6-Mo2-N1=152.53 C9-N6-Mo2-N3=239.55 C9-N6-Mo2-N11=341.11 C9-N6-Mo2-N35=171.70 C9-N6-Mo2-C36=162.86 C9-N6-Mo2-N63=275.28 C9-N6-Mo2-C64=254.38 C9-N6-Mo2-N87= 65.64 Mo2-N6-C5-C4= 17.31 Mo2-N6-C5-H22=140.65 Mo2-N6-C5-H23=258.41 C7-N6-C5-C4=257.20 C7-N6-C5-H22= 20.54 C7-N6-C5-H23=138.31 C9-N6-C5-C4=136.56 C9-N6-C5-H22=259.90 C9-N6-C5-H23= 17.67 C8-C7-N6-Mo2=310.41 C8-C7-N6-C5= 73.40 C8-C7-N6-C9=192.88 H14-C7-N6-Mo2= 68.74 H14-C7-N6-C5=191.74 H14-C7-N6-C9=311.21 H15-C7-N6-Mo2=187.78 H15-C7-N6-C5=310.77 H15-C7-N6-C9= 70.25 C7-C8-N1-Mo2=351.27 C7-C8-N1-C36=180.37 H12-C8-N1-Mo2=232.51 H12-C8-N1-C36= 61.62 H13-C8-N1-Mo2=111.74 H13-C8-N1-C36=300.85 N1-C8-C7-N6= 38.04 N1-C8-C7-H14=280.24 N1-C8-C7-H15=160.23 H12-C8-C7-N6=157.14 H12-C8-C7-H14= 39.34 H12-C8-C7-H15=279.33 H13-C8-C7-N6=278.38 H13-C8-C7-H14=160.57 H13-C8-C7-H15= 40.57 C10-C9-N6-Mo2= 43.13 C10-C9-N6-C5=280.91 C10-C9-N6-C7=160.65 H18-C9-N6-Mo2=165.99 H18-C9-N6-C5= 43.77 H18-C9-N6-C7=283.51 H19-C9-N6-Mo2=285.83 H19-C9-N6-C5=163.61 H19-C9-N6-C7= 43.35 N11-C10-C9-N6=309.59 N11-C10-C9-H18=187.27 N11-C10-C9-H19= 67.35 H16-C10-C9-N6= 68.54 H16-C10-C9-H18=306.22 H16-C10-C9-H19=186.29 H17-C10-C9-N6=191.06 H17-C10-C9-H18= 68.74 H17-C10-C9-H19=308.82 CMA Distance (Angstroems) --------------------------- R(CMA): 3.4672 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 261 : : # atomic orbitals 260 : : # shells 146 : : # electrons 286 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -163.8310403 -0.163831E+03 0.122E-04 1.87 0.0 T 2 -163.8310403 0.691642E-09 0.192E-04 1.87 54.9 T 3 -163.8310403 -0.102335E-08 0.464E-05 1.87 227.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8682596 -23.6265 ... ... ... ... 137 2.0000 -0.4400511 -11.9744 138 2.0000 -0.4355988 -11.8532 139 2.0000 -0.4280891 -11.6489 140 2.0000 -0.4247510 -11.5581 141 2.0000 -0.4186188 -11.3912 142 2.0000 -0.4130249 -11.2390 143 2.0000 -0.4081807 -11.1072 (HOMO) 144 -0.3395443 -9.2395 (LUMO) 145 -0.3280428 -8.9265 146 -0.3247074 -8.8357 147 -0.3232470 -8.7960 148 -0.3156905 -8.5904 ... ... ... 260 1.4891458 40.5217 ------------------------------------------------------------- HL-Gap 0.0686364 Eh 1.8677 eV Fermi-level -0.3738625 Eh -10.1733 eV SCC (total) 0 d, 0 h, 0 min, 0.093 sec SCC setup ... 0 min, 0.002 sec ( 2.397%) Dispersion ... 0 min, 0.002 sec ( 2.206%) classical contributions ... 0 min, 0.000 sec ( 0.186%) integral evaluation ... 0 min, 0.011 sec ( 12.213%) iterations ... 0 min, 0.036 sec ( 38.781%) molecular gradient ... 0 min, 0.040 sec ( 42.759%) printout ... 0 min, 0.001 sec ( 1.399%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -161.817646762167 Eh :: :: total w/o Gsasa/hb -161.780771289498 Eh :: :: gradient norm 0.000601626277 Eh/a0 :: :: HOMO-LUMO gap 1.867690275841 eV :: ::.................................................:: :: SCC energy -163.831040333791 Eh :: :: -> isotropic ES 0.381859753411 Eh :: :: -> anisotropic ES -0.032391400144 Eh :: :: -> anisotropic XC 0.056450864038 Eh :: :: -> dispersion -0.145394782093 Eh :: :: -> Gsolv -0.115392400279 Eh :: :: -> Gelec -0.078516927610 Eh :: :: -> Gsasa -0.041399352541 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.005969753428 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 : 0.00060 estimated CPU time 49.43 min estimated wall time 4.12 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -2.57 19.09 20.78 28.29 34.21 39.13 eigval : 42.56 46.06 50.29 55.38 56.80 70.38 eigval : 75.14 78.89 80.51 87.38 89.06 93.76 eigval : 97.55 100.46 104.02 108.68 113.79 118.43 eigval : 127.80 128.13 133.62 139.07 147.84 154.59 eigval : 163.88 174.47 184.43 193.24 