----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:27:09.595 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node318 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111111111111 1111111111111111111111111111111111111111111111122221 # atoms in fragment 1/2: 120 4 fragment masses (1/2) : 1050.96 30.03 CMA distance (Bohr) : 10.779 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 349 : : # atomic orbitals 348 : : # shells 198 : : # electrons 377 : : 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 -211.8531361 -0.211853E+03 0.687E+00 1.75 0.0 T 2 -211.0002711 0.852865E+00 0.847E+00 0.03 1.0 T 3 -213.4265765 -0.242631E+01 0.261E+00 0.49 1.0 T 4 -213.3858318 0.407448E-01 0.228E+00 1.00 1.0 T 5 -213.3257441 0.600877E-01 0.170E+00 0.12 1.0 T 6 -213.4978763 -0.172132E+00 0.216E+00 1.24 1.0 T 7 -213.5207242 -0.228478E-01 0.134E+00 1.18 1.0 T 8 -213.5489136 -0.281894E-01 0.455E-01 0.76 1.0 T 9 -213.5517295 -0.281597E-02 0.286E-01 0.57 1.0 T 10 -213.5521494 -0.419875E-03 0.205E-01 0.48 1.0 T 11 -213.5528656 -0.716204E-03 0.158E-01 0.38 1.0 T 12 -213.5533722 -0.506605E-03 0.665E-02 0.27 1.0 T 13 -213.5532976 0.745848E-04 0.843E-02 0.19 1.0 T 14 -213.5534825 -0.184869E-03 0.140E-02 0.23 1.0 T 15 -213.5534784 0.410856E-05 0.211E-02 0.24 1.0 T 16 -213.5534839 -0.553048E-05 0.549E-03 0.23 1.6 T 17 -213.5534840 -0.184831E-07 0.657E-03 0.22 1.4 T 18 -213.5534848 -0.823019E-06 0.123E-03 0.23 7.3 T 19 -213.5534848 -0.411328E-07 0.415E-04 0.23 21.6 T 20 -213.5534848 -0.423020E-08 0.151E-04 0.23 59.4 T *** convergence criteria satisfied after 20 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8649044 -23.5352 ... ... ... ... 183 2.0000 -0.4221391 -11.4870 184 2.0000 -0.4113970 -11.1947 185 2.0000 -0.4076128 -11.0917 186 2.0000 -0.4017795 -10.9330 187 2.0000 -0.3954004 -10.7594 188 2.0000 -0.3789121 -10.3107 189 0.9880 -0.3441341 -9.3644 (HOMO) 190 0.0120 -0.3357598 -9.1365 (LUMO) 191 0.0000 -0.3254426 -8.8557 192 -0.3189240 -8.6784 193 -0.3152488 -8.5784 194 -0.3018705 -8.2143 ... ... ... 348 1.3490013 36.7082 ------------------------------------------------------------- HL-Gap 0.0083744 Eh 0.2279 eV Fermi-level -0.3507351 Eh -9.5440 eV SCC (total) 0 d, 0 h, 0 min, 0.540 sec SCC setup ... 0 min, 0.005 sec ( 1.000%) Dispersion ... 0 min, 0.006 sec ( 1.042%) classical contributions ... 0 min, 0.000 sec ( 0.075%) integral evaluation ... 0 min, 0.019 sec ( 3.428%) iterations ... 0 min, 0.424 sec ( 78.523%) molecular gradient ... 0 min, 0.084 sec ( 15.545%) printout ... 0 min, 0.002 sec ( 0.377%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.903844911908 Eh :: :: total w/o Gsasa/hb -210.853368980869 Eh :: :: gradient norm 0.092801897143 Eh/a0 :: :: HOMO-LUMO gap 0.227878026182 eV :: ::.................................................:: :: SCC energy -213.553484818664 Eh :: :: -> isotropic ES 0.366194325074 Eh :: :: -> anisotropic ES -0.010115459398 Eh :: :: -> anisotropic XC 0.087701405856 Eh :: :: -> dispersion -0.193062353644 Eh :: :: -> Gsolv -0.097148953496 Eh :: :: -> Gelec -0.046673022457 Eh :: :: -> Gsasa -0.054999810910 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.632033012638 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999998 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 372 : : ANC micro-cycles 20 : : degrees of freedom 366 : :.................................................: : 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 9.9998481004048723E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010072 0.010201 0.010230 0.010340 0.010355 0.010390 0.010496 0.010566 0.010621 0.010720 0.010741 Highest eigenvalues 2.107587 2.139986 2.201500 2.229484 2.234118 2.242923 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -213.5534848 -0.213553E+03 0.511E-05 0.23 0.0 T 2 -213.5534848 0.493969E-10 0.589E-05 0.23 152.4 T 3 -213.5534848 -0.124174E-09 0.458E-05 0.23 196.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.083 sec * total energy : -210.9038449 Eh change -0.4785079E-09 Eh gradient norm : 0.0928019 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3984217 α lambda -0.1982228E-01 maximum displ.: 0.0905134 α in ANC's #83, #41, #76, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -213.6850836 -0.213685E+03 0.191E-01 0.27 0.0 T 2 -213.6850937 -0.101396E-04 0.257E-01 0.22 1.0 T 3 -213.6854167 -0.323042E-03 0.886E-02 0.26 1.0 T 4 -213.6854058 0.109311E-04 0.704E-02 0.24 1.0 T 5 -213.6854389 -0.330624E-04 0.204E-02 0.25 1.0 T 6 -213.6854468 -0.790489E-05 0.110E-02 0.25 1.0 T 7 -213.6854490 -0.222535E-05 0.440E-03 0.25 2.0 T 8 -213.6854492 -0.216684E-06 0.277E-03 0.25 3.2 T 9 -213.6854493 -0.101963E-06 0.178E-03 0.25 5.0 T 10 -213.6854493 -0.219420E-07 0.574E-04 0.25 15.7 T 11 -213.6854494 -0.939130E-08 0.288E-04 0.25 31.2 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.083 sec * total energy : -210.9173482 Eh change -0.1350327E-01 Eh gradient norm : 0.0326612 Eh/α predicted -0.1149688E-01 ( -14.86%) displ. norm : 0.4640193 α lambda -0.6985043E-02 maximum displ.: 0.1791576 α in ANC's #41, #42, #26, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -213.7566045 -0.213757E+03 0.163E-01 0.24 0.0 T 2 -213.7564893 0.115202E-03 0.239E-01 0.24 1.0 T 3 -213.7568479 -0.358637E-03 0.615E-02 0.26 1.0 T 4 -213.7568198 0.281623E-04 0.465E-02 0.23 1.0 T 5 -213.7568628 -0.430047E-04 0.319E-02 0.25 1.0 T 6 -213.7568730 -0.102450E-04 0.699E-03 0.25 1.3 T 7 -213.7568731 -0.123943E-06 0.462E-03 0.25 1.9 T 8 -213.7568734 -0.281587E-06 0.241E-03 0.25 3.7 T 9 -213.7568735 -0.850536E-07 0.136E-03 0.25 6.6 T 10 -213.7568735 -0.195041E-08 0.652E-04 0.25 13.8 T 11 -213.7568735 -0.854462E-08 0.266E-04 0.25 33.8 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.083 sec * total energy : -210.9217362 Eh change -0.4387998E-02 Eh gradient norm : 0.0173954 Eh/α predicted -0.4244508E-02 ( -3.27%) displ. norm : 0.5015214 α lambda -0.3782887E-02 maximum displ.: 0.1655995 α in ANC's #26, #37, #15, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -213.7779771 -0.213778E+03 0.144E-01 0.22 0.0 T 2 -213.7778641 0.112965E-03 0.193E-01 0.26 1.0 T 3 -213.7781366 -0.272510E-03 0.638E-02 0.23 1.0 T 4 -213.7781444 -0.777339E-05 0.529E-02 0.24 1.0 T 5 -213.7781536 -0.920515E-05 0.176E-02 0.23 1.0 T 6 -213.7781562 -0.256616E-05 0.110E-02 0.24 1.0 T 7 -213.7781569 -0.759730E-06 0.232E-03 0.24 3.9 T 8 -213.7781570 -0.545852E-07 0.149E-03 0.24 6.0 T 9 -213.7781569 0.443364E-07 0.139E-03 0.24 6.5 T 10 -213.7781571 -0.118251E-06 0.636E-04 0.24 14.1 T 11 -213.7781571 -0.445181E-08 0.300E-04 0.24 29.9 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.083 sec * total energy : -210.9239608 Eh change -0.2224627E-02 Eh gradient norm : 0.0200150 Eh/α predicted -0.2367208E-02 ( 6.41%) displ. norm : 0.5317731 α lambda -0.3065251E-02 maximum displ.: 0.1804908 α in ANC's #26, #41, #15, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -213.7731299 -0.213773E+03 0.137E-01 0.19 0.0 T 2 -213.7726748 0.455151E-03 0.275E-01 0.26 1.0 T 3 -213.7733996 -0.724804E-03 0.462E-02 0.22 1.0 T 4 -213.7734001 -0.546144E-06 0.425E-02 0.22 1.0 T 5 -213.7733972 0.291873E-05 0.307E-02 0.21 1.0 T 6 -213.7734088 -0.116120E-04 0.195E-02 0.23 1.0 T 7 -213.7734177 -0.886929E-05 0.434E-03 0.22 2.1 T 8 -213.7734178 -0.891035E-07 0.168E-03 0.22 5.3 T 9 -213.7734177 0.568278E-07 0.169E-03 0.22 5.3 T 10 -213.7734178 -0.115076E-06 0.728E-04 0.22 12.3 T 11 -213.7734178 -0.848559E-08 0.382E-04 0.22 23.5 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.083 sec * total energy : -210.9264595 Eh change -0.2498700E-02 Eh gradient norm : 0.0170783 Eh/α predicted -0.1966026E-02 ( -21.32%) displ. norm : 0.6879478 α lambda -0.3283170E-02 maximum displ.: 0.2587939 α in ANC's #26, #15, #23, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -213.7592631 -0.213759E+03 0.197E-01 0.16 0.0 T 2 -213.7575031 0.175997E-02 0.516E-01 0.31 1.0 T 3 -213.7598260 -0.232291E-02 0.874E-02 0.23 1.0 T 4 -213.7596925 0.133510E-03 0.114E-01 0.17 1.0 T 5 -213.7598346 -0.142142E-03 0.737E-02 0.22 1.0 T 6 -213.7599749 -0.140299E-03 0.219E-02 0.20 1.0 T 7 -213.7599811 -0.615600E-05 0.834E-03 0.20 1.1 T 8 -213.7599821 -0.103887E-05 0.321E-03 0.20 2.8 T 9 -213.7599822 -0.974917E-07 0.203E-03 0.20 4.4 T 10 -213.7599823 -0.319253E-07 0.125E-03 0.20 7.2 T 11 -213.7599823 -0.270839E-07 0.505E-04 0.20 17.8 T 12 -213.7599823 -0.381951E-08 0.215E-04 0.20 41.7 T SCC iter. ... 0 min, 0.248 sec gradient ... 0 min, 0.083 sec * total energy : -210.9292265 Eh change -0.2766971E-02 Eh gradient norm : 0.0131221 Eh/α predicted -0.2418507E-02 ( -12.59%) displ. norm : 0.7707645 α lambda -0.3032641E-02 maximum displ.: 0.3008943 α in ANC's #26, #15, #23, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -213.7526292 -0.213753E+03 0.289E-01 0.14 0.0 T 2 -213.7474413 0.518792E-02 0.853E-01 0.43 1.0 T 3 -213.7533901 -0.594883E-02 0.202E-01 0.27 1.0 T 4 -213.7528617 0.528438E-03 0.222E-01 0.14 1.0 T 5 -213.7540719 -0.121024E-02 0.787E-02 0.20 1.0 T 6 -213.7542532 -0.181286E-03 0.288E-02 0.19 1.0 T 7 -213.7542858 -0.326021E-04 0.173E-02 0.19 1.0 T 8 -213.7542922 -0.636992E-05 0.497E-03 0.19 1.8 T 9 -213.7542924 -0.221033E-06 0.295E-03 0.18 3.0 T 10 -213.7542922 0.150995E-06 0.294E-03 0.19 3.1 T 11 -213.7542925 -0.243998E-06 0.768E-04 0.18 11.7 T 12 -213.7542925 -0.871268E-08 0.219E-04 0.18 40.9 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.083 sec * total energy : -210.9319350 Eh change -0.2708539E-02 Eh gradient norm : 0.0140256 Eh/α predicted -0.2417138E-02 ( -10.76%) displ. norm : 0.8126640 α lambda -0.3154001E-02 maximum displ.: 0.3167134 α in ANC's #26, #15, #11, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -213.7545596 -0.213755E+03 0.372E-01 0.12 0.0 T 2 -213.7454122 0.914740E-02 0.112E+00 0.52 1.0 T 3 -213.7554844 -0.100722E-01 0.293E-01 0.30 1.0 T 4 -213.7571396 -0.165522E-02 0.938E-02 0.16 1.0 T 5 -213.7570749 0.646685E-04 0.866E-02 0.19 1.0 T 6 -213.7574488 -0.373831E-03 0.340E-02 0.17 1.0 T 7 -213.7574648 -0.160773E-04 0.882E-03 0.17 1.0 T 8 -213.7574664 -0.153929E-05 0.488E-03 0.17 1.8 T 9 -213.7574667 -0.324919E-06 0.339E-03 0.17 2.7 T 10 -213.7574661 0.567915E-06 0.484E-03 0.18 1.9 T 11 -213.7574668 -0.626797E-06 0.181E-03 0.17 5.0 T 12 -213.7574669 -0.107400E-06 0.633E-04 0.17 14.2 T 13 -213.7574669 -0.675294E-08 0.549E-04 0.17 16.4 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.083 sec * total energy : -210.9348578 Eh change -0.2922801E-02 Eh gradient norm : 0.0142774 Eh/α predicted -0.2618512E-02 ( -10.41%) displ. norm : 0.8533551 α lambda -0.3536114E-02 maximum displ.: 0.3249723 α in ANC's #26, #15, #11, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -213.7665100 -0.213767E+03 0.301E-01 0.14 0.0 T 2 -213.7619747 0.453530E-02 0.808E-01 0.35 1.0 T 3 -213.7676168 -0.564209E-02 0.133E-01 0.21 1.0 T 4 -213.7679344 -0.317606E-03 0.783E-02 0.16 1.0 T 5 -213.7673720 0.562479E-03 0.105E-01 0.21 1.0 T 6 -213.7680176 -0.645691E-03 0.413E-02 0.16 1.0 T 7 -213.7680476 -0.299204E-04 0.123E-02 0.18 1.0 T 8 -213.7680438 0.376466E-05 0.162E-02 0.17 1.0 T 9 -213.7680486 -0.477309E-05 0.105E-02 0.17 1.0 T 10 -213.7680517 -0.310313E-05 0.174E-03 0.17 5.2 T 11 -213.7680517 -0.417846E-07 0.716E-04 0.17 12.5 T 12 -213.7680517 -0.118283E-07 0.313E-04 0.17 28.7 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.083 sec * total energy : -210.9382639 Eh change -0.3406079E-02 Eh gradient norm : 0.0159905 Eh/α predicted -0.3055612E-02 ( -10.29%) displ. norm : 0.8584094 α lambda -0.4298023E-02 maximum displ.: 0.3210275 α in ANC's #15, #26, #11, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -213.7890935 -0.213789E+03 0.272E-01 0.23 0.0 T 2 -213.7822066 0.688692E-02 0.424E-01 0.12 1.0 T 3 -213.7885607 -0.635409E-02 0.323E-01 0.33 1.0 T 4 -213.7904169 -0.185627E-02 0.974E-02 0.25 1.0 T 5 -213.7890397 0.137726E-02 0.207E-01 0.14 1.0 T 6 -213.7905749 -0.153521E-02 0.857E-02 0.24 1.0 T 7 -213.7907512 -0.176305E-03 0.383E-02 0.22 1.0 T 8 -213.7907938 -0.425888E-04 0.203E-02 0.20 1.0 T 9 -213.7908059 -0.121030E-04 0.720E-03 0.20 1.2 T 10 -213.7908079 -0.205631E-05 0.253E-03 0.19 3.5 T 11 -213.7908079 0.622948E-07 0.362E-03 0.19 2.5 T 12 -213.7908081 -0.215749E-06 0.168E-03 0.19 5.4 T 13 -213.7908082 -0.146046E-06 0.896E-04 0.19 10.0 T 14 -213.7908082 -0.107386E-07 0.665E-04 0.19 13.5 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.083 sec * total energy : -210.9419777 Eh change -0.3713838E-02 Eh gradient norm : 0.0208283 Eh/α predicted -0.3732557E-02 ( 0.50%) displ. norm : 0.8947535 α lambda -0.3909536E-02 maximum displ.: 0.3403885 α in ANC's #26, #15, #11, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -213.7849261 -0.213785E+03 0.193E-01 0.24 0.0 T 2 -213.7847342 0.191936E-03 0.267E-01 0.27 1.0 T 3 -213.7852912 -0.556993E-03 0.882E-02 0.22 1.0 T 4 -213.7853016 -0.104318E-04 0.667E-02 0.24 1.0 T 5 -213.7853244 -0.228006E-04 0.378E-02 0.22 1.0 T 6 -213.7853467 -0.222817E-04 0.104E-02 0.23 1.0 T 7 -213.7853469 -0.218675E-06 0.749E-03 0.23 1.2 T 8 -213.7853470 -0.127539E-06 0.564E-03 0.23 1.6 T 9 -213.7853472 -0.224671E-06 0.222E-03 0.23 4.0 T 10 -213.7853473 -0.730603E-07 0.937E-04 0.23 9.6 T 11 -213.7853473 -0.235125E-07 0.730E-04 0.23 12.3 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.083 sec * total energy : -210.9445112 Eh change -0.2533494E-02 Eh gradient norm : 0.0326538 Eh/α predicted -0.3519747E-02 ( 38.93%) displ. norm : 0.4953464 α lambda -0.3489814E-02 maximum displ.: 0.1508113 α in ANC's #11, #17, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -213.7990643 -0.213799E+03 0.147E-01 0.29 0.0 T 2 -213.7988489 0.215422E-03 0.205E-01 0.27 1.0 T 3 -213.7994235 -0.574662E-03 0.518E-02 0.29 1.0 T 4 -213.7994044 0.191074E-04 0.558E-02 0.26 1.0 T 5 -213.7994434 -0.389378E-04 0.265E-02 0.28 1.0 T 6 -213.7994491 -0.575451E-05 0.743E-03 0.28 1.2 T 7 -213.7994496 -0.489360E-06 0.371E-03 0.28 2.4 T 8 -213.7994496 0.760747E-08 0.357E-03 0.28 2.5 T 9 -213.7994497 -0.137604E-06 0.192E-03 0.28 4.7 T 10 -213.7994498 -0.416170E-07 0.852E-04 0.28 10.5 T 11 -213.7994498 -0.118701E-07 0.521E-04 0.28 17.2 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.083 sec * total energy : -210.9465182 Eh change -0.2006933E-02 Eh gradient norm : 0.0270802 Eh/α predicted -0.2173065E-02 ( 8.28%) displ. norm : 0.5619001 α lambda -0.2938468E-02 maximum displ.: 0.2339258 α in ANC's #15, #11, #26, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -213.7752482 -0.213775E+03 0.156E-01 0.23 0.0 T 2 -213.7732698 0.197842E-02 0.295E-01 0.19 1.0 T 3 -213.7761123 -0.284247E-02 0.771E-02 0.25 1.0 T 4 -213.7760951 0.171808E-04 0.574E-02 0.22 1.0 T 5 -213.7761425 -0.474505E-04 0.250E-02 0.24 1.0 T 6 -213.7761639 -0.213262E-04 0.138E-02 0.23 1.0 T 7 -213.7761623 0.156199E-05 0.109E-02 0.24 1.0 T 8 -213.7761675 -0.521793E-05 0.212E-03 0.24 4.2 T 9 -213.7761676 -0.487919E-07 0.131E-03 0.24 6.8 T 10 -213.7761675 0.147563E-07 0.974E-04 0.24 9.2 T 11 -213.7761676 -0.399610E-07 0.349E-04 0.24 25.7 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.083 sec * total energy : -210.9477598 Eh change -0.1241591E-02 Eh gradient norm : 0.0236318 Eh/α predicted -0.1933122E-02 ( 55.70%) displ. norm : 0.3743183 α lambda -0.2304250E-02 maximum displ.: 0.1430133 α in ANC's #11, #13, #26, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -213.7736575 -0.213774E+03 