----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:34.811 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 186 : : # electrons 311 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.8628239 -0.167863E+03 0.714E-05 0.92 0.0 T 2 -167.8628239 0.835314E-10 0.123E-04 0.92 73.0 T 3 -167.8628239 -0.165812E-09 0.247E-05 0.92 362.0 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7064487 -19.2234 ... ... ... ... 150 2.0000 -0.3995199 -10.8715 151 2.0000 -0.3972782 -10.8105 152 2.0000 -0.3969237 -10.8008 153 2.0000 -0.3901243 -10.6158 154 2.0000 -0.3881515 -10.5621 155 2.0000 -0.3740614 -10.1787 156 1.0000 -0.3282823 -8.9330 (HOMO) 157 -0.2946318 -8.0173 (LUMO) 158 -0.2380809 -6.4785 159 -0.2375973 -6.4654 160 -0.2371564 -6.4534 161 -0.2365952 -6.4381 ... ... ... 310 1.7530447 47.7028 ------------------------------------------------------------- HL-Gap 0.0336505 Eh 0.9157 eV Fermi-level -0.3313145 Eh -9.0155 eV SCC (total) 0 d, 0 h, 0 min, 0.200 sec SCC setup ... 0 min, 0.005 sec ( 2.471%) Dispersion ... 0 min, 0.005 sec ( 2.660%) classical contributions ... 0 min, 0.000 sec ( 0.235%) integral evaluation ... 0 min, 0.019 sec ( 9.305%) iterations ... 0 min, 0.061 sec ( 30.761%) molecular gradient ... 0 min, 0.107 sec ( 53.571%) printout ... 0 min, 0.002 sec ( 0.978%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.311212119289 Eh :: :: total w/o Gsasa/hb -165.254880993056 Eh :: :: gradient norm 0.081241172721 Eh/a0 :: :: HOMO-LUMO gap 0.915675396185 eV :: ::.................................................:: :: SCC energy -167.862823930777 Eh :: :: -> isotropic ES 0.117943993895 Eh :: :: -> anisotropic ES 0.016981360758 Eh :: :: -> anisotropic XC 0.107651544881 Eh :: :: -> dispersion -0.166188659789 Eh :: :: -> Gsolv -0.099846107909 Eh :: :: -> Gelec -0.043514981676 Eh :: :: -> Gsasa -0.060855006105 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.545186279109 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999997367663 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 375 : : ANC micro-cycles 20 : : degrees of freedom 369 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0011071146982032E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010030 0.010042 0.010102 0.010122 0.010181 0.010269 0.010373 0.010396 0.010409 0.010486 0.010583 Highest eigenvalues 1.931985 1.932411 1.932475 1.945343 1.945968 1.946610 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.8628239 -0.167863E+03 0.229E-05 0.92 0.0 T 2 -167.8628239 0.136140E-10 0.362E-05 0.92 246.9 T 3 -167.8628239 -0.254090E-10 0.961E-06 0.92 930.4 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.106 sec * total energy : -165.3112121 Eh change -0.6195933E-11 Eh gradient norm : 0.0812412 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3614260 α lambda -0.2016946E-01 maximum displ.: 0.0967052 α in ANC's #224, #84, #89, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.9995191 -0.168000E+03 0.150E-01 1.00 0.0 T 2 -167.9994231 0.959619E-04 0.145E-01 1.02 1.0 T 3 -167.9997169 -0.293726E-03 0.850E-02 1.01 1.0 T 4 -167.9996730 0.439147E-04 0.562E-02 1.00 1.0 T 5 -167.9997549 -0.819599E-04 0.144E-02 1.01 1.0 T 6 -167.9997580 -0.307228E-05 0.890E-03 1.01 1.0 T 7 -167.9997586 -0.615499E-06 0.520E-03 1.01 1.7 T 8 -167.9997590 -0.407943E-06 0.177E-03 1.01 5.1 T 9 -167.9997590 -0.316074E-07 0.109E-03 1.01 8.2 T 10 -167.9997591 -0.169312E-07 0.559E-04 1.01 16.0 T 11 -167.9997591 -0.277691E-08 0.201E-04 1.01 44.5 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.106 sec * total energy : -165.3247446 Eh change -0.1353250E-01 Eh gradient norm : 0.0297864 Eh/α predicted -0.1140325E-01 ( -15.73%) displ. norm : 0.3526466 α lambda -0.5216216E-02 maximum displ.: 0.0930354 α in ANC's #84, #45, #31, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.0627353 -0.168063E+03 0.810E-02 1.09 0.0 T 2 -168.0627086 0.267242E-04 0.684E-02 1.10 1.0 T 3 -168.0627869 -0.782359E-04 0.551E-02 1.09 1.0 T 4 -168.0627746 0.122201E-04 0.319E-02 1.09 1.0 T 5 -168.0628152 -0.406004E-04 0.586E-03 1.10 1.5 T 6 -168.0628169 -0.167671E-05 0.432E-03 1.09 2.1 T 7 -168.0628171 -0.148559E-06 0.235E-03 1.09 3.8 T 8 -168.0628171 -0.305978E-07 0.782E-04 1.10 11.4 T 9 -168.0628171 -0.136920E-07 0.571E-04 1.09 15.7 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.106 sec * total energy : -165.3279804 Eh change -0.3235748E-02 Eh gradient norm : 0.0085675 Eh/α predicted -0.2934714E-02 ( -9.30%) displ. norm : 0.3089653 α lambda -0.1303058E-02 maximum displ.: 0.0850543 α in ANC's #22, #26, #31, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.0713765 -0.168071E+03 0.526E-02 1.16 0.0 T 2 -168.0713646 0.119442E-04 0.643E-02 1.16 1.0 T 3 -168.0713904 -0.257996E-04 0.287E-02 1.16 1.0 T 4 -168.0713862 0.415971E-05 0.186E-02 1.16 1.0 T 5 -168.0713921 -0.582478E-05 0.611E-03 1.16 1.5 T 6 -168.0713924 -0.326549E-06 0.282E-03 1.16 3.2 T 7 -168.0713925 -0.127241E-06 0.130E-03 1.16 6.9 T 8 -168.0713926 -0.400355E-07 0.548E-04 1.16 16.3 T 9 -168.0713926 -0.474546E-08 0.353E-04 1.16 25.4 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.106 sec * total energy : -165.3289582 Eh change -0.9778704E-03 Eh gradient norm : 0.0057215 Eh/α predicted -0.7137318E-03 ( -27.01%) displ. norm : 0.4350376 α lambda -0.1099911E-02 maximum displ.: 0.1347956 α in ANC's #22, #26, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.0691974 -0.168069E+03 0.644E-02 1.23 0.0 T 2 -168.0691784 0.190164E-04 0.833E-02 1.22 1.0 T 3 -168.0692176 -0.391297E-04 0.320E-02 1.23 1.0 T 4 -168.0692173 0.286354E-06 0.235E-02 1.23 1.0 T 5 -168.0692191 -0.183865E-05 0.109E-02 1.23 1.0 T 6 -168.0692203 -0.115718E-05 0.172E-03 1.23 5.2 T 7 -168.0692203 -0.101394E-07 0.143E-03 1.23 6.3 T 8 -168.0692203 -0.352178E-07 0.596E-04 1.23 15.0 T 9 -168.0692203 0.133977E-08 0.281E-04 1.23 31.8 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.106 sec * total energy : -165.3297522 Eh change -0.7939644E-03 Eh gradient norm : 0.0063343 Eh/α predicted -0.6540407E-03 ( -17.62%) displ. norm : 0.4430104 α lambda -0.7347245E-03 maximum displ.: 0.1354185 α in ANC's #16, #22, #26, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.0651646 -0.168065E+03 0.609E-02 1.27 0.0 T 2 -168.0651479 0.166151E-04 0.794E-02 1.27 1.0 T 3 -168.0651830 -0.350524E-04 0.312E-02 1.28 1.0 T 4 -168.0651828 0.194198E-06 0.215E-02 1.27 1.0 T 5 -168.0651845 -0.167904E-05 0.110E-02 1.27 1.0 T 6 -168.0651854 -0.966794E-06 0.231E-03 1.27 3.9 T 7 -168.0651855 -0.816558E-07 0.125E-03 1.27 7.1 T 8 -168.0651856 -0.235498E-07 0.553E-04 1.27 16.2 T 9 -168.0651856 0.230378E-08 0.333E-04 1.27 26.