195.01 199.77 eigval : 203.51 213.94 218.66 222.21 226.30 233.02 eigval : 237.06 239.92 249.45 256.03 262.15 269.15 eigval : 279.83 283.52 286.31 299.32 311.01 317.74 eigval : 322.03 322.66 324.59 326.17 327.29 340.70 eigval : 349.73 359.66 366.33 379.50 386.69 397.57 eigval : 405.29 413.07 422.39 431.78 440.38 444.14 eigval : 451.07 454.65 474.22 475.13 476.11 485.09 eigval : 488.67 497.92 510.54 526.79 534.30 552.03 eigval : 556.54 558.45 558.93 561.93 565.57 571.42 eigval : 578.51 591.14 594.28 607.86 622.40 632.14 eigval : 645.02 645.72 652.59 667.11 669.25 680.96 eigval : 685.73 699.75 713.39 726.85 731.56 732.26 eigval : 745.78 795.73 813.81 822.64 833.06 833.77 eigval : 834.98 838.86 855.08 862.43 863.88 865.09 eigval : 873.23 889.05 898.14 904.35 908.60 913.66 eigval : 915.31 917.19 926.40 929.89 932.34 967.71 eigval : 979.92 980.12 980.61 980.76 996.96 1001.51 eigval : 1003.50 1026.78 1036.00 1042.85 1055.55 1057.13 eigval : 1064.86 1066.60 1091.79 1100.17 1100.68 1103.36 eigval : 1104.25 1108.42 1110.28 1116.59 1124.77 1134.80 eigval : 1143.77 1145.95 1152.78 1158.53 1170.46 1176.49 eigval : 1179.56 1179.57 1185.69 1198.93 1202.60 1213.62 eigval : 1215.69 1215.97 1223.08 1225.36 1227.01 1227.13 eigval : 1248.59 1266.47 1268.99 1270.88 1277.71 1279.47 eigval : 1287.96 1293.51 1299.40 1324.00 1328.39 1330.01 eigval : 1338.25 1343.26 1353.98 1358.38 1361.42 1391.54 eigval : 1394.92 1395.86 1398.18 1401.63 1404.92 1427.43 eigval : 1429.80 1431.04 1432.18 1437.76 1438.21 1439.48 eigval : 1440.40 1448.20 1450.27 1454.54 1455.90 1460.30 eigval : 1461.15 1464.55 1467.50 1526.36 1555.98 1564.06 eigval : 1565.36 1572.35 1573.32 1576.17 1582.52 1588.65 eigval : 1613.72 1648.83 1674.38 1676.87 1684.54 1692.49 eigval : 1697.85 2737.62 2903.72 2911.82 2916.82 2922.68 eigval : 2933.07 2935.21 2942.51 2944.63 2950.56 2952.73 eigval : 2955.24 2958.72 2974.92 2996.88 3006.23 3008.97 eigval : 3019.78 3028.16 3037.34 3040.84 3055.62 3058.24 eigval : 3061.58 3090.24 3095.74 3101.43 3106.26 3108.21 eigval : 3109.16 3118.51 3119.20 3119.67 3134.01 3275.12 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8682597 -23.6265 ... ... ... ... 131 2.0000 -0.4545816 -12.3698 132 2.0000 -0.4535483 -12.3417 133 2.0000 -0.4511833 -12.2773 134 2.0000 -0.4499273 -12.2431 135 2.0000 -0.4483035 -12.1990 136 2.0000 -0.4422097 -12.0331 137 2.0000 -0.4400511 -11.9744 138 2.0000 -0.4355988 -11.8532 139 2.0000 -0.4280891 -11.6489 140 2.0000 -0.4247511 -11.5581 141 2.0000 -0.4186188 -11.3912 142 2.0000 -0.4130249 -11.2390 143 2.0000 -0.4081806 -11.1072 (HOMO) 144 -0.3395443 -9.2395 (LUMO) 145 -0.3280428 -8.9265 146 -0.3247073 -8.8357 147 -0.3232469 -8.7960 148 -0.3156904 -8.5904 149 -0.3109414 -8.4611 150 -0.3091939 -8.4136 151 -0.3016690 -8.2088 152 -0.2938045 -7.9948 153 -0.2864961 -7.7960 154 -0.2753103 -7.4916 ... ... ... 260 1.4891461 40.5217 ------------------------------------------------------------- HL-Gap 0.0686364 Eh 1.8677 eV Fermi-level -0.3738624 Eh -10.1733 eV # Z covCN q C6AA α(0) 1 7 N 2.773 -0.185 25.000 7.426 2 42 Mo 7.307 0.558 360.365 39.044 3 7 N 2.754 -0.259 26.704 7.675 4 6 C 3.766 0.012 20.407 6.439 5 6 C 3.775 -0.042 21.358 6.585 6 7 N 3.470 -0.095 23.100 7.138 7 6 C 3.797 -0.034 21.180 6.553 8 6 C 3.758 -0.007 20.756 6.495 9 6 C 3.794 -0.029 21.101 6.541 10 6 C 3.802 -0.015 20.841 6.500 11 7 N 2.684 -0.211 25.603 7.515 12 1 H 0.924 0.126 1.567 1.958 13 1 H 0.924 0.117 1.640 2.003 14 1 H 0.924 0.114 1.661 2.015 15 1 H 0.924 0.133 1.513 1.924 16 1 H 0.924 0.100 1.788 2.091 17 1 H 0.924 0.119 1.622 1.992 18 1 H 0.924 0.125 1.574 1.962 19 1 H 0.924 0.109 