0.120E-01 0.20 0.0 T 2 -213.7715844 0.207315E-02 0.204E-01 0.33 1.0 T 3 -213.7744282 -0.284383E-02 0.668E-02 0.23 1.0 T 4 -213.7744418 -0.136398E-04 0.443E-02 0.24 1.0 T 5 -213.7744505 -0.866090E-05 0.212E-02 0.23 1.0 T 6 -213.7744561 -0.559818E-05 0.113E-02 0.23 1.0 T 7 -213.7744576 -0.153047E-05 0.435E-03 0.23 2.1 T 8 -213.7744578 -0.157066E-06 0.207E-03 0.23 4.3 T 9 -213.7744578 -0.367897E-07 0.120E-03 0.23 7.5 T 10 -213.7744578 -0.266209E-07 0.594E-04 0.23 15.1 T 11 -213.7744579 -0.337295E-08 0.348E-04 0.23 25.8 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.083 sec * total energy : -210.9489894 Eh change -0.1229603E-02 Eh gradient norm : 0.0173835 Eh/α predicted -0.1313553E-02 ( 6.83%) displ. norm : 0.4242058 α lambda -0.1224459E-02 maximum displ.: 0.1559273 α in ANC's #11, #15, #26, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -213.7808860 -0.213781E+03 0.802E-02 0.26 0.0 T 2 -213.7808642 0.217332E-04 0.961E-02 0.26 1.0 T 3 -213.7809686 -0.104383E-03 0.398E-02 0.24 1.0 T 4 -213.7809590 0.960453E-05 0.325E-02 0.26 1.0 T 5 -213.7809799 -0.208356E-04 0.161E-02 0.25 1.0 T 6 -213.7809824 -0.251590E-05 0.392E-03 0.25 2.3 T 7 -213.7809824 -0.229450E-07 0.303E-03 0.25 3.0 T 8 -213.7809823 0.911598E-07 0.228E-03 0.25 3.9 T 9 -213.7809825 -0.147885E-06 0.134E-03 0.25 6.7 T 10 -213.7809825 -0.161960E-07 0.648E-04 0.25 13.8 T 11 -213.7809825 -0.175930E-07 0.199E-04 0.25 45.1 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.083 sec * total energy : -210.9496648 Eh change -0.6754259E-03 Eh gradient norm : 0.0145398 Eh/α predicted -0.7224047E-03 ( 6.96%) displ. norm : 0.3687897 α lambda -0.1236445E-02 maximum displ.: 0.1282619 α in ANC's #13, #16, #11, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -213.7959087 -0.213796E+03 0.769E-02 0.24 0.0 T 2 -213.7955272 0.381489E-03 0.149E-01 0.19 1.0 T 3 -213.7960064 -0.479200E-03 0.376E-02 0.24 1.0 T 4 -213.7959922 0.141957E-04 0.391E-02 0.24 1.0 T 5 -213.7960089 -0.167710E-04 0.134E-02 0.23 1.0 T 6 -213.7960131 -0.417252E-05 0.581E-03 0.23 1.5 T 7 -213.7960132 -0.132204E-06 0.186E-03 0.23 4.8 T 8 -213.7960133 -0.965276E-07 0.102E-03 0.23 8.8 T 9 -213.7960133 -0.102312E-07 0.995E-04 0.23 9.0 T 10 -213.7960134 -0.221118E-08 0.470E-04 0.23 19.1 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.082 sec * total energy : -210.9503323 Eh change -0.6675142E-03 Eh gradient norm : 0.0124786 Eh/α predicted -0.7023100E-03 ( 5.21%) displ. norm : 0.4950938 α lambda -0.9967486E-03 maximum displ.: 0.2012273 α in ANC's #11, #13, #15, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -213.7949451 -0.213795E+03 0.671E-02 0.22 0.0 T 2 -213.7949361 0.903087E-05 0.670E-02 0.22 1.0 T 3 -213.7949806 -0.445165E-04 0.381E-02 0.23 1.0 T 4 -213.7949838 -0.319269E-05 0.293E-02 0.22 1.0 T 5 -213.7949838 -0.327378E-08 0.167E-02 0.23 1.0 T 6 -213.7949926 -0.884081E-05 0.341E-03 0.23 2.6 T 7 -213.7949926 0.829440E-07 0.239E-03 0.23 3.8 T 8 -213.7949927 -0.158263E-06 0.135E-03 0.23 6.7 T 9 -213.7949928 -0.839779E-07 0.388E-04 0.23 23.1 T 10 -213.7949928 -0.286789E-08 0.248E-04 0.23 36.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.083 sec * total energy : -210.9508732 Eh change -0.5409043E-03 Eh gradient norm : 0.0136859 Eh/α predicted -0.6205376E-03 ( 14.72%) displ. norm : 0.3592124 α lambda -0.6252950E-03 maximum displ.: 0.1311594 α in ANC's #11, #13, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -213.7906519 -0.213791E+03 0.603E-02 0.20 0.0 T 2 -213.7905619 0.899895E-04 0.973E-02 0.23 1.0 T 3 -213.7906769 -0.114943E-03 0.322E-02 0.21 1.0 T 4 -213.7906806 -0.369506E-05 0.270E-02 0.21 1.0 T 5 -213.7906825 -0.194052E-05 0.625E-03 0.21 1.4 T 6 -213.7906833 -0.787658E-06 0.261E-03 0.21 3.4 T 7 -213.7906833 -0.391607E-07 0.100E-03 0.21 9.0 T 8 -213.7906833 -0.143052E-07 0.734E-04 0.21 12.2 T 9 -213.7906834 -0.526154E-08 0.299E-04 0.21 30.0 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.9513227 Eh change -0.4495292E-03 Eh gradient norm : 0.0079640 Eh/α predicted -0.3529949E-03 ( -21.47%) displ. norm : 0.4183870 α lambda -0.5505155E-03 maximum displ.: 0.1490314 α in ANC's #13, #11, #16, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -213.7904661 -0.213790E+03 0.608E-02 0.20 0.0 T 2 -213.7904681 -0.191928E-05 0.599E-02 0.20 1.0 T 3 -213.7904816 -0.135094E-04 0.290E-02 0.20 1.0 T 4 -213.7904654 0.162106E-04 0.334E-02 0.21 1.0 T 5 -213.7904841 -0.186983E-04 0.616E-03 0.20 1.5 T 6 -213.7904848 -0.754492E-06 0.288E-03 0.20 3.1 T 7 -213.7904849 -0.496431E-07 0.124E-03 0.20 7.2 T 8 -213.7904849 -0.157428E-07 0.841E-04 0.20 10.7 T 9 -213.7904849 -0.866345E-08 0.285E-04 0.20 31.5 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.083 sec * total energy : -210.9517188 Eh change -0.3961068E-03 Eh gradient norm : 0.0067384 Eh/α predicted -0.3234425E-03 ( -18.34%) displ. norm : 0.4125428 α lambda -0.3615567E-03 maximum displ.: 0.1450705 α in ANC's #13, #11, #16, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -213.7892260 -0.213789E+03 0.575E-02 0.19 0.0 T 2 -213.7892262 -0.227819E-06 0.552E-02 0.20 1.0 T 3 -213.7892396 -0.133747E-04 0.271E-02 0.20 1.0 T 4 -213.7892360 0.363863E-05 0.172E-02 0.19 1.0 T 5 -213.7892401 -0.418075E-05 0.114E-02 0.20 1.0 T 6 -213.7892417 -0.151138E-05 0.201E-03 0.20 4.5 T 7 -213.7892416 0.274572E-07 0.176E-03 0.20 5.1 T 8 -213.7892417 -0.812054E-07 0.747E-04 0.20 12.0 T 9 -213.7892417 -0.983553E-08 0.327E-04 0.20 27.4 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.9519685 Eh change -0.2496381E-03 Eh gradient norm : 0.0069072 Eh/α predicted -0.2115511E-03 ( -15.26%) displ. norm : 0.3432256 α lambda -0.2610713E-03 maximum displ.: 0.1106969 α in ANC's #13, #11, #16, ... * RMSD in coord.: 0.7946771 α energy gain -0.4812357E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9913310986646606E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010059 0.010167 0.010184 0.010249 0.010323 0.010365 0.010384 0.010472 0.010612 0.010727 0.010769 Highest eigenvalues 2.190263 2.218492 2.260742 2.323917 2.338565 2.339826 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -213.7899925 -0.213790E+03 0.504E-02 0.19 0.0 T 2 -213.7899813 0.112249E-04 0.509E-02 0.19 1.0 T 3 -213.7899945 -0.132340E-04 0.252E-02 0.20 1.0 T 4 -213.7899526 0.418697E-04 0.511E-02 0.18 1.0 T 5 -213.7900014 -0.487707E-04 0.744E-03 0.19 1.2 T 6 -213.7900039 -0.251435E-05 0.207E-03 0.19 4.3 T 7 -213.7900040 -0.442606E-07 0.141E-03 0.19 6.4 T 8 -213.7900040 -0.270450E-07 0.486E-04 0.19 18.5 T 9 -213.7900040 0.813117E-09 0.389E-04 0.19 23.1 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.083 sec * total energy : -210.9521203 Eh change -0.1518317E-03 Eh gradient norm : 0.0074302 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0655669 α lambda -0.1166513E-03 maximum displ.: 0.0232497 α in ANC's #14, #15, #19, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -213.7910318 -0.213791E+03 0.182E-02 0.19 0.0 T 2 -213.7910180 0.137959E-04 0.208E-02 0.19 1.0 T 3 -213.7910315 -0.135423E-04 0.129E-02 0.20 1.0 T 4 -213.7910370 -0.540622E-05 0.114E-02 0.19 1.0 T 5 -213.7910359 0.101572E-05 0.703E-03 0.19 1.3 T 6 -213.7910382 -0.223792E-05 0.172E-03 0.19 5.2 T 7 -213.7910382 -0.762702E-08 0.995E-04 0.19 9.0 T 8 -213.7910382 -0.285352E-07 0.462E-04 0.19 19.5 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9522287 Eh change -0.1083506E-03 Eh gradient norm : 0.0041857 Eh/α predicted -0.6704708E-04 ( -38.12%) displ. norm : 0.2585971 α lambda -0.3472189E-03 maximum displ.: 0.0866055 α in ANC's #14, #5, #19, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -213.7925177 -0.213793E+03 0.623E-02 0.19 0.0 T 2 -213.7924412 0.764934E-04 0.736E-02 0.19 1.0 T 3 -213.7925696 -0.128366E-03 0.294E-02 0.20 1.0 T 4 -213.7924723 0.972751E-04 0.623E-02 0.17 1.0 T 5 -213.7925859 -0.113558E-03 0.185E-02 0.19 1.0 T 6 -213.7925914 -0.556291E-05 0.738E-03 0.19 1.2 T 7 -213.7925918 -0.409860E-06 0.371E-03 0.19 2.4 T 8 -213.7925921 -0.304552E-06 0.123E-03 0.19 7.3 T 9 -213.7925921 -0.371060E-08 0.908E-04 0.19 9.9 T 10 -213.7925922 -0.193112E-07 0.598E-04 0.19 15.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.083 sec * total energy : -210.9523294 Eh change -0.1007044E-03 Eh gradient norm : 0.0081509 Eh/α predicted -0.1852383E-03 ( 83.94%) displ. norm : 0.1348863 α lambda -0.2554781E-03 maximum displ.: 0.0531874 α in ANC's #14, #17, #19, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -213.7922090 -0.213792E+03 0.406E-02 0.20 0.0 T 2 -213.7921659 0.431026E-04 0.446E-02 0.18 1.0 T 3 -213.7921957 -0.297767E-04 0.301E-02 0.20 1.0 T 4 -213.7922203 -0.246435E-04 0.203E-02 0.19 1.0 T 5 -213.7922092 0.111420E-04 0.152E-02 0.19 1.0 T 6 -213.7922231 -0.138812E-04 0.231E-03 0.19 3.9 T 7 -213.7922230 0.116063E-06 0.198E-03 0.20 4.5 T 8 -213.7922232 -0.194739E-06 0.429E-04 0.19 20.9 T 9 -213.7922232 -0.669078E-08 0.223E-04 0.19 40.3 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.083 sec * total energy : -210.9524564 Eh change -0.1270113E-03 Eh gradient norm : 0.0067602 Eh/α predicted -0.1300637E-03 ( 2.40%) displ. norm : 0.0794319 α lambda -0.9623895E-04 maximum displ.: 0.0372830 α in ANC's #17, #14, #5, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -213.7922674 -0.213792E+03 0.165E-02 0.19 0.0 T 2 -213.7922667 0.660147E-06 0.194E-02 0.19 1.0 T 3 -213.7922685 -0.177047E-05 0.806E-03 0.19 1.1 T 4 -213.7922678 0.658767E-06 0.980E-03 0.19 1.0 T 5 -213.7922685 -0.665684E-06 0.291E-03 0.19 3.1 T 6 -213.7922688 -0.255840E-06 0.999E-04 0.19 9.0 T 7 -213.7922688 -0.120596E-07 0.428E-04 0.19 21.0 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.083 sec * total energy : -210.9525397 Eh change -0.8328934E-04 Eh gradient norm : 0.0041673 Eh/α predicted -0.4842330E-04 ( -41.86%) displ. norm : 0.4085977 α lambda -0.2950825E-03 maximum displ.: 0.1738463 α in ANC's #17, #14, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -213.7910898 -0.213791E+03 0.748E-02 0.18 0.0 T 2 -213.7910713 0.185270E-04 0.847E-02 0.20 1.0 T 3 -213.7911035 -0.321983E-04 0.438E-02 0.18 1.0 T 4 -213.7910892 0.142692E-04 0.444E-02 0.19 1.0 T 5 -213.7911015 -0.123370E-04 0.170E-02 0.18 1.0 T 6 -213.7911117 -0.101766E-04 0.317E-03 0.19 2.8 T 7 -213.7911117 0.544454E-07 0.257E-03 0.19 3.5 T 8 -213.7911118 -0.174198E-06 0.764E-04 0.19 11.8 T 9 -213.7911118 0.786434E-08 0.756E-04 0.19 11.9 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.083 sec * total energy : -210.9527384 Eh change -0.1987452E-03 Eh gradient norm : 0.0054465 Eh/α predicted -0.1721755E-03 ( -13.37%) displ. norm : 0.3023617 α lambda -0.1300639E-03 maximum displ.: 0.1255219 α in ANC's #17, #14, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -213.7906071 -0.213791E+03 0.510E-02 0.18 0.0 T 2 -213.7906011 0.604266E-05 0.528E-02 0.19 1.0 T 3 -213.7906111 -0.998225E-05 0.300E-02 0.18 1.0 T 4 -213.7906011 0.999269E-05 0.350E-02 0.19 1.0 T 5 -213.7906126 -0.115226E-04 0.884E-03 0.18 1.0 T 6 -213.7906152 -0.257888E-05 0.197E-03 0.18 4.6 T 7 -213.7906152 0.333574E-07 0.170E-03 0.18 5.3 T 8 -213.7906152 -0.772234E-07 0.600E-04 0.18 15.0 T 9 -213.7906152 -0.416293E-08 0.360E-04 0.18 25.0 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.083 sec * total energy : -210.9528414 Eh change -0.1029918E-03 Eh gradient norm : 0.0068780 Eh/α predicted -0.7097857E-04 ( -31.08%) displ. norm : 0.4062753 α lambda -0.2101877E-03 maximum displ.: 0.1620881 α in ANC's #17, #14, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -213.7910768 -0.213791E+03 0.655E-02 0.18 0.0 T 2 -213.7910708 0.599561E-05 0.642E-02 0.18 1.0 T 3 -213.7910853 -0.145396E-04 0.328E-02 0.18 1.0 T 4 -213.7910721 0.132223E-04 0.378E-02 0.19 1.0 T 5 -213.7910881 -0.160239E-04 0.625E-03 0.18 1.4 T 6 -213.7910889 -0.719510E-06 0.322E-03 0.18 2.8 T 7 -213.7910890 -0.123542E-06 0.120E-03 0.18 7.5 T 8 -213.7910890 -0.276535E-07 0.707E-04 0.18 12.7 T 9 -213.7910890 -0.391424E-09 0.376E-04 0.18 23.9 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.082 sec * total energy : -210.9530078 Eh change -0.1664265E-03 Eh gradient norm : 0.0060243 Eh/α predicted -0.1224461E-03 ( -26.43%) displ. norm : 0.4336270 α lambda -0.2401307E-03 maximum displ.: 0.1541474 α in ANC's #14, #17, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -213.7914388 -0.213791E+03 0.682E-02 0.18 0.0 T 2 -213.7914312 0.759466E-05 0.628E-02 0.17 1.0 T 3 -213.7914389 -0.773731E-05 0.419E-02 0.18 1.0 T 4 -213.7913793 0.596166E-04 0.635E-02 0.16 1.0 T 5 -213.7914494 -0.701094E-04 0.771E-03 0.18 1.2 T 6 -213.7914505 -0.105094E-05 0.280E-03 0.18 3.2 T 7 -213.7914505 -0.196906E-07 0.138E-03 0.18 6.5 T 8 -213.7914505 -0.378622E-07 0.649E-04 0.18 13.8 T 9 -213.7914506 -0.290154E-08 0.623E-04 0.18 14.4 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.083 sec * total energy : -210.9531953 Eh change -0.1874728E-03 Eh gradient norm : 0.0054587 Eh/α predicted -0.1426428E-03 ( -23.91%) displ. norm : 0.3867589 α lambda -0.2555231E-03 maximum displ.: 0.1251279 α in ANC's #10, #12, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -213.7942237 -0.213794E+03 0.579E-02 0.17 0.0 T 2 -213.7942019 0.218052E-04 0.615E-02 0.16 1.0 T 3 -213.7942035 -0.160217E-05 0.519E-02 0.18 1.0 T 4 -213.7942109 -0.731090E-05 0.457E-02 0.16 1.0 T 5 -213.7942368 -0.259659E-04 0.590E-03 0.17 1.5 T 6 -213.7942376 -0.758994E-06 0.335E-03 0.17 2.7 T 7 -213.7942376 -0.485696E-07 0.114E-03 0.17 7.9 T 8 -213.7942377 -0.226298E-07 0.569E-04 0.17 15.8 T 9 -213.7942376 0.236136E-08 0.556E-04 0.17 16.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.9533599 Eh change -0.1646293E-03 Eh gradient norm : 0.0052784 Eh/α predicted -0.1468738E-03 ( -10.79%) displ. norm : 0.6509575 α lambda -0.3023820E-03 maximum displ.: 0.2139136 α in ANC's #14, #10, #12, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -213.7865833 -0.213787E+03 0.107E-01 0.17 0.0 T 2 -213.7865821 0.116856E-05 0.856E-02 0.17 1.0 T 3 -213.7865468 0.352862E-04 0.739E-02 0.16 1.0 T 4 -213.7863578 0.188992E-03 0.123E-01 0.20 1.0 T 5 -213.7866042 -0.246434E-03 0.218E-02 0.18 1.0 T 6 -213.7866177 -0.134676E-04 0.125E-02 0.16 1.0 T 7 -213.7866243 -0.662412E-05 0.326E-03 0.17 2.8 T 8 -213.7866249 -0.577856E-06 0.177E-03 0.17 5.1 T 9 -213.7866250 -0.516763E-07 0.967E-04 0.17 9.3 T 10 -213.7866250 -0.342339E-08 0.572E-04 0.17 15.7 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.083 sec * total energy : -210.9533425 Eh change 0.1741841E-04 Eh gradient norm : 0.0189275 Eh/α predicted -0.2152641E-03 (*******%) displ. norm : 0.2201124 α lambda -0.4150839E-03 maximum displ.: 0.0850820 α in ANC's #17, #14, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -213.7930943 -0.213793E+03 0.419E-02 0.17 0.0 T 2 -213.7930753 0.189842E-04 0.415E-02 0.16 1.0 T 3 -213.7930761 -0.730308E-06 0.387E-02 0.18 1.0 T 4 -213.7931007 -0.245873E-04 0.424E-02 0.16 1.0 T 5 -213.7931058 -0.515999E-05 0.181E-02 0.16 1.0 T 6 -213.7931171 -0.112979E-04 0.506E-03 0.17 1.8 T 7 -213.7931176 -0.493269E-06 0.258E-03 0.17 3.5 T 8 -213.7931177 -0.955459E-07 0.142E-03 0.17 6.3 T 9 -213.7931177 -0.488772E-07 0.553E-04 0.17 16.2 T 10 -213.7931177 0.140830E-09 0.406E-04 0.17 22.