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.106 sec * total energy : -165.3302878 Eh change -0.5356274E-03 Eh gradient norm : 0.0062731 Eh/α predicted -0.4394614E-03 ( -17.95%) displ. norm : 0.5001866 α lambda -0.7071928E-03 maximum displ.: 0.1741018 α in ANC's #16, #9, #22, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.0620108 -0.168062E+03 0.614E-02 1.31 0.0 T 2 -168.0619922 0.185727E-04 0.785E-02 1.31 1.0 T 3 -168.0620308 -0.386237E-04 0.309E-02 1.31 1.0 T 4 -168.0620286 0.225553E-05 0.233E-02 1.31 1.0 T 5 -168.0620320 -0.339586E-05 0.113E-02 1.31 1.0 T 6 -168.0620328 -0.794077E-06 0.280E-03 1.31 3.2 T 7 -168.0620329 -0.147124E-06 0.153E-03 1.31 5.9 T 8 -168.0620330 -0.276448E-07 0.566E-04 1.31 15.8 T 9 -168.0620329 0.519145E-08 0.390E-04 1.31 22.9 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.106 sec * total energy : -165.3307758 Eh change -0.4879982E-03 Eh gradient norm : 0.0072253 Eh/α predicted -0.4420629E-03 ( -9.41%) displ. norm : 0.4584191 α lambda -0.6186272E-03 maximum displ.: 0.1687500 α in ANC's #16, #9, #6, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.0635707 -0.168064E+03 0.486E-02 1.32 0.0 T 2 -168.0635642 0.643782E-05 0.549E-02 1.32 1.0 T 3 -168.0635828 -0.185549E-04 0.298E-02 1.32 1.0 T 4 -168.0635789 0.388172E-05 0.159E-02 1.32 1.0 T 5 -168.0635846 -0.565420E-05 0.856E-03 1.32 1.0 T 6 -168.0635850 -0.474274E-06 0.264E-03 1.32 3.4 T 7 -168.0635852 -0.142314E-06 0.940E-04 1.32 9.5 T 8 -168.0635852 -0.979080E-08 0.476E-04 1.32 18.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.106 sec * total energy : -165.3312370 Eh change -0.4611696E-03 Eh gradient norm : 0.0045339 Eh/α predicted -0.3743208E-03 ( -18.83%) displ. norm : 0.4647665 α lambda -0.5366718E-03 maximum displ.: 0.1693846 α in ANC's #16, #9, #6, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.0680803 -0.168068E+03 0.426E-02 1.33 0.0 T 2 -168.0680798 0.505585E-06 0.406E-02 1.33 1.0 T 3 -168.0680861 -0.629389E-05 0.294E-02 1.33 1.0 T 4 -168.0680865 -0.385840E-06 0.130E-02 1.33 1.0 T 5 -168.0680887 -0.226052E-05 0.765E-03 1.33 1.2 T 6 -168.0680891 -0.350248E-06 0.150E-03 1.33 6.0 T 7 -168.0680891 -0.286482E-07 0.884E-04 1.33 10.1 T 8 -168.0680891 -0.100061E-07 0.514E-04 1.33 17.4 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.106 sec * total energy : -165.3316654 Eh change -0.4283701E-03 Eh gradient norm : 0.0045717 Eh/α predicted -0.3262996E-03 ( -23.83%) displ. norm : 0.5314802 α lambda -0.5118984E-03 maximum displ.: 0.2037966 α in ANC's #9, #16, #6, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.0720859 -0.168072E+03 0.435E-02 1.35 0.0 T 2 -168.0720861 -0.243742E-06 0.360E-02 1.35 1.0 T 3 -168.0720875 -0.134970E-05 0.319E-02 1.35 1.0 T 4 -168.0720904 -0.297692E-05 0.106E-02 1.35 1.0 T 5 -168.0720918 -0.138422E-05 0.638E-03 1.35 1.4 T 6 -168.0720921 -0.235716E-06 0.111E-03 1.35 8.1 T 7 -168.0720921 -0.110400E-07 0.906E-04 1.35 9.9 T 8 -168.0720921 -0.276481E-08 0.533E-04 1.35 16.8 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.106 sec * total energy : -165.3320755 Eh change -0.4100851E-03 Eh gradient norm : 0.0045415 Eh/α predicted -0.3282483E-03 ( -19.96%) displ. norm : 0.5537738 α lambda -0.4442556E-03 maximum displ.: 0.2240610 α in ANC's #9, #6, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.0738593 -0.168074E+03 0.428E-02 1.39 0.0 T 2 -168.0738590 0.344760E-06 0.350E-02 1.39 1.0 T 3 -168.0738598 -0.807555E-06 0.310E-02 1.39 1.0 T 4 -168.0738625 -0.273485E-05 0.946E-03 1.39 1.0 T 5 -168.0738636 -0.110070E-05 0.387E-03 1.39 2.3 T 6 -168.0738637 -0.119192E-06 0.796E-04 1.39 11.2 T 7 -168.0738637 -0.610359E-08 0.838E-04 1.39 10.