1.705 2.042 20 1 H 0.924 0.090 1.877 2.143 21 1 H 0.924 0.091 1.865 2.135 22 1 H 0.924 0.127 1.556 1.951 23 1 H 0.924 0.116 1.644 2.005 24 6 C 3.754 -0.152 23.507 6.913 25 6 C 2.819 0.247 22.870 7.836 26 8 O 0.858 -0.409 21.853 6.267 27 6 C 2.966 -0.014 28.368 8.736 28 6 C 2.922 -0.017 28.430 8.744 29 6 C 2.915 -0.039 28.963 8.825 30 6 C 2.785 0.197 23.796 7.990 31 9 F 0.787 -0.199 11.230 3.958 32 6 C 2.968 -0.028 28.705 8.788 33 6 C 2.776 0.312 21.709 7.631 34 8 O 0.858 -0.394 21.559 6.225 35 7 N 2.740 -0.231 26.046 7.580 36 6 C 3.357 0.145 22.250 7.413 37 6 C 2.935 -0.024 28.604 8.771 38 6 C 3.754 -0.147 23.405 6.898 39 6 C 2.819 0.242 22.948 7.849 40 8 O 0.858 -0.404 21.758 6.254 41 6 C 2.967 -0.015 28.373 8.737 42 6 C 2.923 -0.021 28.535 8.760 43 6 C 2.916 -0.045 29.108 8.847 44 6 C 2.785 0.180 24.137 8.047 45 9 F 0.787 -0.209 11.333 3.977 46 6 C 2.970 -0.033 28.830 8.807 47 6 C 2.823 0.296 21.979 7.682 48 8 O 0.857 -0.487 23.508 6.501 49 7 N 1.836 -0.325 29.272 8.018 50 6 C 2.983 0.176 24.212 8.071 51 6 C 2.940 -0.014 28.369 8.735 52 6 C 3.754 -0.152 23.501 6.913 53 6 C 2.819 0.246 22.891 7.839 54 8 O 0.858 -0.396 21.608 6.232 55 6 C 2.968 -0.002 28.084 8.693 56 6 C 2.924 -0.017 28.443 8.746 57 6 C 2.915 -0.044 29.100 8.846 58 6 C 2.789 0.176 24.219 8.061 59 9 F 0.787 -0.212 11.362 3.982 60 6 C 2.967 -0.034 28.850 8.810 61 6 C 2.780 0.310 21.735 7.636 62 8 O 0.858 -0.404 21.768 6.255 63 7 N 2.694 -0.234 26.128 7.592 64 6 C 3.378 0.167 21.440 7.219 65 6 C 2.933 -0.010 28.269 8.720 66 1 H 0.925 0.113 1.668 2.019 67 1 H 0.925 0.079 1.989 2.205 68 1 H 0.925 0.098 1.804 2.100 69 1 H 0.926 0.104 1.753 2.070 70 1 H 0.926 0.093 1.848 2.126 71 1 H 0.924 0.107 1.724 2.053 72 1 H 0.926 0.092 1.860 2.133 73 1 H 0.925 0.093 1.848 2.126 74 1 H 0.925 0.084 1.934 2.175 75 1 H 0.925 0.076 2.022 2.224 76 1 H 0.926 0.087 1.908 2.160 77 1 H 0.926 0.086 1.915 2.164 78 1 H 0.922 0.046 2.374 2.410 79 1 H 0.926 0.072 2.059 2.244 80 1 H 0.925 0.080 1.983 2.202 81 1 H 0.924 0.113 1.670 2.021 82 1 H 0.925 0.085 1.929 2.172 83 1 H 0.926 0.094 1.844 2.123 84 1 H 0.926 0.087 1.905 2.159 85 1 H 0.924 0.062 2.174 2.306 86 1 H 0.926 0.073 2.048 2.238 87 7 N 1.837 -0.243 27.184 7.727 88 7 N 2.736 -0.053 22.264 7.008 89 1 H 0.859 0.236 0.941 1.520 90 1 H 0.860 0.196 1.127 1.663 Mol. C6AA /au·bohr⁶ : 107369.902414 Mol. C8AA /au·bohr⁸ : 2909867.597075 Mol. α(0) /au : 513.884300 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 3.506 -- 36 C 1.495 8 C 0.977 2 Mo 0.727 35 N 0.141 2 42 Mo 7.063 -- 87 N 1.838 11 N 0.771 1 N 0.727 35 N 0.596 6 N 0.575 3 N 0.570 63 N 0.539 88 N 0.326 3 7 N 3.397 -- 64 C 1.489 4 C 0.989 2 Mo 0.570 63 N 0.166 4 6 C 3.960 -- 3 N 0.989 5 C 0.979 21 H 0.958 20 H 0.941 5 6 C 3.937 -- 4 C 0.979 23 H 0.955 22 H 0.953 6 N 0.950 6 7 N 3.578 -- 7 C 0.960 9 C 0.955 5 C 0.950 2 Mo 0.575 7 6 C 3.942 -- 8 C 0.990 6 N 0.960 15 H 0.950 14 H 0.940 8 6 C 3.945 -- 7 C 0.990 1 N 0.977 12 H 0.938 13 H 0.938 9 6 C 3.942 -- 10 C 0.994 6 N 0.955 18 H 0.952 19 H 0.943 10 6 C 3.957 -- 9 C 0.994 11 N 0.970 17 H 0.947 16 H 0.937 11 7 N 3.477 -- 50 C 1.416 10 C 0.970 2 Mo 0.771 49 N 0.119 12 1 H 0.981 -- 8 C 0.938 13 1 H 0.983 -- 8 C 0.938 14 1 H 0.986 -- 7 C 0.940 15 1 H 0.981 -- 7 C 0.950 16 1 H 0.988 -- 10 C 0.937 17 1 H 0.985 -- 10 C 0.947 18 1 H 0.983 -- 9 C 0.952 19 1 H 0.987 -- 9 C 0.943 20 1 H 0.989 -- 4 C 0.941 21 1 H 0.989 -- 4 C 0.958 22 1 H 0.983 -- 5 C 0.953 23 1 H 0.986 -- 5 C 0.955 24 6 C 3.985 -- 25 C 1.041 67 H 0.980 68 H 0.944 66 H 0.927 25 6 C 3.910 -- 26 O 1.755 24 C 1.041 27 C 1.018 26 8 O 2.047 -- 25 C 1.755 27 6 C 3.986 -- 37 C 1.399 28 C 1.364 25 C 