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.082 sec * total energy : -210.9535558 Eh change -0.2132760E-03 Eh gradient norm : 0.0037494 Eh/α predicted -0.2175976E-03 ( 2.03%) displ. norm : 0.1739307 α lambda -0.9278798E-04 maximum displ.: 0.0655292 α in ANC's #12, #60, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -213.7934459 -0.213793E+03 0.254E-02 0.17 0.0 T 2 -213.7934447 0.116066E-05 0.203E-02 0.17 1.0 T 3 -213.7934407 0.397104E-05 0.182E-02 0.17 1.0 T 4 -213.7934237 0.170717E-04 0.351E-02 0.16 1.0 T 5 -213.7934475 -0.237969E-04 0.781E-03 0.17 1.2 T 6 -213.7934495 -0.206301E-05 0.198E-03 0.17 4.5 T 7 -213.7934495 0.335885E-07 0.176E-03 0.17 5.1 T 8 -213.7934496 -0.103744E-06 0.361E-04 0.17 24.9 T 9 -213.7934496 0.406718E-08 0.395E-04 0.17 22.7 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.083 sec * total energy : -210.9536328 Eh change -0.7700548E-04 Eh gradient norm : 0.0027681 Eh/α predicted -0.4780529E-04 ( -37.92%) displ. norm : 0.4467985 α lambda -0.2167008E-03 maximum displ.: 0.1790618 α in ANC's #12, #60, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -213.7932143 -0.213793E+03 0.692E-02 0.16 0.0 T 2 -213.7931587 0.555418E-04 0.592E-02 0.16 1.0 T 3 -213.7930981 0.605951E-04 0.643E-02 0.19 1.0 T 4 -213.7931620 -0.638542E-04 0.859E-02 0.15 1.0 T 5 -213.7932279 -0.659445E-04 0.265E-02 0.16 1.0 T 6 -213.7932455 -0.175369E-04 0.759E-03 0.16 1.2 T 7 -213.7932464 -0.916552E-06 0.359E-03 0.17 2.5 T 8 -213.7932468 -0.380193E-06 0.122E-03 0.17 7.3 T 9 -213.7932468 0.579604E-08 0.988E-04 0.17 9.1 T 10 -213.7932468 -0.309339E-08 0.907E-04 0.17 9.9 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.082 sec * total energy : -210.9537628 Eh change -0.1300525E-03 Eh gradient norm : 0.0055257 Eh/α predicted -0.1300019E-03 ( -0.04%) displ. norm : 0.2572478 α lambda -0.1030568E-03 maximum displ.: 0.1041168 α in ANC's #12, #1, #60, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -213.7913225 -0.213791E+03 0.356E-02 0.17 0.0 T 2 -213.7913225 -0.331541E-07 0.322E-02 0.17 1.0 T 3 -213.7913250 -0.248730E-05 0.226E-02 0.17 1.0 T 4 -213.7913231 0.184426E-05 0.175E-02 0.17 1.0 T 5 -213.7913261 -0.295265E-05 0.781E-03 0.16 1.1 T 6 -213.7913272 -0.109908E-05 0.218E-03 0.17 4.1 T 7 -213.7913272 -0.447968E-07 0.812E-04 0.17 11.1 T 8 -213.7913272 -0.340560E-08 0.600E-04 0.17 15.0 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.083 sec * total energy : -210.9538172 Eh change -0.5436679E-04 Eh gradient norm : 0.0053767 Eh/α predicted -0.5493984E-04 ( 1.05%) displ. norm : 0.1457104 α lambda -0.1156846E-03 maximum displ.: 0.0678073 α in ANC's #9, #12, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -213.7938177 -0.213794E+03 0.220E-02 0.17 0.0 T 2 -213.7937881 0.296144E-04 0.343E-02 0.16 1.0 T 3 -213.7938169 -0.288914E-04 0.226E-02 0.17 1.0 T 4 -213.7938257 -0.870199E-05 0.113E-02 0.17 1.0 T 5 -213.7938236 0.204441E-05 0.107E-02 0.16 1.0 T 6 -213.7938260 -0.237974E-05 0.309E-03 0.17 2.9 T 7 -213.7938260 -0.597350E-07 0.171E-03 0.17 5.2 T 8 -213.7938261 -0.681492E-07 0.649E-04 0.17 13.8 T 9 -213.7938261 -0.476138E-08 0.465E-04 0.17 19.3 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.083 sec * total energy : -210.9538989 Eh change -0.8172330E-04 Eh gradient norm : 0.0042657 Eh/α predicted -0.5907205E-04 ( -27.72%) displ. norm : 0.3495696 α lambda -0.1571876E-03 maximum displ.: 0.1543424 α in ANC's #12, #9, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -213.7937049 -0.213794E+03 0.466E-02 0.17 0.0 T 2 -213.7936260 0.789007E-04 0.593E-02 0.15 1.0 T 3 -213.7936801 -0.540572E-04 0.475E-02 0.18 1.0 T 4 -213.7937099 -0.298255E-04 0.399E-02 0.17 1.0 T 5 -213.7937137 -0.381701E-05 0.192E-02 0.16 1.0 T 6 -213.7937217 -0.794686E-05 0.431E-03 0.17 2.1 T 7 -213.7937218 -0.782086E-07 0.261E-03 0.17 3.4 T 8 -213.7937219 -0.158686E-06 0.909E-04 0.17 9.9 T 9 -213.7937219 -0.167955E-07 0.529E-04 0.17 17.0 T SCC iter. ... 0 min, 0.187 sec gradient ... 0 min, 0.082 sec * total energy : -210.9540089 Eh change -0.1099732E-03 Eh gradient norm : 0.0048136 Eh/α predicted -0.8820368E-04 ( -19.80%) displ. norm : 0.3419831 α lambda -0.1425531E-03 maximum displ.: 0.1510823 α in ANC's #12, #9, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -213.7932412 -0.213793E+03 0.447E-02 0.17 0.0 T 2 -213.7932368 0.438934E-05 0.459E-02 0.17 1.0 T 3 -213.7932451 -0.826110E-05 0.249E-02 0.17 1.0 T 4 -213.7932435 0.163400E-05 0.109E-02 0.16 1.0 T 5 -213.7932440 -0.552951E-06 0.111E-02 0.17 1.0 T 6 -213.7932470 -0.299589E-05 0.188E-03 0.17 4.8 T 7 -213.7932470 -0.815055E-08 0.986E-04 0.17 9.1 T 8 -213.7932470 -0.134637E-07 0.701E-04 0.17 12.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9540983 Eh change -0.8940100E-04 Eh gradient norm : 0.0044628 Eh/α predicted -0.7961677E-04 ( -10.94%) displ. norm : 0.2278808 α lambda -0.8035139E-04 maximum displ.: 0.0985399 α in ANC's #12, #9, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -213.7931701 -0.213793E+03 0.265E-02 0.17 0.0 T 2 -213.7931681 0.203097E-05 0.213E-02 0.17 1.0 T 3 -213.7931611 0.700957E-05 0.213E-02 0.16 1.0 T 4 -213.7931606 0.469954E-06 0.300E-02 0.17 1.0 T 5 -213.7931724 -0.117832E-04 0.352E-03 0.17 2.6 T 6 -213.7931725 -0.136927E-06 0.138E-03 0.17 6.5 T 7 -213.7931725 -0.605959E-08 0.945E-04 0.17 9.5 T 8 -213.7931726 -0.245609E-07 0.318E-04 0.17 28.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.083 sec * total energy : -210.9541575 Eh change -0.5923452E-04 Eh gradient norm : 0.0035747 Eh/α predicted -0.4226333E-04 ( -28.65%) displ. norm : 0.2824032 α lambda -0.1044744E-03 maximum displ.: 0.1262490 α in ANC's #9, #12, #1, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -213.7941230 -0.213794E+03 0.322E-02 0.16 0.0 T 2 -213.7941035 0.194809E-04 0.260E-02 0.17 1.0 T 3 -213.7940528 0.506971E-04 0.366E-02 0.15 1.0 T 4 -213.7941273 -0.744597E-04 0.237E-02 0.17 1.0 T 5 -213.7941193 0.796107E-05 0.163E-02 0.17 1.0 T 6 -213.7941294 -0.101152E-04 0.460E-03 0.17 2.0 T 7 -213.7941299 -0.473242E-06 0.910E-04 0.17 9.9 T 8 -213.7941299 -0.187219E-07 0.600E-04 0.17 15.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9542322 Eh change -0.7461281E-04 Eh gradient norm : 0.0028108 Eh/α predicted -0.5640569E-04 ( -24.40%) displ. norm : 0.3880269 α lambda -0.9192337E-04 maximum displ.: 0.1810284 α in ANC's #12, #9, #1, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -213.7919841 -0.213792E+03 0.424E-02 0.17 0.0 T 2 -213.7919815 0.258998E-05 0.350E-02 0.17 1.0 T 3 -213.7919812 0.325615E-06 0.245E-02 0.16 1.0 T 4 -213.7919448 0.363564E-04 0.431E-02 0.18 1.0 T 5 -213.7919883 -0.434671E-04 0.379E-03 0.17 2.4 T 6 -213.7919885 -0.210448E-06 0.257E-03 0.17 3.5 T 7 -213.7919886 -0.104901E-06 0.111E-03 0.17 8.1 T 8 -213.7919886 -0.200606E-07 0.699E-04 0.17 12.8 T 9 -213.7919886 -0.950709E-08 0.363E-04 0.17 24.7 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.082 sec * total energy : -210.9542794 Eh change -0.4723042E-04 Eh gradient norm : 0.0054157 Eh/α predicted -0.5288293E-04 ( 11.97%) displ. norm : 0.2596819 α lambda -0.1424167E-03 maximum displ.: 0.1060769 α in ANC's #9, #12, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -213.7965298 -0.213797E+03 0.313E-02 0.17 0.0 T 2 -213.7965184 0.114319E-04 0.255E-02 0.17 1.0 T 3 -213.7964838 0.345105E-04 0.300E-02 0.16 1.0 T 4 -213.7965309 -0.470196E-04 0.331E-02 0.17 1.0 T 5 -213.7965397 -0.880092E-05 0.106E-02 0.17 1.0 T 6 -213.7965421 -0.239674E-05 0.423E-03 0.17 2.1 T 7 -213.7965421 -0.629809E-07 0.258E-03 0.17 3.5 T 8 -213.7965423 -0.211493E-06 0.989E-04 0.17 9.1 T 9 -213.7965424 -0.308744E-07 0.326E-04 0.17 27.6 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.083 sec * total energy : -210.9543155 Eh change -0.3615202E-04 Eh gradient norm : 0.0077294 Eh/α predicted -0.7601266E-04 ( 110.26%) displ. norm : 0.1497137 α lambda -0.9784217E-04 maximum displ.: 0.0723322 α in ANC's #12, #1, #9, ... * RMSD in coord.: 0.4216108 α energy gain -0.2347063E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9800420113672281E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010044 0.010145 0.010163 0.010298 0.010326 0.010342 0.010364 0.010403 0.010540 0.010616 0.010700 Highest eigenvalues 2.188515 2.219763 2.260860 2.341771 2.341837 2.342477 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -213.7949667 -0.213795E+03 0.213E-02 0.17 0.0 T 2 -213.7949537 0.129770E-04 0.219E-02 0.16 1.0 T 3 -213.7949517 0.206016E-05 0.277E-02 0.18 1.0 T 4 -213.7949664 -0.147297E-04 0.157E-02 0.17 1.0 T 5 -213.7949700 -0.366144E-05 0.684E-03 0.17 1.3 T 6 -213.7949710 -0.940446E-06 0.209E-03 0.17 4.3 T 7 -213.7949710 -0.422918E-07 0.921E-04 0.17 9.8 T 8 -213.7949710 -0.120941E-07 0.548E-04 0.17 16.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.082 sec * total energy : -210.9543715 Eh change -0.5600766E-04 Eh gradient norm : 0.0043582 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0400558 α lambda -0.5258002E-04 maximum displ.: 0.0191218 α in ANC's #16, #10, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -213.7948420 -0.213795E+03 0.108E-02 0.17 0.0 T 2 -213.7948417 0.351549E-06 0.142E-02 0.17 1.0 T 3 -213.7948427 -0.105498E-05 0.381E-03 0.17 2.4 T 4 -213.7948425 0.159769E-06 0.333E-03 0.17 2.7 T 5 -213.7948427 -0.134755E-06 0.166E-03 0.17 5.4 T 6 -213.7948427 -0.270418E-07 0.127E-03 0.17 7.0 T 7 -213.7948428 -0.460438E-07 0.252E-04 0.17 35.7 T 8 -213.7948428 -0.194547E-09 0.195E-04 0.17 46.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.083 sec * total energy : -210.9544120 Eh change -0.4046695E-04 Eh gradient norm : 0.0020015 Eh/α predicted -0.2639201E-04 ( -34.78%) displ. norm : 0.0962567 α lambda -0.6213848E-04 maximum displ.: 0.0468797 α in ANC's #16, #10, #7, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -213.7944186 -0.213794E+03 0.229E-02 0.17 0.0 T 2 -213.7944071 0.115539E-04 0.291E-02 0.16 1.0 T 3 -213.7944151 -0.800023E-05 0.208E-02 0.18 1.0 T 4 -213.7944224 -0.730609E-05 0.960E-03 0.17 1.0 T 5 -213.7944226 -0.220464E-06 0.495E-03 0.17 1.8 T 6 -213.7944230 -0.449149E-06 0.130E-03 0.17 6.9 T 7 -213.7944231 -0.385413E-07 0.567E-04 0.17 15.8 T 8 -213.7944231 -0.533572E-08 0.274E-04 0.17 32.8 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.083 sec * total energy : -210.9544521 Eh change -0.4005061E-04 Eh gradient norm : 0.0021844 Eh/α predicted -0.3135775E-04 ( -21.70%) displ. norm : 0.0959753 α lambda -0.3430589E-04 maximum displ.: 0.0456116 α in ANC's #16, #10, #7, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -213.7941355 -0.213794E+03 0.196E-02 0.17 0.0 T 2 -213.7941307 0.480225E-05 0.258E-02 0.17 1.0 T 3 -213.7941361 -0.541061E-05 0.110E-02 0.17 1.0 T 4 -213.7941360 0.103308E-06 0.119E-02 0.17 1.0 T 5 -213.7941373 -0.125818E-05 0.472E-03 0.17 1.9 T 6 -213.7941379 -0.590647E-06 0.101E-03 0.17 8.9 T 7 -213.7941379 -0.311732E-07 0.465E-04 0.17 19.3 T 8 -213.7941379 -0.370235E-08 0.226E-04 0.17 39.8 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.082 sec * total energy : -210.9544758 Eh change -0.2375136E-04 Eh gradient norm : 0.0030133 Eh/α predicted -0.1731151E-04 ( -27.11%) displ. norm : 0.1596634 α lambda -0.5131508E-04 maximum displ.: 0.0694545 α in ANC's #16, #10, #7, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -213.7937570 -0.213794E+03 0.328E-02 0.18 0.0 T 2 -213.7937337 0.232315E-04 0.508E-02 0.17 1.0 T 3 -213.7937598 -0.260279E-04 0.243E-02 0.18 1.0 T 4 -213.7937642 -0.439867E-05 0.140E-02 0.17 1.0 T 5 -213.7937623 0.190413E-05 0.122E-02 0.18 1.0 T 6 -213.7937660 -0.371526E-05 0.124E-03 0.18 7.2 T 7 -213.7937660 0.161108E-08 0.111E-03 0.18 8.1 T 8 -213.7937660 -0.189216E-07 0.409E-04 0.18 22.0 T 9 -213.7937660 0.138391E-08 0.433E-04 0.18 20.7 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.083 sec * total energy : -210.9545109 Eh change -0.3509869E-04 Eh gradient norm : 0.0031594 Eh/α predicted -0.2631822E-04 ( -25.02%) displ. norm : 0.1662828 α lambda -0.5336356E-04 maximum displ.: 0.0736833 α in ANC's #10, #16, #7, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -213.7939709 -0.213794E+03 0.273E-02 0.18 0.0 T 2 -213.7939584 0.124572E-04 0.452E-02 0.17 1.0 T 3 -213.7939757 -0.173269E-04 0.146E-02 0.18 1.0 T 4 -213.7939748 0.951281E-06 0.147E-02 0.18 1.0 T 5 -213.7939734 0.137613E-05 0.112E-02 0.18 1.0 T 6 -213.7939770 -0.362566E-05 0.107E-03 0.18 8.4 T 7 -213.7939770 -0.469828E-08 0.993E-04 0.18 9.0 T 8 -213.7939770 -0.124902E-07 0.344E-04 0.18 26.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9545511 Eh change -0.4017675E-04 Eh gradient norm : 0.0024561 Eh/α predicted -0.2741969E-04 ( -31.75%) displ. norm : 0.1886070 α lambda -0.5534856E-04 maximum displ.: 0.0875262 α in ANC's #10, #7, #16, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -213.7945702 -0.213795E+03 0.287E-02 0.19 0.0 T 2 -213.7945588 0.114692E-04 0.485E-02 0.18 1.0 T 3 -213.7945770 -0.181799E-04 0.121E-02 0.18 1.0 T 4 -213.7945754 0.158322E-05 0.135E-02 0.18 1.0 T 5 -213.7945744 0.941345E-06 0.116E-02 0.19 1.0 T 6 -213.7945775 -0.306860E-05 0.179E-03 0.18 5.0 T 7 -213.7945775 -0.279516E-07 0.967E-04 0.18 9.3 T 8 -213.7945775 -0.649095E-08 0.454E-04 0.18 19.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9545927 Eh change -0.4164421E-04 Eh gradient norm : 0.0023485 Eh/α predicted -0.2866238E-04 ( -31.17%) displ. norm : 0.2577630 α lambda -0.5242043E-04 maximum displ.: 0.1193078 α in ANC's #10, #7, #16, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -213.7943816 -0.213794E+03 0.371E-02 0.19 0.0 T 2 -213.7943653 0.163339E-04 0.585E-02 0.18 1.0 T 3 -213.7943917 -0.263960E-04 0.142E-02 0.18 1.0 T 4 -213.7943910 0.667791E-06 0.116E-02 0.19 1.0 T 5 -213.7943917 -0.696496E-06 0.562E-03 0.19 1.6 T 6 -213.7943921 -0.417764E-06 0.221E-03 0.18 4.1 T 7 -213.7943922 -0.768567E-07 0.126E-03 0.19 7.1 T 8 -213.7943922 -0.925354E-08 0.665E-04 0.18 13.5 T 9 -213.7943922 -0.188183E-08 0.458E-04 0.19 19.6 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.9546347 Eh change -0.4192125E-04 Eh gradient norm : 0.0024766 Eh/α predicted -0.2796376E-04 ( -33.29%) displ. norm : 0.3331439 α lambda -0.6785730E-04 maximum displ.: 0.1594654 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -213.7945183 -0.213795E+03 0.406E-02 0.19 0.0 T 2 -213.7945024 0.158548E-04 0.595E-02 0.19 1.0 T 3 -213.7945282 -0.257802E-04 0.175E-02 0.19 1.0 T 4 -213.7945267 0.149212E-05 0.152E-02 0.19 1.0 T 5 -213.7945274 -0.757952E-06 0.863E-03 0.19 1.0 T 6 -213.7945289 -0.145121E-05 0.176E-03 0.19 5.1 T 7 -213.7945289 -0.201261E-07 0.113E-03 0.19 8.0 T 8 -213.7945289 0.517784E-08 0.799E-04 0.19 11.2 T 9 -213.7945289 -0.421369E-08 0.495E-04 0.19 18.