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -165.3324390 Eh change -0.3635114E-03 Eh gradient norm : 0.0038847 Eh/α predicted -0.2902478E-03 ( -20.15%) displ. norm : 0.5513435 α lambda -0.3919179E-03 maximum displ.: 0.2331433 α in ANC's #9, #6, #1, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.0741144 -0.168074E+03 0.423E-02 1.43 0.0 T 2 -168.0741120 0.236035E-05 0.420E-02 1.43 1.0 T 3 -168.0741162 -0.416193E-05 0.275E-02 1.43 1.0 T 4 -168.0741171 -0.939318E-06 0.961E-03 1.43 1.0 T 5 -168.0741181 -0.100561E-05 0.342E-03 1.43 2.6 T 6 -168.0741182 -0.114991E-06 0.889E-04 1.43 10.1 T 7 -168.0741182 -0.197355E-08 0.107E-03 1.43 8.3 T 8 -168.0741183 -0.679313E-08 0.368E-04 1.43 24.3 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.106 sec * total energy : -165.3327570 Eh change -0.3180360E-03 Eh gradient norm : 0.0034175 Eh/α predicted -0.2555276E-03 ( -19.65%) displ. norm : 0.5231572 α lambda -0.3281758E-03 maximum displ.: 0.2262568 α in ANC's #9, #6, #1, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.0733384 -0.168073E+03 0.414E-02 1.47 0.0 T 2 -168.0733341 0.428151E-05 0.489E-02 1.47 1.0 T 3 -168.0733412 -0.704638E-05 0.231E-02 1.47 1.0 T 4 -168.0733413 -0.955725E-07 0.970E-03 1.47 1.0 T 5 -168.0733422 -0.959730E-06 0.372E-03 1.47 2.4 T 6 -168.0733424 -0.125732E-06 0.875E-04 1.47 10.2 T 7 -168.0733424 -0.376372E-08 0.915E-04 1.47 9.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -165.3330261 Eh change -0.2691177E-03 Eh gradient norm : 0.0033148 Eh/α predicted -0.2090037E-03 ( -22.34%) displ. norm : 0.5097783 α lambda -0.2907306E-03 maximum displ.: 0.2276539 α in ANC's #6, #9, #1, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.0728376 -0.168073E+03 0.428E-02 1.51 0.0 T 2 -168.0728303 0.726184E-05 0.571E-02 1.51 1.0 T 3 -168.0728415 -0.111653E-04 0.211E-02 1.51 1.0 T 4 -168.0728410 0.459928E-06 0.105E-02 1.51 1.0 T 5 -168.0728423 -0.123645E-05 0.357E-03 1.51 2.5 T 6 -168.0728424 -0.130244E-06 0.104E-03 1.51 8.6 T 7 -168.0728424 -0.123088E-07 0.886E-04 1.51 10.1 T 8 -168.0728424 -0.651889E-08 0.290E-04 1.51 30.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.106 sec * total energy : -165.3332645 Eh change -0.2383902E-03 Eh gradient norm : 0.0031829 Eh/α predicted -0.1831558E-03 ( -23.17%) displ. norm : 0.5036297 α lambda -0.2656498E-03 maximum displ.: 0.2348686 α in ANC's #6, #9, #1, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.0725814 -0.168073E+03 0.452E-02 1.54 0.0 T 2 -168.0725729 0.851022E-05 0.617E-02 1.55 1.0 T 3 -168.0725858 -0.128828E-04 0.216E-02 1.55 1.0 T 4 -168.0725851 0.730449E-06 0.124E-02 1.55 1.0 T 5 -168.0725866 -0.149431E-05 0.379E-03 1.55 2.4 T 6 -168.0725867 -0.166687E-06 0.128E-03 1.55 7.0 T 7 -168.0725868 -0.197195E-07 0.102E-03 1.55 8.8 T 8 -168.0725868 -0.803956E-08 0.273E-04 1.55 32.8 T 9 -168.0725868 0.519947E-09 0.214E-04 1.55 41.8 