1.018 28 6 C 3.976 -- 29 C 1.458 27 C 1.364 69 H 0.957 29 6 C 3.982 -- 28 C 1.458 30 C 1.386 70 H 0.961 30 6 C 3.886 -- 29 C 1.386 32 C 1.332 31 F 0.987 31 9 F 1.128 -- 30 C 0.987 32 6 C 3.985 -- 37 C 1.393 30 C 1.332 33 C 0.998 33 6 C 3.942 -- 34 O 1.730 35 N 1.094 32 C 0.998 34 8 O 2.048 -- 33 C 1.730 35 N 0.110 35 7 N 3.437 -- 36 C 1.331 33 C 1.094 2 Mo 0.596 1 N 0.141 34 O 0.110 36 6 C 3.951 -- 1 N 1.495 35 N 1.331 71 H 0.916 37 6 C 3.986 -- 27 C 1.399 32 C 1.393 72 H 0.917 38 6 C 3.990 -- 39 C 1.021 75 H 0.980 74 H 0.960 73 H 0.944 39 6 C 3.914 -- 40 O 1.792 38 C 1.021 41 C 1.019 40 8 O 2.034 -- 39 C 1.792 41 6 C 3.987 -- 51 C 1.398 42 C 1.373 39 C 1.019 42 6 C 3.980 -- 43 C 1.456 41 C 1.373 76 H 0.961 43 6 C 3.985 -- 42 C 1.456 44 C 1.392 77 H 0.962 44 6 C 3.889 -- 43 C 1.392 46 C 1.344 45 F 0.974 45 9 F 1.110 -- 44 C 0.974 46 6 C 3.985 -- 51 C 1.400 44 C 1.344 47 C 1.000 47 6 C 3.940 -- 48 O 1.655 49 N 1.175 46 C 1.000 48 8 O 1.973 -- 47 C 1.655 49 N 0.114 49 7 N 3.026 -- 50 C 1.471 47 C 1.175 11 N 0.119 48 O 0.114 50 6 C 3.967 -- 49 N 1.471 11 N 1.416 78 H 0.867 51 6 C 3.979 -- 46 C 1.400 41 C 1.398 79 H 0.959 52 6 C 3.987 -- 53 C 1.031 80 H 0.979 82 H 0.957 81 H 0.928 53 6 C 3.915 -- 54 O 1.792 52 C 1.031 55 C 1.006 54 8 O 2.039 -- 53 C 1.792 55 6 C 3.986 -- 65 C 1.399 56 C 1.382 53 C 1.006 56 6 C 3.980 -- 57 C 1.445 55 C 1.382 83 H 0.959 57 6 C 3.985 -- 56 C 1.445 58 C 1.401 84 H 0.961 65 C 0.102 58 6 C 3.889 -- 57 C 1.401 60 C 1.337 59 F 0.961 59 9 F 1.106 -- 58 C 0.961 60 6 C 3.984 -- 65 C 1.401 58 C 1.337 61 C 0.986 61 6 C 3.932 -- 62 O 1.741 63 N 1.082 60 C 0.986 62 8 O 2.036 -- 61 C 1.741 63 7 N 3.411 -- 64 C 1.351 61 C 1.082 2 Mo 0.539 3 N 0.166 64 6 C 3.943 -- 3 N 1.489 63 N 1.351 85 H 0.923 65 6 C 3.980 -- 60 C 1.401 55 C 1.399 86 H 0.956 57 C 0.102 66 1 H 0.987 -- 24 C 0.927 67 1 H 0.993 -- 24 C 0.980 68 1 H 0.990 -- 24 C 0.944 69 1 H 0.989 -- 28 C 0.957 70 1 H 0.990 -- 29 C 0.961 71 1 H 0.987 -- 36 C 0.916 72 1 H 0.991 -- 37 C 0.917 73 1 H 0.991 -- 38 C 0.944 74 1 H 0.993 -- 38 C 0.960 75 1 H 0.994 -- 38 C 0.980 76 1 H 0.992 -- 42 C 0.961 77 1 H 0.991 -- 43 C 0.962 78 1 H 0.997 -- 50 C 0.867 79 1 H 0.995 -- 51 C 0.959 80 1 H 0.993 -- 52 C 0.979 81 1 H 0.987 -- 52 C 0.928 82 1 H 0.993 -- 52 C 0.957 83 1 H 0.991 -- 56 C 0.959 84 1 H 0.991 -- 57 C 0.961 85 1 H 0.993 -- 64 C 0.923 86 1 H 0.994 -- 65 C 0.956 87 7 N 3.403 -- 2 Mo 1.838 88 N 1.322 88 7 N 3.497 -- 87 N 1.322 90 H 0.911 89 H 0.863 2 Mo 0.326 89 1 H 0.943 -- 88 N 0.863 90 1 H 0.957 -- 88 N 0.911 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -3.361 8.221 10.988 full: -4.070 7.664 11.217 36.046 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -83.458 -120.400 -7.974 -30.083 112.989 91.432 q+dip: -74.561 -120.388 -16.909 -47.616 102.916 91.470 full: -73.093 -120.526 -19.817 -53.959 103.953 92.910 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 842.6761751 center of mass at/Å : -5.5824003 2.6835949 3.4499534 moments of inertia/u·Å² : 0.6381857E+04 0.1203354E+05 0.1536918E+05 rotational constants/cm⁻¹ : 0.2641493E-02 0.1400887E-02 0.1096846E-02 * 84 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.0308719 2 42 Mo 3 7 N 1.9982340 3 7 N 4 6 C 1.4320651 4 6 C 5 6 C 1.5425660 5 6 C 6 7 N 1.4973119 6 7 N 7 6 C 1.4813444 1 7 N 8 6 C 1.4381316 7 6 C 8 6 C 1.5326013 6 7 N 9 6 C 1.4809013 9 6 C 10 6 C 1.5246024 2 42 Mo 11 7 N 2.0315744 10 6 C 11 7 N 1.4545307 8 6 C 12 1 H 1.0959325 8 6 C 13 1 H 1.0971138 7 6 C 14 1 H 1.0956180 7 6 C 15 1 H 1.0947059 10 6 C 16 1 H 1.0963323 10 6 C 17 1 H 1.0952520 9 6 C 18 1 H 1.0943288 9 6 C 19 1 H 1.0951807 4 6 C 20 1 H 1.0977561 