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.083 sec * total energy : -210.9546883 Eh change -0.5360335E-04 Eh gradient norm : 0.0029109 Eh/α predicted -0.3769521E-04 ( -29.68%) displ. norm : 0.3832206 α lambda -0.6819714E-04 maximum displ.: 0.1840530 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -213.7935129 -0.213794E+03 0.444E-02 0.19 0.0 T 2 -213.7934972 0.156970E-04 0.602E-02 0.19 1.0 T 3 -213.7935221 -0.248898E-04 0.192E-02 0.19 1.0 T 4 -213.7935191 0.299599E-05 0.130E-02 0.20 1.0 T 5 -213.7935210 -0.188000E-05 0.129E-02 0.19 1.0 T 6 -213.7935232 -0.219544E-05 0.254E-03 0.19 3.5 T 7 -213.7935232 -0.627778E-07 0.182E-03 0.19 4.9 T 8 -213.7935233 -0.431184E-07 0.745E-04 0.19 12.1 T 9 -213.7935233 -0.690085E-08 0.424E-04 0.19 21.2 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.082 sec * total energy : -210.9547362 Eh change -0.4796218E-04 Eh gradient norm : 0.0033864 Eh/α predicted -0.3910782E-04 ( -18.46%) displ. norm : 0.2688981 α lambda -0.7643308E-04 maximum displ.: 0.1308739 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -213.7953909 -0.213795E+03 0.237E-02 0.19 0.0 T 2 -213.7953906 0.325360E-06 0.178E-02 0.19 1.0 T 3 -213.7953874 0.314966E-05 0.183E-02 0.19 1.0 T 4 -213.7953855 0.196466E-05 0.218E-02 0.18 1.0 T 5 -213.7953923 -0.681115E-05 0.352E-03 0.19 2.6 T 6 -213.7953928 -0.528145E-06 0.108E-03 0.19 8.3 T 7 -213.7953928 -0.161259E-07 0.493E-04 0.19 18.2 T 8 -213.7953928 0.453588E-08 0.500E-04 0.19 18.0 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.082 sec * total energy : -210.9547821 Eh change -0.4587727E-04 Eh gradient norm : 0.0037507 Eh/α predicted -0.4100694E-04 ( -10.62%) displ. norm : 0.2598427 α lambda -0.6292425E-04 maximum displ.: 0.1262159 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -213.7948234 -0.213795E+03 0.258E-02 0.19 0.0 T 2 -213.7948216 0.184987E-05 0.290E-02 0.19 1.0 T 3 -213.7948255 -0.388846E-05 0.126E-02 0.19 1.0 T 4 -213.7948247 0.755346E-06 0.896E-03 0.19 1.0 T 5 -213.7948257 -0.942340E-06 0.298E-03 0.19 3.0 T 6 -213.7948259 -0.232172E-06 0.137E-03 0.19 6.6 T 7 -213.7948259 -0.183031E-07 0.434E-04 0.19 20.7 T 8 -213.7948259 -0.264342E-08 0.306E-04 0.19 29.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9548298 Eh change -0.4772645E-04 Eh gradient norm : 0.0027338 Eh/α predicted -0.3358730E-04 ( -29.63%) displ. norm : 0.2507613 α lambda -0.6289521E-04 maximum displ.: 0.1203366 α in ANC's #10, #7, #3, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -213.7947911 -0.213795E+03 0.226E-02 0.19 0.0 T 2 -213.7947898 0.134446E-05 0.245E-02 0.19 1.0 T 3 -213.7947936 -0.379192E-05 0.116E-02 0.19 1.0 T 4 -213.7947931 0.505546E-06 0.696E-03 0.19 1.3 T 5 -213.7947936 -0.562855E-06 0.295E-03 0.19 3.0 T 6 -213.7947939 -0.280437E-06 0.124E-03 0.19 7.3 T 7 -213.7947939 -0.129247E-07 0.772E-04 0.19 11.6 T 8 -213.7947939 -0.945380E-08 0.441E-04 0.19 20.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9548746 Eh change -0.4481789E-04 Eh gradient norm : 0.0024161 Eh/α predicted -0.3342588E-04 ( -25.42%) displ. norm : 0.1677282 α lambda -0.4900019E-04 maximum displ.: 0.0687296 α in ANC's #10, #3, #7, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -213.7953538 -0.213795E+03 0.193E-02 0.19 0.0 T 2 -213.7953504 0.330468E-05 0.293E-02 0.19 1.0 T 3 -213.7953566 -0.616175E-05 0.878E-03 0.19 1.0 T 4 -213.7953557 0.937438E-06 0.909E-03 0.19 1.0 T 5 -213.7953556 0.240311E-07 0.696E-03 0.19 1.3 T 6 -213.7953568 -0.117672E-05 0.122E-03 0.19 7.4 T 7 -213.7953568 -0.491187E-08 0.543E-04 0.19 16.5 T 8 -213.7953568 -0.711645E-08 0.283E-04 0.19 31.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.083 sec * total energy : -210.9549118 Eh change -0.3713036E-04 Eh gradient norm : 0.0027723 Eh/α predicted -0.2519076E-04 ( -32.16%) displ. norm : 0.2254277 α lambda -0.5714208E-04 maximum displ.: 0.0931352 α in ANC's #10, #3, #7, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -213.7948323 -0.213795E+03 0.240E-02 0.19 0.0 T 2 -213.7948267 0.556188E-05 0.313E-02 0.19 1.0 T 3 -213.7948340 -0.730548E-05 0.145E-02 0.19 1.0 T 4 -213.7948332 0.865895E-06 0.155E-02 0.19 1.0 T 5 -213.7948337 -0.566945E-06 0.753E-03 0.19 1.2 T 6 -213.7948353 -0.154463E-05 0.115E-03 0.19 7.8 T 7 -213.7948353 -0.227331E-07 0.630E-04 0.19 14.3 T 8 -213.7948353 -0.981885E-08 0.222E-04 0.19 40.5 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.082 sec * total energy : -210.9549549 Eh change -0.4307436E-04 Eh gradient norm : 0.0029790 Eh/α predicted -0.3002706E-04 ( -30.29%) displ. norm : 0.2384109 α lambda -0.5858506E-04 maximum displ.: 0.0911394 α in ANC's #10, #3, #18, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -213.7946150 -0.213795E+03 0.272E-02 0.18 0.0 T 2 -213.7946016 0.133317E-04 0.351E-02 0.20 1.0 T 3 -213.7946156 -0.139747E-04 0.196E-02 0.18 1.0 T 4 -213.7946176 -0.199785E-05 0.171E-02 0.19 1.0 T 5 -213.7946177 -0.128351E-06 0.745E-03 0.18 1.2 T 6 -213.7946194 -0.169476E-05 0.153E-03 0.19 5.9 T 7 -213.7946195 -0.662185E-07 0.691E-04 0.19 13.0 T 8 -213.7946195 -0.844764E-08 0.364E-04 0.19 24.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.082 sec * total energy : -210.9549983 Eh change -0.4347662E-04 Eh gradient norm : 0.0029466 Eh/α predicted -0.3096058E-04 ( -28.79%) displ. norm : 0.2420180 α lambda -0.5676608E-04 maximum displ.: 0.0986520 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -213.7938928 -0.213794E+03 0.263E-02 0.18 0.0 T 2 -213.7938818 0.110652E-04 0.276E-02 0.19 1.0 T 3 -213.7938888 -0.707188E-05 0.198E-02 0.18 1.0 T 4 -213.7938935 -0.468955E-05 0.203E-02 0.19 1.0 T 5 -213.7938969 -0.332681E-05 0.351E-03 0.19 2.6 T 6 -213.7938971 -0.239112E-06 0.139E-03 0.19 6.4 T 7 -213.7938971 -0.364523E-07 0.389E-04 0.19 23.1 T 8 -213.7938971 0.536545E-09 0.268E-04 0.19 33.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.083 sec * total energy : -210.9550411 Eh change -0.4278839E-04 Eh gradient norm : 0.0026227 Eh/α predicted -0.3004696E-04 ( -29.78%) displ. norm : 0.2354549 α lambda -0.5611786E-04 maximum displ.: 0.0959847 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -213.7938052 -0.213794E+03 0.260E-02 0.18 0.0 T 2 -213.7937979 0.729786E-05 0.259E-02 0.19 1.0 T 3 -213.7938034 -0.550718E-05 0.150E-02 0.18 1.0 T 4 -213.7937949 0.849484E-05 0.285E-02 0.19 1.0 T 5 -213.7938089 -0.139205E-04 0.370E-03 0.19 2.4 T 6 -213.7938093 -0.435108E-06 0.150E-03 0.19 6.0 T 7 -213.7938093 -0.231703E-07 0.501E-04 0.19 17.9 T 8 -213.7938093 -0.366441E-08 0.317E-04 0.19 28.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9550824 Eh change -0.4127469E-04 Eh gradient norm : 0.0023076 Eh/α predicted -0.2961596E-04 ( -28.25%) displ. norm : 0.2731145 α lambda -0.4912232E-04 maximum displ.: 0.1215818 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -213.7931895 -0.213793E+03 0.255E-02 0.19 0.0 T 2 -213.7931880 0.152492E-05 0.223E-02 0.19 1.0 T 3 -213.7931900 -0.198116E-05 0.142E-02 0.18 1.0 T 4 -213.7931855 0.449209E-05 0.127E-02 0.19 1.0 T 5 -213.7931914 -0.589454E-05 0.354E-03 0.19 2.5 T 6 -213.7931919 -0.493418E-06 0.129E-03 0.19 6.9 T 7 -213.7931919 -0.109001E-07 0.624E-04 0.19 14.4 T 8 -213.7931919 -0.720851E-08 0.314E-04 0.19 28.6 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.082 sec * total energy : -210.9551188 Eh change -0.3637300E-04 Eh gradient norm : 0.0027613 Eh/α predicted -0.2639615E-04 ( -27.43%) displ. norm : 0.2489329 α lambda -0.5765744E-04 maximum displ.: 0.1054000 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -213.7943053 -0.213794E+03 0.261E-02 0.19 0.0 T 2 -213.7943044 0.857648E-06 0.253E-02 0.18 1.0 T 3 -213.7943057 -0.131394E-05 0.187E-02 0.19 1.0 T 4 -213.7943024 0.330275E-05 0.130E-02 0.18 1.0 T 5 -213.7943066 -0.414157E-05 0.430E-03 0.19 2.1 T 6 -213.7943072 -0.636995E-06 0.146E-03 0.19 6.2 T 7 -213.7943073 -0.643352E-07 0.530E-04 0.19 16.9 T 8 -213.7943073 0.491610E-09 0.423E-04 0.19 21.3 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.082 sec * total energy : -210.9551553 Eh change -0.3649512E-04 Eh gradient norm : 0.0029560 Eh/α predicted -0.3061599E-04 ( -16.11%) displ. norm : 0.3334723 α lambda -0.5543471E-04 maximum displ.: 0.1446306 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -213.7932489 -0.213793E+03 0.296E-02 0.19 0.0 T 2 -213.7932487 0.207259E-06 0.207E-02 0.19 1.0 T 3 -213.7932374 0.113380E-04 0.335E-02 0.19 1.0 T 4 -213.7932483 -0.109094E-04 0.103E-02 0.19 1.0 T 5 -213.7932504 -0.209382E-05 0.183E-03 0.19 4.9 T 6 -213.7932505 -0.101727E-06 0.669E-04 0.19 13.4 T 7 -213.7932505 -0.613366E-08 0.508E-04 0.19 17.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.082 sec * total energy : -210.9551946 Eh change -0.3933364E-04 Eh gradient norm : 0.0034911 Eh/α predicted -0.3079991E-04 ( -21.70%) displ. norm : 0.2704001 α lambda -0.6195365E-04 maximum displ.: 0.1208580 α in ANC's #3, #1, #10, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -213.7938754 -0.213794E+03 0.275E-02 0.19 0.0 T 2 -213.7938707 0.469444E-05 0.197E-02 0.18 1.0 T 3 -213.7938299 0.407707E-04 0.381E-02 0.20 1.0 T 4 -213.7938722 -0.423293E-04 0.147E-02 0.19 1.0 T 5 -213.7938774 -0.515031E-05 0.466E-03 0.19 1.9 T 6 -213.7938783 -0.899276E-06 0.126E-03 0.19 7.1 T 7 -213.7938783 -0.773625E-08 0.630E-04 0.19 14.3 T 8 -213.7938783 -0.318587E-08 0.426E-04 0.19 21.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9552434 Eh change -0.4878901E-04 Eh gradient norm : 0.0032319 Eh/α predicted -0.3324491E-04 ( -31.86%) displ. norm : 0.3223745 α lambda -0.7148788E-04 maximum displ.: 0.1481363 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -213.7940895 -0.213794E+03 0.344E-02 0.19 0.0 T 2 -213.7940881 0.141127E-05 0.232E-02 0.19 1.0 T 3 -213.7940637 0.243441E-04 0.307E-02 0.20 1.0 T 4 -213.7940807 -0.169784E-04 0.270E-02 0.18 1.0 T 5 -213.7940919 -0.112466E-04 0.573E-03 0.19 1.6 T 6 -213.7940932 -0.129205E-05 0.172E-03 0.19 5.2 T 7 -213.7940933 -0.172298E-07 0.101E-03 0.19 8.9 T 8 -213.7940933 -0.233543E-07 0.447E-04 0.19 20.1 T 9 -213.7940933 -0.852822E-09 0.263E-04 0.19 34.2 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.082 sec * total energy : -210.9552957 Eh change -0.5234494E-04 Eh gradient norm : 0.0030231 Eh/α predicted -0.3946302E-04 ( -24.61%) displ. norm : 0.2848825 α lambda -0.5071861E-04 maximum displ.: 0.1337826 α in ANC's #3, #1, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -213.7943326 -0.213794E+03 0.302E-02 0.19 0.0 T 2 -213.7943329 -0.266955E-06 0.198E-02 0.19 1.0 T 3 -213.7943205 0.123591E-04 0.367E-02 0.18 1.0 T 4 -213.7943324 -0.119272E-04 0.103E-02 0.19 1.0 T 5 -213.7943338 -0.134002E-05 0.465E-03 0.19 1.9 T 6 -213.7943344 -0.661620E-06 0.115E-03 0.19 7.8 T 7 -213.7943345 -0.160447E-07 0.685E-04 0.19 13.1 T 8 -213.7943345 -0.709394E-08 0.432E-04 0.19 20.8 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.082 sec * total energy : -210.9553333 Eh change -0.3759122E-04 Eh gradient norm : 0.0026241 Eh/α predicted -0.2742037E-04 ( -27.06%) displ. norm : 0.2831269 α lambda -0.4098646E-04 maximum displ.: 0.1366018 α in ANC's #3, #1, #7, ... * RMSD in coord.: 0.4364477 α energy gain -0.1017776E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9717475084086446E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010030 0.010144 0.010155 0.010194 0.010280 0.010322 0.010391 0.010425 0.010472 0.010597 0.010677 Highest eigenvalues 2.188202 2.218478 2.260757 2.343526 2.343948 2.344105 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -213.7938549 -0.213794E+03 0.288E-02 0.18 0.0 T 2 -213.7938483 0.661755E-05 0.226E-02 0.19 1.0 T 3 -213.7938114 0.368687E-04 0.448E-02 0.17 1.0 T 4 -213.7938499 -0.384961E-04 0.155E-02 0.18 1.0 T 5 -213.7938570 -0.710812E-05 0.306E-03 0.19 2.9 T 6 -213.7938571 -0.126302E-06 0.854E-04 0.19 10.5 T 7 -213.7938571 -0.267224E-08 0.577E-04 0.19 15.6 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.083 sec * total energy : -210.9553635 Eh change -0.3023105E-04 Eh gradient norm : 0.0025003 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0234907 α lambda -0.1668564E-04 maximum displ.: 0.0104610 α in ANC's #31, #3, #16, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -213.7948261 -0.213795E+03 0.601E-03 0.19 0.0 T 2 -213.7948254 0.652249E-06 0.733E-03 0.19 1.2 T 3 -213.7948263 -0.898359E-06 0.364E-03 0.19 2.5 T 4 -213.7948263 0.790035E-08 0.496E-03 0.19 1.8 T 5 -213.7948265 -0.222299E-06 0.186E-03 0.19 4.8 T 6 -213.7948266 -0.836633E-07 0.673E-04 0.19 13.4 T 7 -213.7948266 -0.103353E-07 0.316E-04 0.19 28.4 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.083 sec * total energy : -210.9553767 Eh change -0.1317312E-04 Eh gradient norm : 0.0011914 Eh/α predicted -0.8553059E-05 ( -35.07%) displ. norm : 0.0843019 α lambda -0.2142686E-04 maximum displ.: 0.0376056 α in ANC's #31, #3, #1, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -213.7961395 -0.213796E+03 0.159E-02 0.19 0.0 T 2 -213.7961300 0.950557E-05 0.247E-02 0.19 1.0 T 3 -213.7961411 -0.110819E-04 0.110E-02 0.18 1.0 T 4 -213.7961417 -0.622760E-06 0.123E-02 0.19 1.0 T 5 -213.7961418 -0.756040E-07 0.603E-03 0.19 1.5 T 6 -213.7961429 -0.112424E-05 0.124E-03 0.19 7.3 T 7 -213.7961429 -0.124972E-07 0.682E-04 0.19 13.2 T 8 -213.7961429 -0.852990E-08 0.241E-04 0.19 37.2 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.083 sec * total energy : -210.9553918 Eh change -0.1503321E-04 Eh gradient norm : 0.0021935 Eh/α predicted -0.1074751E-04 ( -28.51%) displ. norm : 0.0340323 α lambda -0.9781027E-05 maximum displ.: 0.0141663 α in ANC's #3, #31, #1, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -213.7956983 -0.213796E+03 0.741E-03 0.19 0.0 T 2 -213.7956977 0.589841E-06 0.970E-03 0.19 1.0 T 3 -213.7956986 -0.829626E-06 0.337E-03 0.19 2.7 T 4 -213.7956983 0.279059E-06 0.520E-03 0.19 1.7 T 5 -213.7956987 -0.412225E-06 0.195E-03 0.19 4.6 T 6 -213.7956987 -0.409609E-07 0.597E-04 0.19 15.0 T 7 -213.7956987 -0.638610E-08 0.276E-04 0.19 32.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.083 sec * total energy : -210.9553992 Eh change -0.7467620E-05 Eh gradient norm : 0.0016090 Eh/α predicted -0.4896340E-05 ( -34.43%) displ. norm : 0.1306235 α lambda -0.1964955E-04 maximum displ.: 0.0568732 α in ANC's #3, #31, #1, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -213.7938989 -0.213794E+03 0.188E-02 0.19 0.0 T 2 -213.7938960 0.291575E-05 0.254E-02 0.19 1.0 T 3 -213.7938997 -0.363104E-05 0.102E-02 0.18 1.0 T 4 -213.7938941 0.558113E-05 0.176E-02 0.19 1.0 T 5 -213.7939002 -0.608893E-05 0.306E-03 0.19 2.9 T 6 -213.7939005 -0.318135E-06 0.865E-04 0.19 10.4 T 7 -213.7939005 -0.237003E-07 0.447E-04 0.19 20.1 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.082 sec * total energy : -210.9554147 Eh change -0.1550101E-04 Eh gradient norm : 0.0019618 Eh/α predicted -0.9899437E-05 ( -36.14%) displ. norm : 0.0597346 α lambda -0.7904343E-05 maximum displ.: 0.0285522 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -213.7942466 -0.213794E+03 0.824E-03 0.19 0.0 T 2 -213.7942461 0.496948E-06 0.100E-02 0.19 1.0 T 3 -213.7942469 -0.829829E-06 0.326E-03 0.19 2.8 T 4 -213.7942454 0.155005E-05 0.693E-03 0.18 1.3 T 5 -213.7942470 -0.160151E-05 0.134E-03 0.19 6.7 T 6 -213.7942470 -0.356505E-07 0.482E-04 0.19 18.6 T 7 -213.7942470 -0.102580E-08 0.315E-04 0.19 28.5 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.082 sec * total energy : -210.9554251 Eh change -0.1037456E-04 Eh gradient norm : 0.0014549 Eh/α predicted -0.3960404E-05 ( -61.83%) displ. norm : 0.2160780 α lambda -0.2400050E-04 maximum displ.: 0.1026509 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -213.7949946 -0.213795E+03 0.266E-02 0.18 0.0 T 2 -213.7949883 0.625920E-05 0.305E-02 0.18 1.0 T 3 -213.7949966 -0.825148E-05 0.117E-02 0.19 1.0 T 4 -213.7949720 0.245541E-04 0.311E-02 0.17 1.0 T 5 -213.7949979 -0.259266E-04 0.451E-03 0.18 2.0 T 6 -213.7949983 -0.376340E-06 0.159E-03 0.18 5.6 T 7 -213.7949983 -0.385813E-07 0.777E-04 0.18 11.6 T 8 -213.7949984 -0.117988E-07 0.315E-04 0.18 28.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.082 sec * total energy : -210.9554513 Eh change -0.2624352E-04 Eh gradient norm : 0.0011672 Eh/α predicted -0.1225008E-04 ( -53.32%) displ. norm : 0.2442175 α lambda -0.1821052E-04 maximum displ.: 0.1189060 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -213.7947935 -0.213795E+03 0.272E-02 0.18 0.0 T 2 -213.7947881 0.543200E-05 0.297E-02 0.18 1.0 T 3 -213.7947944 -0.633750E-05 0.133E-02 0.19 1.0 T 4 -213.7947778 0.165485E-04 0.303E-02 0.18 1.0 T 5 -213.7947962 -0.183736E-04 0.358E-03 0.18 2.5 T 6 -213.7947963 -0.933219E-07 0.134E-03 0.18 6.7 T 7 -213.7947963 -0.324599E-07 0.765E-04 0.18 11.7 T 8 -213.7947964 -0.109846E-07 0.297E-04 0.18 30.