4 6 C 21 1 H 1.0952510 5 6 C 22 1 H 1.0924003 5 6 C 23 1 H 1.0910460 25 6 C 26 8 O 1.2213515 27 6 C 28 6 C 1.3978568 28 6 C 29 6 C 1.3831362 29 6 C 30 6 C 1.3865480 30 6 C 31 9 F 1.3369944 30 6 C 32 6 C 1.3966078 33 6 C 34 8 O 1.2115164 2 42 Mo 35 7 N 2.1669856 (max) 33 6 C 35 7 N 1.3908278 1 7 N 36 6 C 1.2965618 35 7 N 36 6 C 1.3299887 27 6 C 37 6 C 1.3912159 32 6 C 37 6 C 1.3891807 39 6 C 40 8 O 1.2166251 41 6 C 42 6 C 1.3956969 42 6 C 43 6 C 1.3824780 43 6 C 44 6 C 1.3861977 44 6 C 46 6 C 1.3933115 47 6 C 48 8 O 1.2262166 47 6 C 49 7 N 1.3672864 11 7 N 50 6 C 1.3123352 49 7 N 50 6 C 1.3021184 41 6 C 51 6 C 1.3902711 46 6 C 51 6 C 1.3887476 53 6 C 54 8 O 1.2158867 55 6 C 56 6 C 1.3936515 56 6 C 57 6 C 1.3833431 57 6 C 58 6 C 1.3820952 58 6 C 60 6 C 1.3946628 61 6 C 62 8 O 1.2130367 61 6 C 63 7 N 1.3904372 3 7 N 64 6 C 1.2930546 63 7 N 64 6 C 1.3250924 55 6 C 65 6 C 1.3911538 60 6 C 65 6 C 1.3873569 24 6 C 66 1 H 1.0900881 24 6 C 67 1 H 1.0867663 24 6 C 68 1 H 1.0878420 28 6 C 69 1 H 1.0783585 29 6 C 70 1 H 1.0787297 36 6 C 71 1 H 1.0924988 37 6 C 72 1 H 1.0807948 38 6 C 73 1 H 1.0885542 38 6 C 74 1 H 1.0868489 38 6 C 75 1 H 1.0871381 42 6 C 76 1 H 1.0775848 43 6 C 77 1 H 1.0789117 50 6 C 78 1 H 1.1091245 51 6 C 79 1 H 1.0802020 52 6 C 80 1 H 1.0870294 52 6 C 81 1 H 1.0904366 52 6 C 82 1 H 1.0870631 56 6 C 83 1 H 1.0778247 57 6 C 84 1 H 1.0786342 64 6 C 85 1 H 1.0929999 65 6 C 86 1 H 1.0794685 2 42 Mo 87 7 N 1.7467998 87 7 N 88 7 N 1.2760002 88 7 N 89 1 H 1.0275458 88 7 N 90 1 H 1.0188454 (min) * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0890247 1.1091245 1.0775848 6 C 6 C 21 1.4101562 1.5425660 1.3820952 1 H 7 N 2 1.0231956 1.0275458 1.0188454 6 C 7 N 15 1.3861325 1.4973119 1.2930546 7 N 7 N 1 1.2760002 1.2760002 1.2760002 6 C 8 O 6 1.2174388 1.2262166 1.2115164 6 C 9 F 1 1.3369944 1.3369944 1.3369944 7 N 42 Mo 5 1.9948931 2.1669856 1.7467998 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -2.57 19.09 20.78 28.29 34.21 39.13 eigval : 42.56 46.06 50.29 55.38 56.80 70.38 eigval : 75.14 78.89 80.51 87.38 89.06 93.76 eigval : 97.55 100.46 104.02 108.68 113.79 118.43 eigval : 127.80 128.13 133.62 139.07 147.84 154.59 eigval : 163.88 174.47 184.43 193.24 195.01 199.77 eigval : 203.51 213.94 218.66 222.21 226.30 233.02 eigval : 237.06 239.92 249.45 256.03 262.15 269.15 eigval : 279.83 283.52 286.31 299.32 311.01 317.74 eigval : 322.03 322.66 324.59 326.17 327.29 340.70 eigval : 349.73 359.66 366.33 379.50 386.69 397.57 eigval : 405.29 413.07 422.39 431.78 440.38 444.14 eigval : 451.07 454.65 474.22 475.13 476.11 485.09 eigval : 488.67 497.92 510.54 526.79 534.30 552.03 eigval : 556.54 558.45 558.93 561.93 565.57 571.42 eigval : 578.51 591.14 594.28 607.86 622.40 632.14 eigval : 645.02 645.72 652.59 667.11 669.25 680.96 eigval : 685.73 699.75 713.39 726.85 731.56 732.26 eigval : 745.78 795.73 813.81 822.64 833.06 833.77 eigval : 834.98 838.86 855.08 862.43 863.88 865.09 eigval : 873.23 889.05 898.14 904.35 908.60 913.66 eigval : 915.31 917.19 926.40 929.89 932.34 967.71 eigval : 979.92 980.12 980.61 980.76 996.96 1001.51 eigval : 1003.50 1026.78 1036.00 1042.85 1055.55 1057.13 eigval : 1064.86 1066.60 1091.79 1100.17 1100.68 1103.36 eigval : 1104.25 1108.42 1110.28 1116.59 1124.77 1134.80 eigval : 1143.77 1145.95 1152.78 1158.53 1170.46 1176.49 eigval : 1179.56 1179.57 1185.69 1198.93 1202.60 1213.62 eigval : 1215.69 1215.97 1223.08 1225.36 1227.01 1227.13 eigval : 1248.59 1266.47 1268.99 1270.88 1277.71 1279.47 eigval : 1287.96 1293.51 1299.40 1324.00 1328.39 1330.01 eigval : 1338.25 1343.26 1353.98 1358.38 1361.42 1391.54 eigval : 1394.92 1395.86 1398.18 1401.63 1404.92 1427.43 eigval : 1429.80 1431.04 1432.18 1437.76 1438.21 1439.48 eigval : 1440.40 1448.20 1450.27 1454.54 1455.90 1460.30 eigval : 1461.15 1464.55 1467.50 1526.36 1555.98 1564.06 eigval : 1565.36 1572.35 1573.32 1576.17 1582.52 1588.65 eigval : 1613.72 1648.83 1674.38 1676.87 1684.54 1692.49 eigval : 1697.85 2737.62 2903.72 2911.82 2916.82 2922.68 eigval : 2933.07 2935.21 2942.51 2944.63 2950.56 2952.73 eigval : 2955.24 2958.72 2974.92 2996.88 3006.23 3008.97 eigval : 3019.78 3028.16 3037.34 3040.84 3055.62 3058.24 eigval : 3061.58 3090.24 3095.74 3101.43 3106.26 3108.21 eigval : 3109.16 3118.51 3119.20 3119.67 3134.01 3275.12 reduced masses (amu) 1: 24.09 2: 22.33 3: 15.11 4: 23.64 5: 13.44 6: 15.48 7: 12.93 8: 13.87 9: 13.12 10: 14.07 11: 14.32 12: 12.95 13: 13.15 14: 15.23 15: 15.70 16: 14.02 17: 15.59 18: 15.91 19: 12.73 20: 13.36 21: 14.32 22: 14.13 23: 18.24 24: 14.70 25: 13.38 26: 13.13 27: 13.91 28: 15.09 29: 22.39 30: 13.99 31: 12.28 32: 14.31 33: 14.24 34: 19.59 35: 13.00 36: 13.61 37: 16.55 38: 14.67 39: 23.51 40: 24.27 41: 4.04 42: 16.39 43: 11.31 44: 11.13 45: 14.23 46: 10.14 47: 12.69 48: 4.90 49: 10.72 50: 14.14 51: 10.57 52: 12.23 53: 25.58 54: 11.10 55: 12.46 56: 12.65 57: 12.95 58: 17.97 59: 14.47 60: 13.73 61: 13.91 62: 13.96 63: 13.56 64: 13.94 65: 16.20 66: 16.05 67: 12.12 68: 15.03 69: 13.04 70: 15.74 71: 16.44 72: 15.79 73: 12.27 74: 11.26 75: 11.14 76: 12.45 77: 11.87 78: 14.24 79: 11.44 80: 11.56 81: 10.75 82: 10.66 83: 11.02 84: 10.57 85: 10.90 86: 11.25 87: 11.37 88: 12.71 89: 12.96 90: 10.28 91: 12.38 92: 11.34 93: 12.37 94: 11.49 95: 11.45 96: 11.41 97: 10.51 98: 10.33 99: 10.59 100: 10.73 101: 11.55 102: 11.83 103: 12.34 104: 11.21 105: 35.35 106: 11.05 107: 11.44 108: 11.73 109: 11.44 110: 12.23 111: 12.13 112: 11.98 113: 11.98 114: 11.95 115: 12.34 116: 5.98 117: 12.11 118: 11.51 119: 6.82 120: 4.84 121: 9.51 122: 4.29 123: 5.40 124: 3.71 125: 5.62 126: 6.45 127: 6.20 128: 3.93 129: 9.62 130: 3.75 131: 10.98 132: 7.01 133: 9.32 134: 4.30 135: 3.69 136: 3.66 137: 8.19 138: 8.62 139: 6.19 140: 7.64 141: 6.32 142: 6.62 143: 6.44 144: 6.58 145: 6.50 146: 7.67 147: 7.90 148: 6.89 149: 11.10 150: 10.13 151: 9.75 152: 10.44 153: 8.05 154: 6.79 155: 6.28 156: 5.42 157: 8.14 158: 7.70 159: 7.14 160: 8.79 161: 7.74 162: 6.46 163: 5.55 164: 6.40 165: 5.57 166: 4.33 167: 4.60 168: 4.61 169: 5.27 170: 7.77 171: 8.35 172: 7.10 173: 7.94 174: 6.59 175: 5.64 176: 5.24 177: 5.77 178: 6.20 179: 7.37 180: 5.11 181: 3.68 182: 11.11 183: 11.26 184: 11.05 185: 4.37 186: 4.12 187: 3.98 188: 4.37 189: 4.18 190: 11.92 191: 11.87 192: 11.91 193: 2.84 194: 3.63 195: 3.10 196: 3.29 197: 3.14 198: 9.12 199: 9.75 200: 6.51 201: 10.66 202: 10.93 203: 11.95 204: 5.95 205: 5.33 206: 2.06 207: 4.46 208: 2.54 209: 2.44 210: 2.08 211: 1.77 212: 1.98 213: 1.70 214: 3.02 215: 8.78 216: 9.82 217: 2.53 218: 9.26 219: 2.08 220: 14.18 221: 11.76 222: 11.95 223: 11.72 224: 11.74 225: 11.91 226: 11.73 227: 12.50 228: 12.68 229: 12.67 230: 13.14 231: 13.35 232: 13.32 233: 13.47 234: 13.29 235: 13.31 236: 1.69 237: 1.83 238: 1.89 239: 1.79 240: 1.79 241: 1.61 242: 1.77 243: 1.65 244: 1.77 245: 1.74 246: 1.93 247: 1.62 248: 1.64 249: 1.79 250: 1.72 251: 1.79 252: 1.82 253: 1.79 254: 1.58 255: 1.59 256: 1.57 257: 1.81 258: 1.80 259: 1.77 260: 1.80 261: 1.82 262: 1.83 263: 1.81 264: 1.81 265: 1.80 266: 1.89 267: 1.88 268: 1.88 269: 1.63 270: 1.91 IR intensities (km·mol⁻¹) 1: 3.82 2: 1.98 3: 0.60 4: 2.00 5: 0.12 6: 0.17 7: 1.68 8: 0.52 9: 0.08 10: 6.11 11: 0.07 12: 6.20 13: 7.50 14: 2.07 15: 0.47 16: 7.57 17: 4.57 18: 0.48 