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.083 sec * total energy : -210.9554706 Eh change -0.1922750E-04 Eh gradient norm : 0.0016178 Eh/α predicted -0.9349633E-05 ( -51.37%) displ. norm : 0.1865784 α lambda -0.1678650E-04 maximum displ.: 0.0951192 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -213.7953630 -0.213795E+03 0.183E-02 0.18 0.0 T 2 -213.7953621 0.886436E-06 0.166E-02 0.18 1.0 T 3 -213.7953631 -0.101715E-05 0.102E-02 0.18 1.0 T 4 -213.7953611 0.204013E-05 0.107E-02 0.18 1.0 T 5 -213.7953637 -0.265218E-05 0.340E-03 0.18 2.6 T 6 -213.7953638 -0.999698E-07 0.876E-04 0.18 10.3 T 7 -213.7953638 -0.108151E-07 0.594E-04 0.18 15.1 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.083 sec * total energy : -210.9554882 Eh change -0.1758231E-04 Eh gradient norm : 0.0012537 Eh/α predicted -0.8525818E-05 ( -51.51%) displ. norm : 0.2522075 α lambda -0.1663913E-04 maximum displ.: 0.1285341 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -213.7947302 -0.213795E+03 0.234E-02 0.18 0.0 T 2 -213.7947294 0.835689E-06 0.205E-02 0.18 1.0 T 3 -213.7947302 -0.751225E-06 0.157E-02 0.18 1.0 T 4 -213.7947307 -0.546984E-06 0.365E-03 0.18 2.5 T 5 -213.7947311 -0.384806E-06 0.336E-03 0.18 2.7 T 6 -213.7947312 -0.147639E-06 0.641E-04 0.18 14.0 T 7 -213.7947312 0.219967E-08 0.502E-04 0.18 17.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.083 sec * total energy : -210.9555063 Eh change -0.1813539E-04 Eh gradient norm : 0.0015496 Eh/α predicted -0.8559230E-05 ( -52.80%) displ. norm : 0.2950929 α lambda -0.3056399E-04 maximum displ.: 0.1502177 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -213.7952894 -0.213795E+03 0.292E-02 0.18 0.0 T 2 -213.7952879 0.153255E-05 0.254E-02 0.18 1.0 T 3 -213.7952900 -0.213478E-05 0.165E-02 0.18 1.0 T 4 -213.7952840 0.595592E-05 0.145E-02 0.19 1.0 T 5 -213.7952919 -0.784974E-05 0.358E-03 0.18 2.5 T 6 -213.7952922 -0.292945E-06 0.128E-03 0.18 7.0 T 7 -213.7952922 -0.149767E-07 0.821E-04 0.18 10.9 T 8 -213.7952922 -0.956726E-08 0.454E-04 0.18 19.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.083 sec * total energy : -210.9555327 Eh change -0.2638812E-04 Eh gradient norm : 0.0017835 Eh/α predicted -0.1587549E-04 ( -39.84%) displ. norm : 0.3067871 α lambda -0.2202247E-04 maximum displ.: 0.1571812 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -213.7937201 -0.213794E+03 0.287E-02 0.18 0.0 T 2 -213.7937176 0.245977E-05 0.208E-02 0.19 1.0 T 3 -213.7936932 0.243791E-04 0.347E-02 0.17 1.0 T 4 -213.7937199 -0.266509E-04 0.203E-02 0.18 1.0 T 5 -213.7937217 -0.180597E-05 0.192E-03 0.18 4.7 T 6 -213.7937218 -0.702544E-07 0.920E-04 0.18 9.8 T 7 -213.7937218 -0.509320E-08 0.433E-04 0.18 20.7 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.082 sec * total energy : -210.9555449 Eh change -0.1226565E-04 Eh gradient norm : 0.0031010 Eh/α predicted -0.1147250E-04 ( -6.47%) displ. norm : 0.0673801 α lambda -0.3042604E-04 maximum displ.: 0.0306800 α in ANC's #16, #8, #10, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -213.7948837 -0.213795E+03 0.129E-02 0.18 0.0 T 2 -213.7948827 0.101613E-05 0.167E-02 0.18 1.0 T 3 -213.7948845 -0.179890E-05 0.577E-03 0.18 1.6 T 4 -213.7948838 0.643651E-06 0.898E-03 0.18 1.0 T 5 -213.7948845 -0.659350E-06 0.216E-03 0.18 4.2 T 6 -213.7948846 -0.913841E-07 0.106E-03 0.18 8.5 T 7 -213.7948846 -0.481496E-07 0.218E-04 0.18 41.2 T 8 -213.7948846 -0.969180E-09 0.144E-04 0.18 62.4 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.082 sec * total energy : -210.9555637 Eh change -0.1879364E-04 Eh gradient norm : 0.0017272 Eh/α predicted -0.1528971E-04 ( -18.64%) displ. norm : 0.1547548 α lambda -0.1984198E-04 maximum displ.: 0.0662621 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -213.7954845 -0.213795E+03 0.212E-02 0.18 0.0 T 2 -213.7954824 0.203157E-05 0.255E-02 0.18 1.0 T 3 -213.7954860 -0.356471E-05 0.990E-03 0.18 1.0 T 4 -213.7954857 0.256159E-06 0.914E-03 0.18 1.0 T 5 -213.7954861 -0.346758E-06 0.323E-03 0.18 2.8 T 6 -213.7954863 -0.183455E-06 0.862E-04 0.18 10.4 T 7 -213.7954863 -0.127868E-07 0.422E-04 0.18 21.3 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.082 sec * total energy : -210.9555821 Eh change -0.1833085E-04 Eh gradient norm : 0.0009325 Eh/α predicted -0.1002840E-04 ( -45.29%) displ. norm : 0.1537230 α lambda -0.9485809E-05 maximum displ.: 0.0746121 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -213.7950369 -0.213795E+03 0.161E-02 0.18 0.0 T 2 -213.7950336 0.334252E-05 0.172E-02 0.19 1.0 T 3 -213.7950351 -0.149004E-05 0.147E-02 0.18 1.0 T 4 -213.7950373 -0.219470E-05 0.113E-02 0.18 1.0 T 5 -213.7950376 -0.323723E-06 0.348E-03 0.18 2.6 T 6 -213.7950380 -0.345792E-06 0.549E-04 0.18 16.3 T 7 -213.7950380 -0.360956E-09 0.367E-04 0.18 24.5 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.082 sec * total energy : -210.9555917 Eh change -0.9600433E-05 Eh gradient norm : 0.0011582 Eh/α predicted -0.4795530E-05 ( -50.05%) displ. norm : 0.1000584 α lambda -0.8273093E-05 maximum displ.: 0.0384134 α in ANC's #8, #3, #1, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -213.7952362 -0.213795E+03 0.134E-02 0.18 0.0 T 2 -213.7952342 0.197119E-05 0.182E-02 0.18 1.0 T 3 -213.7952366 -0.233576E-05 0.837E-03 0.18 1.1 T 4 -213.7952362 0.303464E-06 0.905E-03 0.18 1.0 T 5 -213.7952367 -0.465351E-06 0.393E-03 0.18 2.3 T 6 -213.7952371 -0.362889E-06 0.592E-04 0.18 15.2 T 7 -213.7952371 -0.399550E-08 0.292E-04 0.18 30.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.082 sec * total energy : -210.9556007 Eh change -0.9018326E-05 Eh gradient norm : 0.0010711 Eh/α predicted -0.4156767E-05 ( -53.91%) displ. norm : 0.1079233 α lambda -0.7834871E-05 maximum displ.: 0.0437719 α in ANC's #8, #1, #3, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -213.7952252 -0.213795E+03 0.131E-02 0.18 0.0 T 2 -213.7952229 0.231132E-05 0.179E-02 0.18 1.0 T 3 -213.7952254 -0.243419E-05 0.912E-03 0.18 1.0 T 4 -213.7952253 0.476067E-07 0.879E-03 0.18 1.0 T 5 -213.7952258 -0.431082E-06 0.335E-03 0.18 2.7 T 6 -213.7952261 -0.309396E-06 0.535E-04 0.18 16.8 T 7 -213.7952261 0.113565E-08 0.398E-04 0.18 22.6 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.083 sec * total energy : -210.9556094 Eh change -0.8728936E-05 Eh gradient norm : 0.0009167 Eh/α predicted -0.3939561E-05 ( -54.87%) displ. norm : 0.1285193 α lambda -0.8038789E-05 maximum displ.: 0.0540682 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -213.7952018 -0.213795E+03 0.139E-02 0.18 0.0 T 2 -213.7952008 0.100880E-05 0.135E-02 0.18 1.0 T 3 -213.7952006 0.188253E-06 0.117E-02 0.18 1.0 T 4 -213.7952009 -0.218212E-06 0.116E-02 0.18 1.0 T 5 -213.7952023 -0.141136E-05 0.196E-03 0.18 4.6 T 6 -213.7952023 -0.505979E-07 0.450E-04 0.18 19.9 T 7 -213.7952023 -0.681553E-09 0.281E-04 0.18 32.0 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.082 sec * total energy : -210.9556178 Eh change -0.8412669E-05 Eh gradient norm : 0.0008733 Eh/α predicted -0.4051582E-05 ( -51.84%) displ. norm : 0.1302267 α lambda -0.6679329E-05 maximum displ.: 0.0550228 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -213.7951815 -0.213795E+03 0.131E-02 0.18 0.0 T 2 -213.7951811 0.462707E-06 0.102E-02 0.18 1.0 T 3 -213.7951794 0.169596E-05 0.119E-02 0.18 1.0 T 4 -213.7951801 -0.778922E-06 0.122E-02 0.18 1.0 T 5 -213.7951818 -0.166656E-05 0.151E-03 0.18 6.0 T 6 -213.7951818 -0.391731E-07 0.609E-04 0.18 14.7 T 7 -213.7951818 -0.353256E-08 0.239E-04 0.18 37.5 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.082 sec * total energy : -210.9556244 Eh change -0.6570094E-05 Eh gradient norm : 0.0008422 Eh/α predicted -0.3367421E-05 ( -48.75%) displ. norm : 0.1327292 α lambda 0.1000061E-05 maximum displ.: 0.0561111 α in ANC's #8, #1, #5, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -213.7949846 -0.213795E+03 0.133E-02 0.18 0.0 T 2 -213.7949841 0.459280E-06 0.104E-02 0.18 1.0 T 3 -213.7949824 0.170924E-05 0.121E-02 0.18 1.0 T 4 -213.7949831 -0.648366E-06 0.125E-02 0.18 1.0 T 5 -213.7949849 -0.181163E-05 0.155E-03 0.18 5.8 T 6 -213.7949849 -0.428129E-07 0.612E-04 0.18 14.7 T 7 -213.7949849 -0.353006E-08 0.243E-04 0.18 36.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.082 sec * total energy : -210.9556241 Eh change 0.3180127E-06 Eh gradient norm : 0.0014191 Eh/α predicted 0.5032035E-06 ( 58.23%) displ. norm : 0.0224373 α lambda -0.6080221E-05 maximum displ.: 0.0071764 α in ANC's #3, #22, #21, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -213.7952677 -0.213795E+03 0.858E-03 0.19 0.0 T 2 -213.7952601 0.763464E-05 0.246E-02 0.18 1.0 T 3 -213.7952689 -0.884487E-05 0.367E-03 0.18 2.4 T 4 -213.7952690 -0.990720E-07 0.249E-03 0.18 3.6 T 5 -213.7952688 0.197623E-06 0.263E-03 0.18 3.4 T 6 -213.7952691 -0.243987E-06 0.415E-04 0.18 21.6 T 7 -213.7952690 0.103867E-08 0.335E-04 0.18 26.8 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.082 sec * total energy : -210.9556300 Eh change -0.5878774E-05 Eh gradient norm : 0.0007246 Eh/α predicted -0.3043563E-05 ( -48.23%) displ. norm : 0.0456819 α lambda -0.3534919E-05 maximum displ.: 0.0174356 α in ANC's #1, #5, #23, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -213.7952245 -0.213795E+03 0.744E-03 0.19 0.0 T 2 -213.7952228 0.178018E-05 0.153E-02 0.18 1.0 T 3 -213.7952251 -0.233736E-05 0.386E-03 0.18 2.3 T 4 -213.7952251 0.308568E-07 0.364E-03 0.18 2.5 T 5 -213.7952249 0.126189E-06 0.300E-03 0.18 3.0 T 6 -213.7952252 -0.288854E-06 0.454E-04 0.18 19.8 T 7 -213.7952252 0.711935E-09 0.382E-04 0.18 23.5 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.082 sec * total energy : -210.9556336 Eh change -0.3680057E-05 Eh gradient norm : 0.0006273 Eh/α predicted -0.1772531E-05 ( -51.83%) displ. norm : 0.0671018 α lambda -0.4050165E-05 maximum displ.: 0.0326874 α in ANC's #8, #1, #16, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 88 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0517887 Eh -32.4979 kcal/mol total RMSD : 1.3022334 a0 0.6891 Å total power (kW/mol): -1.5451281 (step) -5.1507 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 26.399 sec optimizer setup ... 0 min, 0.001 sec ( 0.005%) model hessian ... 0 min, 0.678 sec ( 2.568%) ANC generation ... 0 min, 0.063 sec ( 0.238%) coordinate transformation ... 0 min, 0.009 sec ( 0.032%) single point calculation ... 0 min, 25.413 sec ( 96.267%) optimization log ... 0 min, 0.053 sec ( 0.200%) hessian update ... 0 min, 0.011 sec ( 0.043%) rational function ... 0 min, 0.048 sec ( 0.181%) ================ final structure: ================ 124 xtb: 6.5.1 (b24c23e) N -3.13884367173396 4.19237565872814 4.61735697442839 Mo -4.26070863012375 2.91737073159095 3.38155402708874 N -4.01695074878346 1.37622247626849 4.72238740735932 C -3.05859197686534 0.73197051211552 5.58346833744040 C -1.78567629562286 1.58393639833049 5.57540365774428 N -1.61856947048148 2.18062871727926 4.26223120473452 C -0.88449078873273 3.43318465162455 4.28624153766939 C -1.76886362301449 4.51380448907755 4.92618865366031 C -1.13881511875168 1.25315678329357 3.25786469648979 C -1.77411863507645 1.60167762683578 1.91384664701044 N -3.23421867815410 1.58748141331580 1.95478437162512 H -1.50562278554937 5.49886011904723 4.51792377351791 H -1.60964696781410 4.54814625993552 6.01101092489101 H -0.66414350174921 3.71708865430899 3.25661734325314 H 0.06396489978859 3.34406668541506 4.83699821874425 H -1.40675305517478 0.92064274597317 1.13916990451638 H -1.49509948410284 2.62211353340567 1.63025893477011 H -1.43283627696980 0.24267180814763 3.54658102572365 H -0.04267099792180 1.28095703333020 3.16534787858119 H -3.44511437350041 0.64256077196904 6.60636060361472 H -2.85692197448911 -0.28537097118288 5.21376087766264 H -1.89569449826264 2.38229693052262 6.30906250263168 H -0.91568764662257 0.97383928453850 5.86182640351494 C -9.92783798870454 0.72647554843081 7.73418757531153 C -8.81527540335465 1.63560290967504 8.19687208008292 O -8.98693845359238 2.81028884812901 8.46213982236697 N -7.61875662220568 0.98780774414934 8.29965396139429 C -6.38771454168985 1.49172628655756 8.70292321783992 C -5.28432695002668 0.63443346686812 8.67281507487762 C -4.03849129447932 1.09174235797682 9.05343853250205 C -3.88408135119801 2.41194421904362 9.43795697433565 F -2.63640042660621 2.85084780392664 9.73116145369266 C -4.95750893217007 3.29595490248760 9.46009279868578 C -4.74968862480809 4.73647673890502 9.77882856587374 O -4.08691380809268 5.11991756269039 10.71404819436014 C -5.41332284452881 5.69180144127701 8.79583673978136 C -5.36887326535326 5.14769881217550 7.39762975908927 C -6.53419269805029 4.66667465900746 6.77580386181244 C -6.42798600193348 4.03588447176135 5.55915296471094 N -5.26220537937315 3.89369993374554 4.93584801627150 C -4.12899660088809 4.42510044908439 5.47050813165435 C -4.16436500772050 5.05265777818302 6.73380356115957 C -6.21460467234071 2.80924534880046 9.11721214031498 C -3.11657700749779 -2.69825459980181 9.32587625867197 C -3.25403240695556 -2.68155220805862 7.82261515021186 O -4.29383545314681 -2.42562458681228 7.24882746624089 N -2.08391107177006 -2.98113516628455 7.18547977294032 C -1.83492360690180 -3.15155969256577 5.82316486599359 C -0.50386690675778 -3.26977863846221 5.41164186352263 C -0.20710708878001 -3.48126961074549 4.08159920899054 C -1.22776994549408 -3.56860143469598 3.15056011976590 F -0.86192182614237 -3.81805319035611 1.87344309003079 C -2.56913317220038 -3.44356350183823 3.51720883518901 C -3.75007253088120 -3.58101436254176 2.62437828046741 O -4.83060696605941 -3.88430884556188 3.08711564559497 C -3.61549471510068 -3.26459196194711 1.13852435426147 C -4.08791209177283 -1.85055789664323 0.96754532864516 C -5.37554374920548 -1.59460282734777 0.43762377376958 C -5.80549801168364 -0.30827797808151 0.35770034588818 N -5.03820169031540 0.70892548127596 0.80851994295543 C -3.81896752043220 0.53021600750705 1.41315596067438 C -3.31570929820243 -0.80071291672702 1.39407632522054 C -2.84416654812332 -3.23838130794031 4.87427631048824 C -6.27789800235947 -6.39867810954213 12.03747745757598 C -6.62320010266661 -6.70291755272050 10.59873419857061 O -6.73171736972141 -7.82697946961838 10.15734156330965 N -6.79275249979730 -5.56567105466354 9.85320466905619 C -7.14413191707609 -5.43648240703951 8.51039786845772 C -7.45914320333303 -6.52664408538829 7.69767212902183 C -7.82219636551329 -6.32042495878611 6.38047253721956 C -7.85061288080627 -5.04136306054044 5.85717526556890 F -8.25146751190017 -4.89622988840152 4.57460852051357 C -7.52371261240816 -3.92899507735247 6.63388984307803 C -7.49789700569042 -2.52249378989649 6.16157645310173 O -7.58265063792374 -1.60673925768354 6.95904186206312 C -7.36077749888466 -2.29434121324236 4.67789815294207 C -6.85280886912201 -0.92996821639251 4.32047665375107 C -7.54386830525965 -0.10225657389781 3.41923244074077 C -6.96282558527907 1.06823148997091 2.99183862933721 N -5.74330411121309 1.45597420847090 3.39397794777386 C -5.13004779137505 0.73803857809495 4.38695459107096 C -5.65554293115648 -0.48358054769906 4.83914550355527 C -7.18838848283536 -4.15682132058258 7.96772196401996 H -10.76165173084593 1.32505091838725 7.37752745084701 H -9.58379704791444 0.05446744881643 6.95331413720397 H -10.26830721391373 0.12905865793941 8.57909510665471 H -7.59593307056729 0.02785887524809 7.96633446149638 H -5.40736825865976 -0.38275827602571 8.33075319616045 H -3.17681081565246 0.44353069387174 9.05000361436467 H -4.90603381555272 6.65571584620199 8.87338555269296 H -6.44831994338613 5.82446705820317 9.11969255461298 H -7.49686303256502 4.76505269665204 7.24847900879243 H -7.29805130191275 3.62244810760206 5.06140851774107 H -3.26254317512455 5.43878322337889 7.18331970405973 H -7.07425515592792 3.45232036235254 9.18006501205500 H -2.23174108265054 -2.15506551409100 9.64839713901052 H -3.99667273178962 -2.25271568400149 9.77999863554346 H -3.02869532534563 -3.73005839749571 9.66335075404410 H -1.27273622486048 -3.11981953477367 7.77723032849091 H 0.29576959762650 -3.21263182675656 6.13446745595563 H 0.81250468469378 -3.59361841302459 3.74884443275504 H -2.59738220286421 -3.37442852922647 0.78150489545582 H -4.27185804097843 -3.94285026498609 0.59288190332421 H -5.99908069526518 -2.40490906423341 0.10224322716402 H -6.76233589777796 -0.04552745436364 -0.06567249243542 H -2.34289699006470 -0.99095855731468 1.81612484029363 H -3.87727479343770 -3.16410237006561 5.17252381742303 H -5.36519870014869 -5.80950186040482 12.09344197642105 H -7.08602406864375 -5.83951808808901 12.50487329754873 H -6.13467807655018 -7.33131836419713 12.57547564551775 H -6.66697150864710 -4.68633009804289 10.34000192144366 H -7.42587901242022 -7.52414151946839 8.10270736669353 H -8.08799718619250 -7.15162805422820 5.74679325794310 H -8.34149551984842 -2.46912179050781 4.22598559967275 H -6.67875833582854 -3.04203790356460 4.26112585900517 H -8.51006562298260 -0.39304978485720 3.04069844464344 H -7.45865891389556 1.71360604748603 2.27601063619584 H -5.12390294937070 -1.05854609454333 5.57898534128205 H -6.94485937771526 -3.29501869941415 8.57136327933698 N -4.60338810581776 4.11802931256207 2.16900039055177 N -4.81729467275022 4.99925344167381 1.21437568798064 H -5.78927809927448 5.28093259965767 1.08208300898665 H -4.16957243193033 5.78806197721403 1.19961020898179 H -5.37321569460724 1.66971782338620 0.70797934209386 Bond Distances (Angstroems) --------------------------- N1-Mo2=2.1003 N1-C8=1.4407 N1-C41=1.3276 Mo2-N1=2.1003 Mo2-N3=2.0573 Mo2-N11=2.2041 Mo2-N40=2.0909 Mo2-C41=2.5796 Mo2-N80=2.0818 Mo2-C81=2.5527 Mo2-N120=1.7405 N3-Mo2=2.0573 N3-C4=1.4405 N3-C81=1.3262 C4-N3=1.4405 C4-C5=1.5317 C4-H20=1.0971 C4-H21=1.1011 C5-C4=1.5317 C5-N6=1.4520 C5-H22=1.0898 C5-H23=1.1005 N6-C5=1.4520 N6-C7=1.4520 N6-C9=1.4488 C7-N6=1.4520 C7-C8=1.5360 C7-H14=1.0905 C7-H15=1.1004 C8-N1=1.4407 C8-C7=1.5360 C8-H12=1.0983 C8-H13=1.0970 C9-N6=1.4488 C9-C10=1.5269 C9-H18=1.0913 C9-H19=1.1004 C10-C9=1.5269 C10-N11=1.4607 C10-H16=1.0949 C10-H17=1.0952 N11-Mo2=2.2041 N11-C10=1.4607 N11-C61=1.3240 H12-C8=1.0983 H13-C8=1.0970 H14-C7=1.0905 H15-C7=1.1004 H16-C10=1.0949 H17-C10=1.0952 H18-C9=1.0913 H19-C9=1.1004 H20-C4=1.0971 H21-C4=1.1011 H22-C5=1.0898 H23-C5=1.1005 C24-C25=1.5094 C24-H84=1.0866 C24-H85=1.0862 C24-H86=1.0894 C25-C24=1.5094 C25-O26=1.2164 C25-N27=1.3645 O26-C25=1.2164 N27-C25=1.3645 N27-C28=1.3900 N27-H87=1.0164 C28-N27=1.3900 C28-C29=1.3976 C28-C43=1.3919 C29-C28=1.3976 C29-C30=1.3806 C29-H88=1.0802 C30-C29=1.3806 C30-C31=1.3837 C30-H89=1.0783 C31-C30=1.3837 C31-F32=1.3547 C31-C33=1.3908 F32-C31=1.3547 C33-C31=1.3908 C33-C34=1.4899 C33-C43=1.3910 C34-C33=1.4899 C34-O35=1.2087 C34-C36=1.5229 O35-C34=1.2087 C36-C34=1.5229 C36-C37=1.5010 C36-H90=1.0920 C36-H91=1.0926 C37-C36=1.5010 C37-C38=1.4057 C37-C42=1.3786 C38-C37=1.4057 C38-C39=1.3746 C38-H92=1.0770 C39-C38=1.3746 C39-N40=1.3296 C39-H93=1.0843 N40-Mo2=2.0909 N40-C39=1.3296 N40-C41=1.3610 C41-N1=1.3276 C41-Mo2=2.5796 C41-N40=1.3610 C41-C42=1.4110 C42-C37=1.3786 C42-C41=1.4110 C42-H94=1.0791 C43-C28=1.3919 C43-C33=1.3910 C43-H95=1.0754 C44-C45=1.5096 C44-H96=1.0872 C44-H97=1.0860 C44-H98=1.0891 C45-C44=1.5096 C45-O46=1.2149 C45-N47=1.3656 O46-C45=1.2149 N47-C45=1.3656 N47-C48=1.3953 N47-H99=1.0136 C48-N47=1.3953 C48-C49=1.3982 C48-C63=1.3880 C49-C48=1.3982 C49-C50=1.3791 C49-H100=1.0794 C50-C49=1.3791 C50-C51=1.3843 C50-H101=1.0784 C51-C50=1.3843 C51-F52=1.3517 C51-C53=1.3962 F52-C51=1.3517 C53-C51=1.3962 C53-C54=1.4868 C53-C63=1.3998 C54-C53=1.4868 C54-O55=1.2139 C54-C56=1.5251 O55-C54=1.2139 C56-C54=1.5251 C56-C57=1.5006 C56-H102=1.0845 C56-H103=1.0902 C57-C56=1.5006 C57-C58=1.4157 C57-C62=1.3713 C58-C57=1.4157 C58-C59=1.3586 C58-H104=1.0760 C59-C58=1.3586 C59-N60=1.3515 C59-H105=1.0788 N60-C59=1.3515 N60-C61=1.3726 N60-H124=1.0225 C61-N11=1.3240 C61-N60=1.3726 C61-C62=1.4230 C62-C57=1.3713 C62-C61=1.4230 C62-H106=1.0773 C63-C48=1.3880 C63-C53=1.3998 C63-H107=1.0779 C64-C65=1.5106 C64-H108=1.0878 C64-H109=1.0882 C64-H110=1.0862 C65-C64=1.5106 C65-O66=1.2125 C65-N67=1.3704 O66-C65=1.2125 N67-C65=1.3704 N67-C68=1.3940 N67-H111=1.0129 C68-N67=1.3940 C68-C69=1.3958 C68-C83=1.3907 C69-C68=1.3958 C69-C70=1.3818 C69-H112=1.0771 C70-C69=1.3818 C70-C71=1.3823 C70-H113=1.0785 C71-C70=1.3823 C71-F72=1.3516 C71-C73=1.3955 F72-C71=1.3516 C73-C71=1.3955 C73-C74=1.4839 C73-C83=1.3941 C74-C73=1.4839 C74-O75=1.2173 C74-C76=1.5074 O75-C74=1.2173 C76-C74=1.5074 C76-C77=1.4991 C76-H114=1.0939 C76-H115=1.0945 C77-C76=1.4991 C77-C78=1.4053 C77-C82=1.3790 C78-C77=1.4053 C78-C79=1.3749 C78-H116=1.0777 C79-C78=1.3749 C79-N80=1.3414 C79-H117=1.0839 N80-Mo2=2.0818 N80-C79=1.3414 N80-C81=1.3702 C81-Mo2=2.5527 C81-N3=1.3262 C81-N80=1.3702 C81-C82=1.4046 C82-C77=1.3790 C82-C81=1.4046 C82-H118=1.0773 C83-C68=1.3907 C83-C73=1.3941 C83-H119=1.0800 H84-C24=1.0866 H85-C24=1.0862 H86-C24=1.0894 H87-N27=1.0164 H88-C29=1.0802 H89-C30=1.0783 H90-C36=1.0920 H91-C36=1.0926 H92-C38=1.0770 H93-C39=1.0843 H94-C42=1.0791 H95-C43=1.0754 H96-C44=1.0872 H97-C44=1.0860 H98-C44=1.0891 H99-N47=1.0136 H100-C49=1.0794 H101-C50=1.0784 H102-C56=1.0845 H103-C56=1.0902 H104-C58=1.0760 H105-C59=1.0788 H106-C62=1.0773 H107-C63=1.0779 H108-C64=1.0878 H109-C64=1.0882 H110-C64=1.0862 H111-N67=1.0129 H112-C69=1.0771 H113-C70=1.0785 H114-C76=1.0939 H115-C76=1.0945 H116-C78=1.0777 H117-C79=1.0839 H118-C82=1.0773 H119-C83=1.0800 N120-Mo2=1.7405 N120-N121=1.3167 N121-N120=1.3167 N121-H122=1.0206 N121-H123=1.0208 H122-N121=1.0206 H123-N121=1.0208 H124-N60=1.0225 C H Rav=1.0868 sigma=0.0078 Rmin=1.0754 Rmax=1.1011 45 C C Rav=1.4303 sigma=0.0578 Rmin=1.3586 Rmax=1.5360 45 N H Rav=1.0178 sigma=0.0037 Rmin=1.0129 Rmax=1.0225 6 N C Rav=1.3847 sigma=0.0456 Rmin=1.3240 Rmax=1.4607 21 N N Rav=1.3167 sigma=0.0000 Rmin=1.3167 Rmax=1.3167 1 O C Rav=1.2140 sigma=0.0028 Rmin=1.2087 Rmax=1.2173 6 F C Rav=1.3527 sigma=0.0015 Rmin=1.3516 Rmax=1.3547 3 Mo C Rav=2.5661 sigma=0.0135 Rmin=2.5527 Rmax=2.5796 2 Mo N Rav=2.0458 sigma=0.1442 Rmin=1.7405 Rmax=2.2041 6 selected bond angles (degree) -------------------- C8-N1-Mo2=140.31 C41-N1-Mo2= 94.94 C41-N1-C8=122.17 N3-Mo2-N1= 90.46 N11-Mo2-N1=119.89 N11-Mo2-N3= 85.11 N40-Mo2-N1= 62.29 N40-Mo2-N3= 85.53 N40-Mo2-N11=170.40 C41-Mo2-N1= 30.85 C41-Mo2-N3= 84.49 C41-Mo2-N11=148.55 C41-Mo2-N40= 31.74 N80-Mo2-N1=143.42 N80-Mo2-N3= 63.55 N80-Mo2-N11= 84.95 N80-Mo2-N40= 88.98 N80-Mo2-C41=116.22 C81-Mo2-N1=117.93 C81-Mo2-N3= 31.14 C81-Mo2-N11= 84.17 C81-Mo2-N40= 86.72 C81-Mo2-C41=101.39 C81-Mo2-N80= 32.41 N120-Mo2-N1= 95.53 N120-Mo2-N3=173.81 N120-Mo2-N11= 93.26 N120-Mo2-N40= 95.82 N120-Mo2-C41= 99.85 N120-Mo2-N80=110.38 N120-Mo2-C81=142.78 C4-N3-Mo2=143.46 C81-N3-Mo2= 95.52 C81-N3-C4=119.63 C5-C4-N3=107.52 H20-C4-N3=111.06 H20-C4-C5=110.06 H21-C4-N3=109.53 H21-C4-C5=111.10 H21-C4-H20=107.59 N6-C5-C4=109.21 H22-C5-C4=108.66 H22-C5-N6=108.63 H23-C5-C4=110.32 H23-C5-N6=111.85 H23-C5-H22=108.10 C7-N6-C5=113.44 C9-N6-C5=113.70 C9-N6-C7=113.35 C8-C7-N6=108.83 H14-C7-N6=108.13 H14-C7-C8=109.06 H15-C7-N6=111.97 H15-C7-C8=110.16 H15-C7-H14=108.63 C7-C8-N1=107.53 H12-C8-N1=110.39 H12-C8-C7=109.76 H13-C8-N1=110.92 H13-C8-C7=110.52 H13-C8-H12=107.74 C10-C9-N6=109.04 H18-C9-N6=108.67 H18-C9-C10=109.40 H19-C9-N6=111.84 H19-C9-C10=109.55 H19-C9-H18=108.30 N11-C10-C9=112.89 H16-C10-C9=109.95 H16-C10-N11=110.44 H17-C10-C9=109.55 H17-C10-N11=105.72 H17-C10-H16=108.11 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8= 81.77 N3-Mo2-N1-C41=281.57 N11-Mo2-N1-C8=357.15 N11-Mo2-N1-C41=196.95 N40-Mo2-N1-C8=166.48 N40-Mo2-N1-C41= 6.28 C41-Mo2-N1-C8=160.20 N80-Mo2-N1-C8=124.33 N80-Mo2-N1-C41=324.13 C81-Mo2-N1-C8= 97.07 C81-Mo2-N1-C41=296.87 N120-Mo2-N1-C8=260.17 N120-Mo2-N1-C41= 99.97 C4-N3-Mo2-N1=317.94 C4-N3-Mo2-N11= 77.91 C4-N3-Mo2-N40=255.78 C4-N3-Mo2-C41=287.63 C4-N3-Mo2-N80=164.70 C4-N3-Mo2-C81=164.73 C4-N3-Mo2-N120=152.91 C81-N3-Mo2-N1=153.21 C81-N3-Mo2-N11=273.18 C81-N3-Mo2-N40= 91.05 C81-N3-Mo2-C41=122.90 C81-N3-Mo2-N80=359.96 C81-N3-Mo2-N120=348.17 C5-C4-N3-Mo2= 7.04 C5-C4-N3-C81=169.49 H20-C4-N3-Mo2=127.50 H20-C4-N3-C81=289.95 H21-C4-N3-Mo2=246.21 H21-C4-N3-C81= 48.66 N6-C5-C4-N3=326.03 N6-C5-C4-H20=204.93 N6-C5-C4-H21= 85.87 H22-C5-C4-N3= 84.37 H22-C5-C4-H20=323.27 H22-C5-C4-H21=204.21 H23-C5-C4-N3=202.71 H23-C5-C4-H20= 81.62 H23-C5-C4-H21=322.55 C7-N6-C5-C4=152.57 C7-N6-C5-H22= 34.21 C7-N6-C5-H23=274.97 C9-N6-C5-C4=284.02 C9-N6-C5-H22=165.66 C9-N6-C5-H23= 46.42 C8-C7-N6-C5=288.97 C8-C7-N6-C9=157.34 H14-C7-N6-C5=170.63 H14-C7-N6-C9= 39.01 H15-C7-N6-C5= 50.99 H15-C7-N6-C9=279.37 C7-C8-N1-Mo2=348.36 C7-C8-N1-C41=144.87 H12-C8-N1-Mo2=108.07 H12-C8-N1-C41=264.58 H13-C8-N1-Mo2=227.42 H13-C8-N1-C41= 23.92 N1-C8-C7-N6=329.04 N1-C8-C7-H14= 86.79 N1-C8-C7-H15=205.93 H12-C8-C7-N6=208.93 H12-C8-C7-H14=326.68 H12-C8-C7-H15= 85.82 H13-C8-C7-N6= 90.24 H13-C8-C7-H14=207.98 H13-C8-C7-H15=327.12 C10-C9-N6-C5=145.21 C10-C9-N6-C7=276.70 H18-C9-N6-C5= 26.03 H18-C9-N6-C7=157.52 H19-C9-N6-C5=266.52 H19-C9-N6-C7= 38.02 N11-C10-C9-N6=302.75 N11-C10-C9-H18= 61.48 N11-C10-C9-H19=180.06 H16-C10-C9-N6=178.94 H16-C10-C9-H18=297.67 H16-C10-C9-H19= 56.24 H17-C10-C9-N6= 60.27 H17-C10-C9-H18=179.00 H17-C10-C9-H19=297.57 CMA Distance (Angstroems) --------------------------- R(CMA): 6.2166 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 349 : : # atomic orbitals 348 : : # shells 198 : : # electrons 377 : : 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 -213.7952252 -0.213795E+03 0.121E-04 0.18 0.0 T 2 -213.7952252 0.207743E-08 0.400E-04 0.18 22.5 T 3 -213.7952252 -0.238097E-08 0.629E-05 0.18 142.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8539618 -23.2375 ... ... ... ... 183 2.0000 -0.4095940 -11.1456 184 2.0000 -0.4083467 -11.1117 185 2.0000 -0.3907536 -10.6329 186 2.0000 -0.3804269 -10.3519 187 2.0000 -0.3762658 -10.2387 188 2.0000 -0.3676979 -10.0056 189 0.9719 -0.3271154 -8.9013 (HOMO) 190 0.0281 -0.3203812 -8.7180 (LUMO) 191 0.0000 -0.3099968 -8.4354 192 -0.3043199 -8.2810 193 -0.2994845 -8.1494 194 -0.2822545 -7.6805 ... ... ... 348 1.1676204 31.7726 ------------------------------------------------------------- HL-Gap 0.0067342 Eh 0.1832 eV Fermi-level -0.3355777 Eh -9.1315 eV SCC (total) 0 d, 0 h, 0 min, 0.175 sec SCC setup ... 0 min, 0.004 sec ( 2.200%) Dispersion ... 0 min, 0.004 sec ( 2.431%) classical contributions ... 0 min, 0.000 sec ( 0.183%) integral evaluation ... 0 min, 0.017 sec ( 9.706%) iterations ... 0 min, 0.065 sec ( 37.266%) molecular gradient ... 0 min, 0.082 sec ( 47.071%) printout ... 0 min, 0.002 sec ( 1.102%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -210.955633639074 Eh :: :: total w/o Gsasa/hb -210.901748413692 Eh :: :: gradient norm 0.000627401248 Eh/a0 :: :: HOMO-LUMO gap 0.183247386451 eV :: ::.................................................:: :: SCC energy -213.795225237012 Eh :: :: -> isotropic ES 0.363310058040 Eh :: :: -> anisotropic ES -0.010190477653 Eh :: :: -> anisotropic XC 0.080265413215 Eh :: :: -> dispersion -0.190150299514 Eh :: :: -> Gsolv -0.114216031329 Eh :: :: -> Gelec -0.060330805948 Eh :: :: -> Gsasa -0.058409105253 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.823583910142 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 : 0.00063 estimated CPU time 129.44 min estimated wall time 10.79 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -14.71 10.32 12.63 16.99 21.02 23.45 eigval : 26.31 28.57 29.72 36.17 37.96 39.86 eigval : 43.44 47.79 49.99 56.08 57.06 63.17 eigval : 65.66 68.47 70.16 73.75 77.36 77.67 eigval : 82.60 85.57 87.28 91.33 99.70 102.53 eigval : 107.29 112.96 117.19 121.52 122.06 124.80 eigval : 127.85 131.21 142.06 148.65 150.65 155.48 eigval : 158.66 163.05 167.91 172.12 177.50 179.91 eigval : 181.52 183.12 192.74 196.07 209.98 216.02 eigval : 219.15 223.11 231.27 237.96 249.34 260.27 eigval : 265.87 271.95 283.83 295.13 297.12 301.36 eigval : 305.27 306.38 312.52 318.73 319.80 333.92 eigval : 339.52 347.92 350.11 359.35 364.04 365.65 eigval : 366.92 368.87 371.12 371.69 372.37 380.63 eigval : 386.10 397.08 400.63 413.97 414.29 423.34 eigval : 429.22 446.40 458.11 471.46 480.14 482.73 eigval : 487.59 489.39 490.10 494.20 498.83 513.22 eigval : 513.96 519.47 529.54 531.70 538.60 544.20 eigval : 556.10 556.59 557.82 561.79 563.21 563.46 eigval : 572.19 580.40 586.02 594.26 599.97 600.89 eigval : 616.49 617.96 622.44 624.34 625.52 635.74 eigval : 637.65 640.11 646.91 649.32 653.27 663.93 eigval : 665.09 672.52 680.81 683.80 694.96 704.86 eigval : 708.93 712.44 717.41 737.31 769.77 770.06 eigval : 778.42 779.49 783.19 792.50 794.65 800.58 eigval : 813.73 817.96 821.15 828.21 830.40 838.09 eigval : 845.98 851.48 858.93 867.67 868.24 879.15 eigval : 882.76 884.28 887.57 888.53 900.53 901.39 eigval : 903.41 910.33 911.93 917.65 918.32 920.70 eigval : 922.20 936.02 940.62 960.93 967.10 970.54 eigval : 972.37 974.52 976.29 982.90 989.00 995.88 eigval : 999.07 999.33 1000.41 1002.77 1003.36 1007.04 eigval : 1010.70 1014.75 1031.98 1041.71 1044.94 1045.62 eigval : 1059.63 1067.15 1072.94 1089.73 1094.21 1095.49 eigval : 1109.38 1119.21 1120.69 1127.87 1128.81 1131.58 eigval : 1132.99 1136.33 1144.56 1153.81 1160.45 1165.93 eigval : 1168.40 1170.84 1171.44 1184.37 1186.68 1187.79 eigval : 1189.40 1191.13 1194.98 1199.49 1200.68 1203.29 eigval : 1204.30 1213.17 1215.50 1218.97 1227.52 1228.26 eigval : 1229.00 1230.73 1232.99 1236.05 1238.83 1253.59 eigval : 1257.19 1258.40 1261.02 1262.64 1275.85 1276.34 eigval : 1292.50 1308.07 1311.73 1313.47 1316.33 1319.60 eigval : 1323.89 1328.76 1330.27 1332.15 1332.31 1337.55 eigval : 1339.08 1341.89 1352.85 1354.64 1366.02 1370.17 eigval : 1370.34 1372.13 1374.48 1393.40 1414.93 1421.43 eigval : 1421.91 1428.36 1429.63 1432.85 1434.23 1436.85 eigval : 1439.35 1440.83 1445.92 1446.08 1447.11 1448.10 eigval : 1455.26 1457.48 1459.48 1460.65 1461.59 1463.56 eigval : 1466.52 1468.40 1468.82 1470.70 1472.20 1478.46 eigval : 1489.07 1491.42 1505.15 1517.98 1530.41 1537.98 eigval : 1558.10 1566.21 1566.86 1568.14 1571.13 1585.32 eigval : 1588.27 1590.36 1592.93 1653.84 1679.76 1705.59 eigval : 1712.90 1719.46 1722.62 2846.62 2857.32 2861.15 eigval : 2864.47 2879.50 2907.54 2911.83 2924.06 2935.59 eigval : 2951.37 2966.80 2971.03 2987.38 2988.27 2992.93 eigval : 3009.46 3012.11 3015.17 3017.40 3024.95 3028.73 eigval : 3031.28 3032.40 3034.32 3048.10 3059.35 3065.21 eigval : 3067.52 3075.91 3088.94 3090.05 3092.59 3093.32 eigval : 3101.07 3108.69 3110.47 3112.02 3115.56 3118.47 eigval : 3124.38 3124.78 3130.45 3130.66 3135.16 3146.50 eigval : 3245.63 3267.51 3271.40 3341.44 3391.11 3396.50 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.8539617 -23.2375 ... ... ... ... 