19: 1.11 20: 1.98 21: 4.76 22: 0.18 23: 4.52 24: 7.77 25: 2.55 26: 9.05 27: 12.36 28: 7.47 29: 3.04 30: 7.69 31: 3.11 32: 4.77 33: 2.10 34: 16.47 35: 5.68 36: 0.26 37: 4.97 38: 2.02 39: 2.69 40: 10.53 41: 2.20 42: 1.66 43: 18.26 44: 6.12 45: 4.10 46: 3.47 47: 8.21 48: 6.12 49: 11.74 50: 20.12 51: 19.94 52: 17.56 53: 20.37 54: 2.01 55: 2.47 56: 8.00 57: 2.92 58: 15.36 59: 1.14 60: 9.58 61: 7.16 62: 6.12 63: 7.28 64: 3.70 65: 8.32 66: 23.74 67: 2.93 68: 0.85 69: 20.66 70: 12.07 71: 39.25 72: 28.91 73: 4.23 74: 13.31 75: 1.06 76: 2.96 77: 2.60 78: 21.67 79: 3.53 80: 20.88 81: 8.74 82: 1.97 83: 18.74 84: 7.98 85: 2.67 86: 3.84 87: 4.03 88:141.87 89: 71.14 90: 11.02 91: 58.99 92: 14.14 93: 70.68 94: 32.58 95: 34.08 96: 3.20 97: 4.72 98: 6.21 99: 28.16 100: 6.68 101: 39.02 102: 26.38 103: 12.23 104: 17.22 105: 37.39 106: 0.81 107: 1.46 108: 15.41 109: 4.55 110: 3.31 111: 46.36 112: 39.01 113: 34.66 114: 25.29 115: 8.77 116: 52.95 117: 38.43 118: 23.63 119:110.84 120: 63.81 121: 5.24 122: 11.73 123: 4.46 124: 2.17 125: 13.09 126: 4.44 127: 6.57 128: 9.64 129: 24.79 130: 2.08 131: 20.36 132: 6.84 133: 46.49 134: 1.60 135: 0.89 136: 4.76 137: 36.81 138: 11.34 139: 14.59 140: 17.78 141: 14.87 142: 37.01 143: 28.92 144: 17.54 145: 26.75 146: 8.84 147: 68.15 148: 34.22 149: 33.65 150: 29.88 151: 9.71 152:217.05 153: 57.38 154: 63.62 155: 14.12 156: 12.85 157: 21.27 158: 44.18 159: 51.40 160:122.95 161:191.26 162: 64.91 163: 57.38 164:109.17 165: 14.50 166: 78.70 167:110.13 168: 35.63 169: 41.70 170:172.95 171:439.42 172: 77.77 173:714.60 174: 35.27 175: 29.95 176: 59.65 177:157.54 178:257.27 179:367.94 180: 48.03 181: 8.51 182:156.46 183:551.95 184: 60.62 185: 20.31 186: 27.25 187: 33.02 188: 16.94 189: 41.46 190: 0.92 191: 13.28 192: 0.28 193: 13.69 194: 2.38 195:122.51 196:125.58 197: 70.54 198:443.72 199:148.32 200:188.96 201: 61.74 202: 51.05 203:524.83 204:185.12 205:258.90 206: 36.72 207:116.53 208:105.09 209: 16.68 210: 11.01 211: 17.06 212: 5.86 213: 16.94 214: 53.77 215: 35.75 216: 16.89 217: 31.08 218: 45.32 219: 30.54 220:563.16 221: 55.97 222:207.02 223: 42.76 224:139.64 225:319.89 226:306.95 227:****** 228:198.96 229:748.61 230:380.97 231: 49.59 232:851.89 233:796.88 234:778.04 235:322.45 236:116.57 237: 8.21 238: 0.46 239: 1.92 240: 16.05 241: 1.42 242: 2.33 243: 16.47 244: 4.72 245: 2.65 246: 8.22 247: 9.58 248: 1.86 249: 2.39 250: 1.18 251: 36.41 252: 21.12 253: 3.24 254: 4.45 255: 6.86 256: 0.82 257: 16.76 258: 11.19 259: 7.54 260: 14.92 261: 1.47 262: 4.46 263: 1.55 264: 0.49 265: 1.37 266: 13.30 267: 7.40 268: 1.91 269:697.30 270:130.32 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 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 2.5661004275435553 ................................................... : SETUP : :.................................................: : # frequencies 264 : : # 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 2.57 -3.19433 ( 0.00%) -1.93611 (100.00%) -1.93612 2 19.09 -2.00548 ( 2.08%) -1.34173 ( 97.92%) -1.35555 3 20.78 -1.95536 ( 2.90%) -1.31665 ( 97.10%) -1.33515 4 28.29 -1.77266 ( 9.30%) -1.22520 ( 90.70%) -1.27612 5 34.21 -1.66031 ( 17.98%) -1.16892 ( 82.02%) -1.25729 6 39.13 -1.58092 ( 27.29%) -1.12913 ( 72.71%) -1.25241 7 42.56 -1.53141 ( 34.42%) -1.10429 ( 65.58%) -1.25129 8 46.06 -1.48478 ( 41.85%) -1.08089 ( 58.15%) -1.24993 9 50.29 -1.43293 ( 50.57%) -1.05485 ( 49.43%) -1.24605 10 55.38 -1.37606 ( 60.08%) -1.02626 ( 39.92%) -1.23643 11 56.80 -1.36116 ( 62.48%) -1.01877 ( 37.52%) -1.23271 12 70.38 -1.23514 ( 79.70%) -0.95526 ( 20.30%) -1.17832 13 75.14 -1.19679 ( 83.61%) -0.93589 ( 16.39%) -1.15401 14 78.89 -1.16822 ( 86.11%) -0.92144 ( 13.89%) -1.13393 15 80.51 -1.15636 ( 87.05%) -0.91543 ( 12.95%) -1.12516 16 87.38 -1.10846 ( 90.32%) -0.89116 ( 9.68%) -1.08742 17 89.06 -1.09735 ( 90.96%) -0.88552 ( 9.04%) -1.07821 18 93.76 -1.06739 ( 92.52%) -0.87029 ( 7.48%) -1.05264 19 97.55 -1.04434 ( 93.54%) -0.85856 ( 6.46%) -1.03235 20 100.46 -1.02725 ( 94.22%) -0.84986 ( 5.78%) -1.01700 21 104.02 -1.00700 ( 94.93%) -0.83952 ( 5.07%) -0.99851 22 108.68 -0.98160 ( 95.71%) -0.82654 ( 4.29%) -0.97496 23 113.79 -0.95502 ( 96.41%) -0.81293 ( 3.59%) -0.94991 24 118.43 -0.93198 ( 96.92%) -0.80111 ( 3.08%) -0.92795 25 127.80 -0.88814 ( 97.71%) -0.77853 ( 2.29%) -0.88563 26 128.13 -0.88669 ( 97.73%) -0.77778 ( 2.27%) -0.88422 27 133.62 -0.86261 ( 98.08%) -0.76534 ( 1.92%) -0.86074 28 139.07 -0.83978 ( 98.36%) -0.75350 ( 1.64%) -0.83836 29 147.84 -0.80495 ( 98.71%) -0.73538 ( 1.29%) -0.80405 30 154.59 -0.77964 ( 98.92%) -0.72216 ( 1.08%) -0.77901 31 163.88 -0.74673 ( 99.14%) -0.70488 ( 0.86%) -0.74637 32 174.47 -0.71161 ( 99.33%) -0.68632 ( 0.67%) -0.71145 33 184.43 -0.68069 ( 99.46%) -0.66987 ( 0.54%) -0.68063 34 193.24 -0.65488 ( 99.55%) -0.65605 ( 0.45%) -0.65489 35 195.01 -0.64987 ( 99.57%) -0.65335 ( 0.43%) -0.64988 36 199.77 -0.63660 ( 99.61%) -0.64620 ( 0.39%) -0.63664 37 203.51 -0.62644 ( 99.64%) -0.64071 ( 0.36%) -0.62650 38 213.94 -0.59923 ( 99.70%) -0.62592 ( 0.30%) -0.59931 39 218.66 -0.58741 ( 99.73%) -0.61945 ( 0.27%) -0.58749 40 222.21 -0.57872 ( 99.74%) -0.61468 ( 0.26%) -0.57881 41 226.30 -0.56889 ( 99.76%) -0.60927 ( 0.24%) -0.56899 42 233.02 -0.55324 ( 99.79%) -0.60061 ( 0.21%) -0.55334 43 237.06 -0.54409 ( 99.80%) -0.59552 ( 0.20%) -0.54419 44 239.92 -0.53770 ( 99.81%) -0.59196 ( 0.19%) -0.53780 45 249.45 -0.51713 ( 99.84%) -0.58042 ( 0.16%) -0.51723 46 256.03 -0.50349 ( 99.85%) -0.57271 ( 0.15%) -0.50359 47 262.15 -0.49117 ( 99.87%) -0.56570 ( 0.13%) -0.49127 48 269.15 -0.47753 ( 99.88%) -0.55790 ( 0.12%) -0.47763 49 279.83 -0.45758 ( 99.90%) -0.54638 ( 0.10%) -0.45767 50 283.52 -0.45091 ( 99.90%) -0.54250 ( 0.10%) -0.45100 51 286.31 -0.44593 ( 99.91%) -0.53959 ( 0.09%) -0.44602 52 299.32 -0.42358 ( 99.92%) -0.52643 ( 0.08%) -0.42366 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.212E+25 31693.262 187.746 200.841 ROT 0.830E+08 888.752 2.981 39.217 INT 0.176E+33 32582.014 190.727 240.058 TR 0.237E+29 1481.254 4.968 46.050 TOT 34063.2678 195.6949 286.1084 1197.0774 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.542833E-01 0.712748E+00 0.135939E+00 0.576809E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -161.240837612298 Eh :: ::.................................................:: :: total energy -161.817646761190 Eh :: :: zero point energy 0.658465187736 Eh :: :: G(RRHO) w/o ZPVE -0.081656038844 Eh :: :: G(RRHO) contrib. 0.576809148893 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -161.817646761190 Eh | | TOTAL ENTHALPY -161.104898300952 Eh | | TOTAL FREE ENERGY -161.240837612298 Eh | | GRADIENT NORM 0.000601843762 Eh/α | | HOMO-LUMO GAP 1.867690150977 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:30:38.679 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 34.576 sec * cpu-time: 0 d, 0 h, 6 min, 46.505 sec * ratio c/w: 11.757 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.260 sec * cpu-time: 0 d, 0 h, 0 min, 3.041 sec * ratio c/w: 11.711 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.611 sec * cpu-time: 0 d, 0 h, 2 min, 43.185 sec * ratio c/w: 11.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.404 sec * cpu-time: 0 d, 0 h, 3 min, 57.700 sec * ratio c/w: 11.650 speedup