177 2.0000 -0.4203979 -11.4396 178 2.0000 -0.4198212 -11.4239 179 2.0000 -0.4167249 -11.3397 180 2.0000 -0.4153733 -11.3029 181 2.0000 -0.4143259 -11.2744 182 2.0000 -0.4137438 -11.2585 183 2.0000 -0.4095940 -11.1456 184 2.0000 -0.4083468 -11.1117 185 2.0000 -0.3907538 -10.6330 186 2.0000 -0.3804271 -10.3519 187 2.0000 -0.3762661 -10.2387 188 2.0000 -0.3676983 -10.0056 189 0.9719 -0.3271158 -8.9013 (HOMO) 190 0.0281 -0.3203809 -8.7180 (LUMO) 191 0.0000 -0.3099967 -8.4354 192 -0.3043198 -8.2810 193 -0.2994845 -8.1494 194 -0.2822547 -7.6805 195 -0.2801168 -7.6224 196 -0.2716137 -7.3910 197 -0.2700314 -7.3479 198 -0.2688630 -7.3161 199 -0.2665826 -7.2541 200 -0.2572643 -7.0005 ... ... ... 348 1.1676199 31.7726 ------------------------------------------------------------- HL-Gap 0.0067349 Eh 0.1833 eV Fermi-level -0.3355779 Eh -9.1315 eV # Z covCN q C6AA α(0) 1 7 N 2.725 -0.216 25.697 7.529 2 42 Mo 6.409 0.411 369.737 39.548 3 7 N 2.725 -0.308 27.928 7.849 4 6 C 3.754 0.038 19.990 6.375 5 6 C 3.759 -0.002 20.664 6.481 6 7 N 2.842 -0.109 23.378 7.181 7 6 C 3.759 -0.010 20.796 6.501 8 6 C 3.748 0.018 20.340 6.433 9 6 C 3.755 -0.008 20.778 6.500 10 6 C 3.778 0.002 20.567 6.461 11 7 N 2.642 -0.240 26.281 7.614 12 1 H 0.923 0.061 2.187 2.312 13 1 H 0.924 0.044 2.398 2.422 14 1 H 0.924 0.076 2.024 2.225 15 1 H 0.923 0.048 2.351 2.398 16 1 H 0.924 0.067 2.119 2.276 17 1 H 0.924 0.087 1.905 2.159 18 1 H 0.924 0.059 2.208 2.324 19 1 H 0.923 0.056 2.253 2.347 20 1 H 0.924 0.037 2.484 2.465 21 1 H 0.923 0.029 2.601 2.522 22 1 H 0.925 0.058 2.223 2.331 23 1 H 0.923 0.039 2.458 2.452 24 6 C 3.758 -0.153 23.508 6.912 25 6 C 2.747 0.283 22.206 7.716 26 8 O 0.857 -0.452 22.741 6.394 27 7 N 2.698 -0.169 24.663 7.376 28 6 C 2.902 0.079 26.239 8.399 29 6 C 2.928 -0.052 29.293 8.876 30 6 C 2.915 -0.048 29.186 8.859 31 6 C 2.787 0.165 24.422 8.095 32 9 F 0.786 -0.239 11.650 4.032 33 6 C 2.967 -0.028 28.689 8.786 34 6 C 2.820 0.253 22.760 7.817 35 8 O 0.857 -0.378 21.254 6.181 36 6 C 3.811 -0.093 22.268 6.717 37 6 C 2.975 0.035 27.210 8.556 38 6 C 2.915 -0.064 29.601 8.922 39 6 C 2.878 0.059 26.669 8.466 40 7 N 2.737 -0.154 24.327 7.325 41 6 C 3.435 0.146 20.703 6.924 42 6 C 2.914 -0.067 29.672 8.932 43 6 C 2.928 -0.049 29.224 8.865 44 6 C 3.758 -0.158 23.609 6.927 45 6 C 2.746 0.280 22.257 7.725 46 8 O 0.858 -0.444 22.582 6.371 47 7 N 2.697 -0.145 24.135 7.296 48 6 C 2.899 0.074 26.353 8.417 49 6 C 2.928 -0.045 29.123 8.850 50 6 C 2.916 -0.041 29.031 8.835 51 6 C 2.783 0.167 24.399 8.091 52 9 F 0.787 -0.228 11.524 4.010 53 6 C 2.962 -0.030 28.735 8.793 54 6 C 2.831 0.246 22.893 7.841 55 8 O 0.858 -0.387 21.418 6.205 56 6 C 3.810 -0.098 22.357 6.730 57 6 C 2.980 0.054 26.781 8.489 58 6 C 2.916 -0.048 29.181 8.858 59 6 C 2.852 0.031 27.310 8.565 60 7 N 2.711 -0.024 21.710 6.920 61 6 C 2.880 0.135 25.060 8.207 62 6 C 2.919 -0.062 29.536 8.912 63 6 C 2.934 -0.039 28.958 8.825 64 6 C 3.758 -0.156 23.564 6.921 65 6 C 2.746 0.282 22.218 7.718 66 8 O 0.857 -0.437 22.427 6.349 67 7 N 2.698 -0.150 24.251 7.314 68 6 C 2.900 0.075 26.315 8.411 69 6 C 2.923 -0.037 28.926 8.820 70 6 C 2.917 -0.043 29.068 8.841 71 6 C 2.784 0.165 24.422 8.095 72 9 F 0.787 -0.228 11.532 4.011 73 6 C 2.964 -0.027 28.677 8.784 74 6 C 2.822 0.252 22.765 7.818 75 8 O 0.858 -0.405 21.779 6.257 76 6 C 3.810 -0.094 22.280 6.719 77 6 C 2.973 0.036 27.200 8.555 78 6 C 2.915 -0.067 29.659 8.930 79 6 C 2.877 0.042 27.062 8.528 80 7 N 2.728 -0.197 25.281 7.468 81 6 C 3.483 0.142 19.966 6.672 82 6 C 2.915 -0.070 29.751 8.944 83 6 C 2.939 -0.044 29.086 8.845 84 1 H 0.925 0.076 2.019 2.222 85 1 H 0.925 0.073 2.057 2.243 86 1 H 0.925 0.077 2.008 2.216 87 1 H 0.860 0.231 0.961 1.536 88 1 H 0.926 0.077 2.008 2.216 89 1 H 0.926 0.074 2.037 2.232 90 1 H 0.924 0.082 1.958 2.188 91 1 H 0.924 0.091 1.872 2.140 92 1 H 0.926 0.061 2.189 2.314 93 1 H 0.925 0.061 2.185 2.312 94 1 H 0.926 0.047 2.361 2.403 95 1 H 0.926 0.090 1.878 2.143 96 1 H 0.925 0.075 2.033 2.230 97 1 H 0.925 0.081 1.964 2.192 98 1 H 0.925 0.082 1.961 2.190 99 1 H 0.860 0.192 1.147 1.678 100 1 H 0.926 0.072 2.059 2.244 101 1 H 0.926 0.085 1.931 2.173 102 1 H 0.925 0.101 1.774 2.083 103 1 H 0.924 0.088 1.894 2.152 104 1 H 0.926 0.090 1.881 2.145 105 1 H 0.926 0.091 1.873 2.140 106 1 H 0.926 0.084 1.941 2.179 107 1 H 0.926 0.091 1.866 2.136 108 1 H 0.925 0.078 2.000 2.212 109 1 H 0.925 0.078 2.003 2.213 110 1 H 0.925 0.079 1.994 2.208 111 1 H 0.860 0.192 1.149 1.679 112 1 H 0.926 0.091 1.868 2.137 113 1 H 0.926 0.078 2.000 2.212 114 1 H 0.924 0.096 1.825 2.113 115 1 H 0.924 0.105 1.743 2.065 116 1 H 0.926 0.053 2.277 2.360 117 1 H 0.925 0.057 2.234 2.337 118 1 H 0.926 0.063 2.168 2.303 119 1 H 0.926 0.075 2.031 2.228 120 7 N 1.837 -0.230 26.882 7.684 121 7 N 2.726 -0.120 23.602 7.215 122 1 H 0.860 0.173 1.254 1.754 123 1 H 0.860 0.179 1.219 1.729 124 1 H 0.859 0.193 1.144 1.676 Mol. C6AA /au·bohr⁶ : 197206.855127 Mol. C8AA /au·bohr⁸ : 5184203.613814 Mol. α(0) /au : 697.549898 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 3.400 -- 41 C 1.334 8 C 1.001 2 Mo 0.695 2 42 Mo 6.425 -- 120 N 2.002 1 N 0.695 80 N 0.676 40 N 0.617 11 N 0.593 3 N 0.563 121 N 0.241 6 N 0.180 3 7 N 3.283 -- 81 C 1.339 4 C 1.004 2 Mo 0.563 4 6 C 3.983 -- 3 N 1.004 5 C 0.989 21 H 0.956 20 H 0.952 5 6 C 3.981 -- 6 N 0.997 4 C 0.989 22 H 0.965 23 H 0.964 6 7 N 3.290 -- 5 C 0.997 7 C 0.996 9 C 0.995 2 Mo 0.180 7 6 C 3.976 -- 6 N 0.996 8 C 0.983 15 H 0.963 14 H 0.959 8 6 C 3.977 -- 1 N 1.001 7 C 0.983 13 H 0.960 12 H 0.954 9 6 C 3.979 -- 6 N 0.995 10 C 0.986 18 H 0.961 19 H 0.960 10 6 C 3.966 -- 9 C 0.986 11 N 0.979 16 H 0.963 17 H 0.937 11 7 N 3.343 -- 61 C 1.394 10 C 0.979 2 Mo 0.593 60 N 0.107 12 1 H 0.993 -- 8 C 0.954 13 1 H 0.996 -- 8 C 0.960 14 1 H 0.994 -- 7 C 0.959 15 1 H 0.994 -- 7 C 0.963 16 1 H 0.993 -- 10 C 0.963 17 1 H 0.990 -- 10 C 0.937 18 1 H 0.996 -- 9 C 0.961 19 1 H 0.992 -- 9 C 0.960 20 1 H 0.995 -- 4 C 0.952 21 1 H 0.996 -- 4 C 0.956 22 1 H 0.996 -- 5 C 0.965 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.990 -- 25 C 0.992 84 H 0.980 85 H 0.971 86 H 0.957 25 6 C 3.942 -- 26 O 1.685 27 N 1.203 24 C 0.992 26 8 O 1.998 -- 25 C 1.685 27 N 0.156 27 7 N 3.506 -- 25 C 1.203 28 C 1.105 87 H 0.892 26 O 0.156 28 6 C 3.970 -- 43 C 1.374 29 C 1.345 27 N 1.105 29 6 C 3.985 -- 30 C 1.459 28 C 1.345 88 H 0.959 30 6 C 3.986 -- 29 C 1.459 31 C 1.386 89 H 0.962 31 6 C 3.877 -- 30 C 1.386 33 C 1.351 32 F 0.947 32 9 F 1.071 -- 31 C 0.947 33 6 C 3.987 -- 43 C 1.392 31 C 1.351 34 C 1.003 34 6 C 3.911 -- 35 O 1.839 33 C 1.003 36 C 0.966 35 8 O 2.066 -- 34 C 1.839 36 6 C 3.992 -- 37 C 1.009 34 C 0.966 90 H 0.955 91 H 0.933 37 6 C 3.970 -- 42 C 1.493 38 C 1.317 36 C 1.009 38 6 C 3.978 -- 39 C 1.477 37 C 1.317 92 H 0.964 39 6 C 3.971 -- 38 C 1.477 40 N 1.348 93 H 0.943 40 7 N 3.488 -- 39 C 1.348 41 C 1.185 2 Mo 0.617 41 6 C 3.970 -- 1 N 1.334 42 C 1.241 40 N 1.185 42 6 C 3.981 -- 37 C 1.493 41 C 1.241 94 H 0.962 43 6 C 3.982 -- 33 C 1.392 28 C 1.374 95 H 0.952 44 6 C 3.988 -- 45 C 0.992 97 H 0.980 96 H 0.969 98 H 0.957 45 6 C 3.941 -- 46 O 1.688 47 N 1.198 44 C 0.992 46 8 O 2.006 -- 45 C 1.688 47 N 0.158 47 7 N 3.506 -- 45 C 1.198 48 C 1.089 99 H 0.930 46 O 0.158 48 6 C 3.968 -- 63 C 1.392 49 C 1.344 47 N 1.089 49 6 C 3.977 -- 50 C 1.459 48 C 1.344 100 H 0.963 50 6 C 3.985 -- 49 C 1.459 51 C 1.394 101 H 0.962 51 6 C 3.875 -- 50 C 1.394 53 C 1.342 52 F 0.953 52 9 F 1.090 -- 51 C 0.953 53 6 C 3.980 -- 63 C 1.371 51 C 1.342 54 C 1.028 54 6 C 3.900 -- 55 O 1.798 53 C 1.028 56 C 0.957 55 8 O 2.046 -- 54 C 1.798 56 6 C 3.986 -- 57 C 0.997 103 H 0.959 54 C 0.957 102 H 0.950 57 6 C 3.972 -- 62 C 1.531 58 C 1.255 56 C 0.997 58 6 C 3.973 -- 59 C 1.576 57 C 1.255 104 H 0.961 59 6 C 3.954 -- 58 C 1.576 60 N 1.252 105 H 0.959 62 C 0.102 60 7 N 3.628 -- 59 C 1.252 61 C 1.163 124 H 0.908 11 N 0.107 61 6 C 3.961 -- 11 N 1.394 62 C 1.218 60 N 1.163 62 6 C 3.977 -- 57 C 1.531 61 C 1.218 106 H 0.955 59 C 0.102 63 6 C 3.977 -- 48 C 1.392 53 C 1.371 107 H 0.954 64 6 C 3.989 -- 65 C 0.990 110 H 0.982 108 H 0.965 109 H 0.963 65 6 C 3.940 -- 66 O 1.708 67 N 1.184 64 C 0.990 66 8 O 2.017 -- 65 C 1.708 67 N 0.157 67 7 N 3.499 -- 65 C 1.184 68 C 1.094 111 H 0.931 66 O 0.157 68 6 C 3.969 -- 83 C 1.380 69 C 1.353 67 N 1.094 69 6 C 3.983 -- 70 C 1.448 68 C 1.353 112 H 0.957 70 6 C 3.988 -- 69 C 1.448 71 C 1.404 113 H 0.963 71 6 C 3.882 -- 70 C 1.404 73 C 1.334 72 F 0.955 72 9 F 1.087 -- 71 C 0.955 73 6 C 3.985 -- 83 C 1.387 71 C 1.334 74 C 1.031 74 6 C 3.914 -- 75 O 1.767 73 C 1.031 76 C 0.997 75 8 O 2.046 -- 74 C 1.767 76 6 C 3.991 -- 77 C 1.014 74 C 0.997 114 H 0.927 115 H 0.927 77 6 C 3.946 -- 82 C 1.474 78 C 1.313 76 C 1.014 78 6 C 3.965 -- 79 C 1.488 77 C 1.313 116 H 0.966 79 6 C 3.934 -- 78 C 1.488 80 N 1.301 117 H 0.946 80 7 N 3.463 -- 79 C 1.301 81 C 1.159 2 Mo 0.676 81 6 C 3.946 -- 3 N 1.339 82 C 1.254 80 N 1.159 82 6 C 3.956 -- 77 C 1.474 81 C 1.254 118 H 0.954 83 6 C 3.985 -- 73 C 1.387 68 C 1.380 119 H 0.959 84 1 H 0.994 -- 24 C 0.980 85 1 H 0.994 -- 24 C 0.971 86 1 H 0.993 -- 24 C 0.957 87 1 H 0.946 -- 27 N 0.892 88 1 H 0.994 -- 29 C 0.959 89 1 H 0.994 -- 30 C 0.962 90 1 H 0.992 -- 36 C 0.955 91 1 H 0.991 -- 36 C 0.933 92 1 H 0.995 -- 38 C 0.964 93 1 H 0.993 -- 39 C 0.943 94 1 H 0.997 -- 42 C 0.962 95 1 H 0.992 -- 43 C 0.952 96 1 H 0.994 -- 44 C 0.969 97 1 H 0.993 -- 44 C 0.980 98 1 H 0.993 -- 44 C 0.957 99 1 H 0.963 -- 47 N 0.930 100 1 H 0.994 -- 49 C 0.963 101 1 H 0.992 -- 50 C 0.962 102 1 H 0.989 -- 56 C 0.950 103 1 H 0.990 -- 56 C 0.959 104 1 H 0.992 -- 58 C 0.961 105 1 H 0.991 -- 59 C 0.959 106 1 H 0.993 -- 62 C 0.955 107 1 H 0.992 -- 63 C 0.954 108 1 H 0.994 -- 64 C 0.965 109 1 H 0.994 -- 64 C 0.963 110 1 H 0.994 -- 64 C 0.982 111 1 H 0.963 -- 67 N 0.931 112 1 H 0.991 -- 69 C 0.957 113 1 H 0.993 -- 70 C 0.963 114 1 H 0.989 -- 76 C 0.927 115 1 H 0.987 -- 76 C 0.927 116 1 H 0.995 -- 78 C 0.966 117 1 H 0.994 -- 79 C 0.946 118 1 H 0.996 -- 82 C 0.954 119 1 H 0.994 -- 83 C 0.959 120 7 N 3.383 -- 2 Mo 2.002 121 N 1.200 121 7 N 3.311 -- 120 N 1.200 122 H 0.922 123 H 0.918 2 Mo 0.241 122 1 H 0.967 -- 121 N 0.922 123 1 H 0.965 -- 121 N 0.918 124 1 H 0.962 -- 60 N 0.908 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.158 0.493 4.885 full: -6.022 0.020 6.070 21.734 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 37.385 -17.465 -50.309 -24.017 -71.198 12.924 q+dip: 33.572 -16.806 -61.396 -29.630 -74.115 27.824 full: 32.438 -17.020 -62.726 -33.683 -76.012 30.288 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 1080.9843752 center of mass at/Å : -4.7870509 -0.0201846 5.5219178 moments of inertia/u·Å² : 0.1383853E+05 0.1855294E+05 0.2375926E+05 rotational constants/cm⁻¹ : 0.1218166E-02 0.9086233E-03 0.7095185E-03 * 117 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 2.1003400 (max) 2 42 Mo 3 7 N 2.0572775 3 7 N 4 6 C 1.4404766 4 6 C 5 6 C 1.5317394 5 6 C 6 7 N 1.4520292 6 7 N 7 6 C 1.4520140 1 7 N 8 6 C 1.4406732 7 6 C 8 6 C 1.5360297 6 7 N 9 6 C 1.4488343 9 6 C 10 6 C 1.5269127 10 6 C 11 7 N 1.4607429 8 6 C 12 1 H 1.0983218 8 6 C 13 1 H 1.0969817 7 6 C 14 1 H 1.0905414 7 6 C 15 1 H 1.1003833 10 6 C 16 1 H 1.0949385 10 6 C 17 1 H 1.0952458 9 6 C 18 1 H 1.0912771 9 6 C 19 1 H 1.1003928 4 6 C 20 1 H 1.0971338 4 6 C 21 1 H 1.1010624 5 6 C 22 1 H 1.0898344 5 6 C 23 1 H 1.1005167 25 6 C 26 8 O 1.2164385 25 6 C 27 7 N 1.3645000 27 7 N 28 6 C 1.3899730 28 6 C 29 6 C 1.3976130 29 6 C 30 6 C 1.3806203 30 6 C 31 6 C 1.3837016 31 6 C 33 6 C 1.3907595 34 6 C 35 8 O 1.2086908 37 6 C 38 6 C 1.4057103 38 6 C 39 6 C 1.3745602 2 42 Mo 40 7 N 2.0909436 39 6 C 40 7 N 1.3295752 1 7 N 41 6 C 1.3275658 40 7 N 41 6 C 1.3610329 37 6 C 42 6 C 1.3786002 41 6 C 42 6 C 1.4110262 28 6 C 43 6 C 1.3919264 33 6 C 43 6 C 1.3909505 45 6 C 46 8 O 1.2148753 45 6 C 47 7 N 1.3656045 47 7 N 48 6 C 1.3953285 48 6 C 49 6 C 1.3982272 49 6 C 50 6 C 1.3790608 50 6 C 51 6 C 1.3842737 51 6 C 53 6 C 1.3961810 54 6 C 55 8 O 1.2139474 57 6 C 58 6 C 1.4157420 58 6 C 59 6 C 1.3586318 59 6 C 60 7 N 1.3515492 11 7 N 61 6 C 1.3240480 60 7 N 61 6 C 1.3726085 57 6 C 62 6 C 1.3712770 61 6 C 62 6 C 1.4230267 48 6 C 63 6 C 1.3879838 53 6 C 63 6 C 1.3997770 65 6 C 66 8 O 1.2124846 65 6 C 67 7 N 1.3703621 67 7 N 68 6 C 1.3940185 68 6 C 69 6 C 1.3957822 69 6 C 70 6 C 1.3817920 70 6 C 71 6 C 1.3822616 71 6 C 73 6 C 1.3955329 74 6 C 75 8 O 1.2172678 77 6 C 78 6 C 1.4053153 78 6 C 79 6 C 1.3748886 2 42 Mo 80 7 N 2.0818079 79 6 C 80 7 N 1.3413774 3 7 N 81 6 C 1.3261897 80 7 N 81 6 C 1.3702255 77 6 C 82 6 C 1.3790306 81 6 C 82 6 C 1.4046264 68 6 C 83 6 C 1.3906792 73 6 C 83 6 C 1.3940787 24 6 C 84 1 H 1.0866207 24 6 C 85 1 H 1.0861504 24 6 C 86 1 H 1.0893554 27 7 N 87 1 H 1.0164275 29 6 C 88 1 H 1.0801966 30 6 C 89 1 H 1.0782781 36 6 C 90 1 H 1.0920106 36 6 C 91 1 H 1.0925667 38 6 C 92 1 H 1.0769561 39 6 C 93 1 H 1.0842938 42 6 C 94 1 H 1.0790924 43 6 C 95 1 H 1.0754046 44 6 C 96 1 H 1.0872023 44 6 C 97 1 H 1.0859562 44 6 C 98 1 H 1.0891426 47 7 N 99 1 H 1.0136108 49 6 C 100 1 H 1.0794264 50 6 C 101 1 H 1.0784046 56 6 C 102 1 H 1.0844723 56 6 C 103 1 H 1.0902170 58 6 C 104 1 H 1.0760459 59 6 C 105 1 H 1.0788055 62 6 C 106 1 H 1.0773497 63 6 C 107 1 H 1.0778598 64 6 C 108 1 H 1.0877872 64 6 C 109 1 H 1.0882035 64 6 C 110 1 H 1.0861731 67 7 N 111 1 H 1.0129329 (min) 69 6 C 112 1 H 1.0771079 70 6 C 113 1 H 1.0784704 76 6 C 114 1 H 1.0938836 76 6 C 115 1 H 1.0944861 78 6 C 116 1 H 1.0776763 79 6 C 117 1 H 1.0838676 82 6 C 118 1 H 1.0773067 83 6 C 119 1 H 1.0799969 2 42 Mo 120 7 N 1.7404876 120 7 N 121 7 N 1.3166703 121 7 N 122 1 H 1.0205863 121 7 N 123 1 H 1.0207748 60 7 N 124 1 H 1.0224798 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0868310 1.1010624 1.0754046 6 C 6 C 33 1.4035854 1.5360297 1.3586318 1 H 7 N 6 1.0178020 1.0224798 1.0129329 6 C 7 N 21 1.3847014 1.4607429 1.3240480 7 N 7 N 1 1.3166703 1.3166703 1.3166703 6 C 8 O 6 1.2139507 1.2172678 1.2086908 7 N 42 Mo 5 2.0141713 2.1003400 1.7404876 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -14.71 10.32 12.63 16.99 21.02 23.45 eigval : 26.31 28.57 29.72 36.17 37.96 39.86 eigval : 43.44 47.79 49.99 56.08 57.06 63.17 eigval : 65.66 68.47 70.16 73.75 77.36 77.67 eigval : 82.60 85.57 87.28 91.33 99.70 102.53 eigval : 107.29 112.96 117.19 121.52 122.06 124.80 eigval : 127.85 131.21 142.06 148.65 150.65 155.48 eigval : 158.66 163.05 167.91 172.12 177.50 179.91 eigval : 181.52 183.12 192.74 196.07 209.98 216.02 eigval : 219.15 223.11 231.27 237.96 249.34 260.27 eigval : 265.87 271.95 283.83 295.13 297.12 301.36 eigval : 305.27 306.38 312.52 318.73 319.80 333.92 eigval : 339.52 347.92 350.11 359.35 364.04 365.65 eigval : 366.92 368.87 371.12 371.69 372.37 380.63 eigval : 386.10 397.08 400.63 413.97 414.29 423.34 eigval : 429.22 446.40 458.11 471.46 480.14 482.73 eigval : 487.59 489.39 490.10 494.20 498.83 513.22 eigval : 513.96 519.47 529.54 531.70 538.60 544.20 eigval : 556.10 556.59 557.82 561.79 563.21 563.46 eigval : 572.19 580.40 586.02 594.26 599.97 600.89 eigval : 616.49 617.96 622.44 624.34 625.52 635.74 eigval : 637.65 640.11 646.91 649.32 653.27 663.93 eigval : 665.09 672.52 680.81 683.80 694.96 704.86 eigval : 708.93 712.44 717.41 737.31 769.77 770.06 eigval : 778.42 779.49 783.19 792.50 794.65 800.58 eigval : 813.73 817.96 821.15 828.21 830.40 838.09 eigval : 845.98 851.48 858.93 867.67 868.24 879.15 eigval : 882.76 884.28 887.57 888.53 900.53 901.39 eigval : 903.41 910.33 911.93 917.65 918.32 920.70 eigval : 922.20 936.02 940.62 960.93 967.10 970.54 eigval : 972.37 974.52 976.29 982.90 989.00 995.88 eigval : 999.07 999.33 1000.41 1002.77 1003.36 1007.04 eigval : 1010.70 1014.75 1031.98 1041.71 1044.94 1045.62 eigval : 1059.63 1067.15 1072.94 1089.73 1094.21 1095.49 eigval : 1109.38 1119.21 1120.69 1127.87 1128.81 1131.58 eigval : 1132.99 1136.33 1144.56 1153.81 1160.45 1165.93 eigval : 1168.40 1170.84 1171.44 1184.37 1186.68 1187.79 eigval : 1189.40 1191.13 1194.98 1199.49 1200.68 1203.29 eigval : 1204.30 1213.17 1215.50 1218.97 1227.52 1228.26 eigval : 1229.00 1230.73 1232.99 1236.05 1238.83 1253.59 eigval : 1257.19 1258.40 1261.02 1262.64 1275.85 1276.34 eigval : 1292.50 1308.07 1311.73 1313.47 1316.33 1319.60 eigval : 1323.89 1328.76 1330.27 1332.15 1332.31 1337.55 eigval : 1339.08 1341.89 1352.85 1354.64 1366.02 1370.17 eigval : 1370.34 1372.13 1374.48 1393.40 1414.93 1421.43 eigval : 1421.91 1428.36 1429.63 1432.85 1434.23 1436.85 eigval : 1439.35 1440.83 1445.92 1446.08 1447.11 1448.10 eigval : 1455.26 1457.48 1459.48 1460.65 1461.59 1463.56 eigval : 1466.52 1468.40 1468.82 1470.70 1472.20 1478.46 eigval : 1489.07 1491.42 1505.15 1517.98 1530.41 1537.98 eigval : 1558.10 1566.21 1566.86 1568.14 1571.13 1585.32 eigval : 1588.27 1590.36 1592.93 1653.84 1679.76 1705.59 eigval : 1712.90 1719.46 1722.62 2846.62 2857.32 2861.15 eigval : 2864.47 2879.50 2907.54 2911.83 2924.06 2935.59 eigval : 2951.37 2966.80 2971.03 2987.38 2988.27 2992.93 eigval : 3009.46 3012.11 3015.17 3017.40 3024.95 3028.73 eigval : 3031.28 3032.40 3034.32 3048.10 3059.35 3065.21 eigval : 3067.52 3075.91 3088.94 3090.05 3092.59 3093.32 eigval : 3101.07 3108.69 3110.47 3112.02 3115.56 3118.47 eigval : 3124.38 3124.78 3130.45 3130.66 3135.16 3146.50 eigval : 3245.63 3267.51 3271.40 3341.44 3391.11 3396.50 reduced masses (amu) 1: 12.84 2: 14.78 3: 19.49 4: 14.87 5: 24.38 6: 22.05 7: 14.42 8: 13.94 9: 13.83 10: 15.43 11: 13.60 12: 14.14 13: 12.90 14: 13.86 15: 12.99 16: 14.66 17: 12.83 18: 13.91 19: 15.68 20: 17.71 21: 13.43 22: 13.67 23: 13.96 24: 12.81 25: 14.27 26: 12.44 27: 13.30 28: 13.16 29: 11.04 30: 12.04 31: 12.30 32: 14.62 33: 9.60 34: 13.93 35: 12.83 36: 12.77 37: 14.92 38: 15.76 39: 15.75 40: 12.86 41: 1.52 42: 23.79 43: 11.97 44: 12.44 45: 11.98 46: 2.08 47: 12.35 48: 12.86 49: 13.44 50: 10.56 51: 13.69 52: 17.48 53: 15.33 54: 12.86 55: 14.35 56: 13.95 57: 24.87 58: 15.80 59: 14.53 60: 12.56 61: 13.01 62: 13.63 63: 17.94 64: 22.16 65: 14.65 66: 19.42 67: 15.29 68: 20.38 69: 12.61 70: 14.78 71: 13.58 72: 11.07 73: 12.65 74: 13.39 75: 12.23 76: 14.41 77: 12.87 78: 11.80 79: 11.52 80: 11.56 81: 11.04 82: 12.13 83: 11.82 84: 11.23 85: 11.73 86: 21.07 87: 11.23 88: 12.59 89: 12.01 90: 11.77 91: 9.75 92: 10.65 93: 10.54 94: 12.25 95: 10.33 96: 10.02 97: 10.58 98: 11.79 99: 21.65 100: 9.86 101: 12.00 102: 11.93 103: 10.70 104: 11.19 105: 11.14 106: 10.73 107: 10.64 108: 11.12 109: 11.10 110: 10.90 111: 11.91 112: 11.00 113: 11.48 114: 11.22 115: 9.59 116: 9.69 117: 10.49 118: 10.26 119: 11.39 120: 11.26 121: 11.31 122: 11.50 123: 11.60 124: 10.87 125: 14.22 126: 14.92 127: 8.05 128: 7.87 129: 11.26 130: 9.46 131: 5.15 132: 11.28 133: 11.86 134: 11.86 135: 18.05 136: 11.24 137: 13.18 138: 11.39 139: 11.28 140: 11.72 141: 12.11 142: 11.56 143: 11.37 144: 9.88 145: 3.52 146: 7.73 147: 6.83 148: 10.89 149: 12.77 150: 9.90 151: 12.36 152: 12.65 153: 7.84 154: 7.79 155: 6.46 156: 8.82 157: 5.53 158: 8.14 159: 8.84 160: 4.75 161: 5.59 162: 4.33 163: 3.51 164: 3.75 165: 3.58 166: 5.04 167: 3.40 168: 6.61 169: 3.28 170: 3.35 171: 3.40 172: 3.15 173: 9.35 174: 7.45 175: 3.48 176: 4.64 177: 8.50 178: 3.94 179: 10.38 180: 8.77 181: 4.09 182: 10.85 183: 7.73 184: 9.09 185: 10.02 186: 9.74 187: 11.42 188: 10.81 189: 10.65 190: 11.50 191: 8.62 192: 11.19 193: 6.68 194: 5.53 195: 7.16 196: 5.99 197: 6.32 198: 7.26 199: 7.12 200: 8.20 201: 7.58 202: 7.80 203: 8.23 204: 8.78 205: 7.65 206: 7.66 207: 8.09 208: 9.61 209: 3.45 210: 5.24 211: 8.93 212: 6.94 213: 8.01 214: 3.52 215: 6.17 216: 4.99 217: 3.99 218: 4.66 219: 5.42 220: 4.98 221: 5.13 222: 5.57 223: 5.67 224: 6.96 225: 7.61 226: 4.01 227: 7.09 228: 5.93 229: 6.62 230: 6.16 231: 4.68 232: 4.28 233: 4.50 234: 6.70 235: 5.58 236: 4.99 237: 6.24 238: 6.94 239: 4.11 240: 4.01 241: 3.88 242: 4.73 243: 4.77 244: 3.92 245: 3.76 246: 6.04 247: 9.72 248: 6.38 249: 4.91 250: 5.74 251: 9.40 252: 7.37 253: 8.60 254: 8.85 255: 9.55 256: 5.12 257: 10.19 258: 5.83 259: 9.38 260: 5.28 261: 4.86 262: 11.66 263: 11.56 264: 9.40 265: 11.55 266: 8.83 267: 4.34 268: 4.62 269: 10.40 270: 3.99 271: 7.22 272: 3.26 273: 6.51 274: 10.64 275: 2.36 276: 8.34 277: 2.31 278: 9.15 279: 8.10 280: 8.66 281: 7.63 282: 11.16 283: 5.72 284: 10.73 285: 2.54 286: 2.27 287: 2.69 288: 1.97 289: 1.75 290: 2.57 291: 1.67 292: 1.69 293: 3.58 294: 3.37 295: 8.95 296: 6.80 297: 9.93 298: 6.17 299: 9.63 300: 2.14 301: 2.90 302: 10.97 303: 11.95 304: 11.24 305: 11.97 306: 12.13 307: 11.64 308: 11.69 309: 11.66 310: 11.56 311: 11.66 312: 11.62 313: 11.63 314: 11.71 315: 11.63 316: 13.28 317: 13.35 318: 13.19 319: 13.19 320: 13.21 321: 13.47 322: 1.80 323: 1.75 324: 1.73 325: 1.72 326: 1.93 327: 1.50 328: 1.59 329: 1.95 330: 1.51 331: 1.97 332: 1.50 333: 1.85 334: 1.63 335: 1.73 336: 1.72 337: 1.72 338: 1.73 339: 1.77 340: 1.79 341: 1.91 342: 1.52 343: 1.81 344: 1.81 345: 1.64 346: 1.51 347: 1.89 348: 1.74 349: 1.74 350: 1.76 351: 1.82 352: 1.82 353: 1.83 354: 1.82 355: 1.83 356: 1.84 357: 1.83 358: 1.86 359: 1.87 360: 1.85 361: 1.83 362: 1.83 363: 1.87 364: 1.83 365: 1.87 366: 1.84 367: 1.38 368: 1.84 369: 2.14 370: 1.84 371: 1.83 372: 1.83 IR intensities (km·mol⁻¹) 1: 5.18 2: 1.09 3: 8.59 4: 0.69 5: 2.20 6: 1.75 7: 4.18 8: 1.54 9: 4.05 10: 2.74 11: 0.20 12: 1.85 13: 1.74 14: 3.73 15: 9.33 16: 4.87 17: 1.95 18: 2.02 19: 7.07 20: 25.48 21: 9.34 22: 16.23 23: 17.08 24: 4.65 25: 26.37 26: 2.73 27: 18.70 28: 4.87 29: 39.36 30: 3.14 31: 9.32 32: 39.92 33: 2.59 34: 2.04 35: 3.01 36: 12.78 37: 5.46 38: 4.55 39: 1.92 40: 3.61 41: 1.32 42: 3.18 43: 1.10 44: 23.58 45: 0.07 46: 15.71 47: 31.64 48: 3.53 49: 6.36 50: 14.67 51: 1.05 52: 11.62 53: 17.74 54: 6.47 55: 8.33 56: 1.87 57: 3.70 58: 10.15 59: 7.65 60: 4.95 61: 16.14 62: 32.92 63: 9.77 64: 20.95 65: 1.97 66: 4.30 67: 6.49 68: 35.30 69: 6.07 70: 6.81 71: 1.98 72: 3.48 73: 3.81 74: 15.42 75: 0.60 76: 4.77 77: 15.30 78: 8.76 79: 19.65 80: 17.34 81: 11.57 82: 10.53 83: 4.87 84: 5.82 85: 16.24 86: 24.63 87: 7.09 88: 4.08 89: 5.33 90: 0.69 91: 3.90 92: 4.88 93: 4.47 94: 22.23 95: 7.54 96: 3.59 97: 8.88 98: 40.89 99:193.41 100: 15.66 101: 41.23 102: 37.62 103: 10.26 104: 20.13 105: 21.93 106: 12.03 107: 9.50 108: 3.18 109: 32.63 110: 26.08 111: 10.14 112: 10.05 113: 29.14 114: 44.88 115: 38.81 116: 16.76 117: 3.85 118: 17.93 119: 32.08 120: 11.46 121: 14.75 122: 9.21 123: 35.11 124: 25.64 125:375.82 126:295.29 127: 13.88 128: 69.64 129: 20.01 130: 14.00 131: 64.72 132: 50.32 133: 3.76 134: 3.45 135:131.70 136: 13.76 137: 31.65 138: 38.03 139: 2.57 140: 11.60 141: 22.61 142: 11.20 143: 4.29 144: 36.74 145:389.79 146: 40.34 147: 45.12 148: 20.95 149: 51.16 150: 15.51 151:140.32 152: 57.11 153: 60.74 154: 41.48 155: 24.47 156: 15.21 157: 21.27 158: 1.38 159: 27.01 160: 19.51 161:105.27 162: 60.45 163: 9.26 164: 7.59 165: 3.94 166: 0.86 167: 3.71 168: 1.16 169: 7.41 170: 16.42 171: 13.04 172: 14.73 173: 6.05 174: 15.26 175: 4.35 176: 2.54 177: 8.30 178: 1.33 179: 15.63 180: 17.21 181: 13.85 182: 15.99 183: 26.01 184: 51.32 185: 55.22 186: 61.36 187: 66.73 188: 30.40 189: 34.89 190: 6.47 191: 5.68 192: 25.10 193: 38.61 194: 52.26 195: 95.63 196: 34.24 197: 69.04 198: 20.72 199: 6.16 200: 31.34 201: 47.03 202: 2.34 203: 23.42 204: 18.00 205: 20.97 206: 13.42 207: 3.73 208: 48.66 209: 15.71 210:192.34 211:142.64 212:105.93 213: 58.39 214: 31.29 215: 72.19 216: 53.40 217: 62.19 218:119.48 219: 26.90 220: 20.09 221: 12.72 222: 2.66 223:317.47 224:117.58 225:137.31 226: 11.23 227:335.05 228:460.88 229: 14.68 230:362.88 231: 69.52 232: 18.63 233: 35.97 234: 0.05 235: 6.86 236: 93.06 237: 43.09 238:178.81 239: 50.65 240: 27.39 241: 11.63 242: 19.52 243: 64.52 244: 22.82 245: 8.49 246: 20.32 247: 78.27 248: 15.98 249: 74.83 250: 13.66 251:130.23 252: 41.16 253:246.30 254: 33.69 255: 64.46 256: 49.86 257: 26.01 258: 16.97 259: 43.74 260: 65.77 261: 3.37 262: 41.34 263: 28.69 264:101.82 265: 0.67 266: 33.03 267: 50.96 268: 2.04 269:164.38 270:158.94 271:565.84 272: 51.84 273: 76.24 274:462.50 275: 30.17 276:321.52 277: 9.95 278: 46.04 279:353.31 280:393.27 281: 36.25 282:206.47 283: 52.01 284:862.83 285: 66.14 286: 22.47 287: 9.05 288: 38.33 289: 72.86 290: 6.99 291: 24.03 292: 54.41 293:126.83 294: 87.53 295:217.09 296:168.15 297:336.18 298:282.23 299:246.93 300: 28.22 301: 36.61 302:188.11 303: 38.48 304:442.22 305:130.30 306: 73.09 307:277.00 308: 50.35 309: 4.70 310:254.48 311:743.82 312: 17.21 313:210.67 314:597.42 315:136.36 316:****** 317:789.26 318:452.57 319:355.46 320:627.27 321:865.66 322: 46.82 323: 33.45 324: 11.81 325:300.50 326: 32.07 327:180.14 328: 24.39 329: 12.65 330: 52.64 331: 2.41 332: 16.97 333: 13.42 334: 79.71 335: 0.59 336:104.40 337: 13.94 338: 2.74 339: 15.29 340: 22.17 341: 15.44 342:117.67 343: 19.24 344: 33.98 345:131.45 346: 26.39 347: 49.47 348: 65.70 349: 33.55 350: 1.95 351: 18.72 352: 14.53 353: 25.62 354: 8.09 355: 2.42 356: 43.29 357: 0.82 358: 16.29 359: 7.46 360: 20.17 361: 1.95 362: 5.15 363: 56.06 364: 2.27 365: 55.77 366: 11.42 367:206.16 368:139.93 369: 7.16 370:538.07 371:119.30 372: 15.96 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 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0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 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 14.708877558222088 ................................................... : SETUP : :.................................................: : # frequencies 366 : : # 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 14.71 -2.15994 ( 0.74%) -1.41901 ( 99.26%) -1.42451 2 10.32 -2.36971 ( 0.18%) -1.52392 ( 99.82%) -1.52545 3 12.63 -2.25033 ( 0.41%) -1.46422 ( 99.59%) -1.46740 4 16.99 -2.07441 ( 1.32%) -1.37623 ( 98.68%) -1.38542 5 21.02 -1.94856 ( 3.03%) -1.31326 ( 96.97%) -1.33250 6 23.45 -1.88370 ( 4.62%) -1.28080 ( 95.38%) -1.30864 7 26.31 -1.81567 ( 7.12%) -1.24674 ( 92.88%) -1.28726 8 28.57 -1.76696 ( 9.63%) -1.22236 ( 90.37%) -1.27481 9 29.72 -1.74366 ( 11.09%) -1.21068 ( 88.91%) -1.26981 10 36.17 -1.62743 ( 21.50%) -1.15245 ( 78.50%) -1.25458 11 37.96 -1.59891 ( 24.94%) -1.13815 ( 75.06%) -1.25306 12 39.86 -1.57011 ( 28.76%) -1.12371 ( 71.24%) -1.25211 13 43.44 -1.51928 ( 36.30%) -1.09821 ( 63.70%) -1.25104 14 47.79 -1.46301 ( 45.48%) -1.06996 ( 54.52%) -1.24873 15 49.99 -1.43646 ( 49.97%) -1.05662 ( 50.03%) -1.24644 16 56.08 -1.36872 ( 61.27%) -1.02257 ( 38.73%) -1.23466 17 57.06 -1.35852 ( 62.90%) -1.01744 ( 37.10%) -1.23199 18 63.17 -1.29867 ( 71.81%) -0.98730 ( 28.19%) -1.21089 19 65.66 -1.27587 ( 74.84%) -0.97581 ( 25.16%) -1.20038 20 68.47 -1.25127 ( 77.86%) -0.96340 ( 22.14%) -1.18754 21 70.16 -1.23700 ( 79.49%) -0.95620 ( 20.51%) -1.17941 22 73.75 -1.20771 ( 82.56%) -0.94141 ( 17.44%) -1.16126 23 77.36 -1.17971 ( 85.14%) -0.92726 ( 14.86%) -1.14220 24 77.67 -1.17735 ( 85.34%) -0.92606 ( 14.66%) -1.14052 25 82.60 -1.14138 ( 88.16%) -0.90785 ( 11.84%) -1.11374 26 85.57 -1.12068 ( 89.56%) -0.89736 ( 10.44%) -1.09737 27 87.28 -1.10916 ( 90.28%) -0.89151 ( 9.72%) -1.08800 28 91.33 -1.08271 ( 91.76%) -0.87809 ( 8.24%) -1.06584 29 99.70 -1.03164 ( 94.05%) -0.85210 ( 5.95%) -1.02096 30 102.53 -1.01540 ( 94.65%) -0.84381 ( 5.35%) -1.00621 31 107.29 -0.98908 ( 95.50%) -0.83037 ( 4.50%) -0.98193 32 112.96 -0.95926 ( 96.30%) -0.81511 ( 3.70%) -0.95393 33 117.19 -0.93804 ( 96.79%) -0.80422 ( 3.21%) -0.93375 34 121.52 -0.91711 ( 97.21%) -0.79346 ( 2.79%) -0.91366 35 122.06 -0.91458 ( 97.26%) -0.79216 ( 2.74%) -0.91123 36 124.80 -0.90180 ( 97.49%) -0.78558 ( 2.51%) -0.89888 37 127.85 -0.88793 ( 97.71%) -0.77843 ( 2.29%) -0.88543 38 131.21 -0.87306 ( 97.93%) -0.77075 ( 2.07%) -0.87095 39 142.06 -0.82765 ( 98.49%) -0.74721 ( 1.51%) -0.82644 40 148.65 -0.80186 ( 98.74%) -0.73377 ( 1.26%) -0.80100 41 150.65 -0.79427 ( 98.80%) -0.72981 ( 1.20%) -0.79350 42 155.48 -0.77639 ( 98.94%) -0.72046 ( 1.06%) -0.77580 43 158.66 -0.76497 ( 99.02%) -0.71447 ( 0.98%) -0.76448 44 163.05 -0.74959 ( 99.12%) -0.70639 ( 0.88%) -0.74921 45 167.91 -0.73309 ( 99.22%) -0.69769 ( 0.78%) -0.73281 46 172.12 -0.71920 ( 99.29%) -0.69035 ( 0.71%) -0.71900 47 177.50 -0.70202 ( 99.37%) -0.68123 ( 0.63%) -0.70189 48 179.91 -0.69451 ( 99.41%) -0.67724 ( 0.59%) -0.69441 49 181.52 -0.68955 ( 99.43%) -0.67460 ( 0.57%) -0.68946 50 183.12 -0.68466 ( 99.45%) -0.67199 ( 0.55%) -0.68459 51 192.74 -0.65633 ( 99.55%) -0.65683 ( 0.45%) -0.65634 52 196.07 -0.64688 ( 99.58%) -0.65174 ( 0.42%) -0.64690 53 209.98 -0.60936 ( 99.68%) -0.63144 ( 0.32%) -0.60943 54 216.02 -0.59398 ( 99.71%) -0.62305 ( 0.29%) -0.59406 55 219.15 -0.58620 ( 99.73%) -0.61879 ( 0.27%) -0.58629 56 223.11 -0.57654 ( 99.75%) -0.61348 ( 0.25%) -0.57663 57 231.27 -0.55726 ( 99.78%) -0.60284 ( 0.22%) -0.55736 58 237.96 -0.54205 ( 99.81%) -0.59438 ( 0.19%) -0.54215 59 249.34 -0.51737 ( 99.84%) -0.58055 ( 0.16%) -0.51747 60 260.27 -0.49491 ( 99.86%) -0.56783 ( 0.14%) -0.49501 61 265.87 -0.48387 ( 99.88%) -0.56154 ( 0.12%) -0.48397 62 271.95 -0.47221 ( 99.89%) -0.55484 ( 0.11%) -0.47230 63 283.83 -0.45034 ( 99.90%) -0.54217 ( 0.10%) -0.45043 64 295.13 -0.43063 ( 99.92%) -0.53060 ( 0.08%) -0.43071 65 297.12 -0.42728 ( 99.92%) -0.52862 ( 0.08%) -0.42736 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.135E+35 42392.347 247.500 270.675 ROT 0.189E+09 888.752 2.981 40.849 INT 0.255E+43 43281.099 250.481 311.524 TR 0.344E+29 1481.254 4.968 46.792 TOT 44762.3528 255.4487 358.3166 1499.1968 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.713333E-01 0.100995E+01 0.170248E+00 0.839701E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -210.115932411472 Eh :: ::.................................................:: :: total energy -210.955633640071 Eh :: :: zero point energy 0.938615668701 Eh :: :: G(RRHO) w/o ZPVE -0.098914440102 Eh :: :: G(RRHO) contrib. 0.839701228600 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -210.955633640071 Eh | | TOTAL ENTHALPY -209.945684621571 Eh | | TOTAL FREE ENERGY -210.115932411472 Eh | | GRADIENT NORM 0.000627834741 Eh/α | | HOMO-LUMO GAP 0.183264971381 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:28:30.283 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 20.688 sec * cpu-time: 0 d, 0 h, 15 min, 44.969 sec * ratio c/w: 11.711 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.542 sec * cpu-time: 0 d, 0 h, 0 min, 6.488 sec * ratio c/w: 11.975 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 26.699 sec * cpu-time: 0 d, 0 h, 5 min, 20.130 sec * ratio c/w: 11.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 52.692 sec * cpu-time: 0 d, 0 h, 10 min, 14.644 sec * ratio c/w: 11.665 speedup