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.106 sec * total energy : -165.3334828 Eh change -0.2182575E-03 Eh gradient norm : 0.0031888 Eh/α predicted -0.1665158E-03 ( -23.71%) displ. norm : 0.4997146 α lambda -0.2527190E-03 maximum displ.: 0.2388483 α in ANC's #6, #1, #9, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.0732805 -0.168073E+03 0.493E-02 1.57 0.0 T 2 -168.0732705 0.994263E-05 0.634E-02 1.58 1.0 T 3 -168.0732848 -0.142444E-04 0.250E-02 1.57 1.0 T 4 -168.0732841 0.696712E-06 0.156E-02 1.58 1.0 T 5 -168.0732859 -0.179076E-05 0.338E-03 1.58 2.6 T 6 -168.0732860 -0.184873E-06 0.132E-03 1.58 6.8 T 7 -168.0732861 -0.571535E-08 0.103E-03 1.58 8.7 T 8 -168.0732861 -0.973901E-08 0.277E-04 1.58 32.3 T 9 -168.0732861 -0.965485E-10 0.224E-04 1.58 39.9 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.106 sec * total energy : -165.3336907 Eh change -0.2079757E-03 Eh gradient norm : 0.0032572 Eh/α predicted -0.1579164E-03 ( -24.07%) displ. norm : 0.5070429 α lambda -0.2497689E-03 maximum displ.: 0.2450721 α in ANC's #6, #1, #9, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.0733954 -0.168073E+03 0.534E-02 1.60 0.0 T 2 -168.0733873 0.806689E-05 0.622E-02 1.61 1.0 T 3 -168.0733987 -0.114311E-04 0.300E-02 1.60 1.0 T 4 -168.0733986 0.131765E-06 0.140E-02 1.60 1.0 T 5 -168.0734004 -0.183635E-05 0.371E-03 1.60 2.4 T 6 -168.0734007 -0.242840E-06 0.106E-03 1.60 8.4 T 7 -168.0734007 -0.201817E-08 0.101E-03 1.60 8.9 T 8 -168.0734007 -0.782418E-08 0.330E-04 1.60 27.1 T 9 -168.0734007 -0.378549E-09 0.230E-04 1.60 38.9 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.106 sec * total energy : -165.3338930 Eh change -0.2023098E-03 Eh gradient norm : 0.0038855 Eh/α predicted -0.1569919E-03 ( -22.40%) displ. norm : 0.4981564 α lambda -0.2393097E-03 maximum displ.: 0.2388755 α in ANC's #6, #1, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.0744449 -0.168074E+03 0.568E-02 1.62 0.0 T 2 -168.0744379 0.703104E-05 0.558E-02 1.63 1.0 T 3 -168.0744456 -0.773075E-05 0.368E-02 1.62 1.0 T 4 -168.0744479 -0.229740E-05 0.144E-02 1.62 1.0 T 5 -168.0744496 -0.170829E-05 0.235E-03 1.62 3.8 T 6 -168.0744497 -0.114230E-06 0.123E-03 1.62 7.3 T 7 -168.0744497 -0.232515E-08 0.908E-04 1.62 9.8 T 8 -168.0744497 -0.620645E-08 0.310E-04 1.62 28.8 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.106 sec * total energy : -165.3340817 Eh change -0.1886005E-03 Eh gradient norm : 0.0032096 Eh/α predicted -0.1493536E-03 ( -20.81%) displ. norm : 0.4797428 α lambda -0.2171821E-03 maximum displ.: 0.2303087 α in ANC's #6, #1, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.0740549 -0.168074E+03 0.554E-02 1.64 0.0 T 2 -168.0740520 0.297811E-05 0.491E-02 1.65 1.0 T 3 -168.0740543 -0.230595E-05 0.399E-02 1.64 1.0 T 4 -168.0740573 -0.302660E-05 0.932E-03 1.64 1.0 T 5 -168.0740585 -0.126255E-05 0.426E-03 1.64 2.1 T 6 -168.0740587 -0.138505E-06 0.849E-04 1.64 10.5 T 7 -168.0740587 -0.356482E-08 0.722E-04 1.64 12.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -165.3342465 Eh change -0.1648346E-03 Eh gradient norm : 0.0037279 Eh/α predicted -0.1335883E-03 ( -18.96%) displ. norm : 0.4298618 α lambda -0.1839376E-03 maximum displ.: 0.2035628 α in ANC's #6, #1, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.0745297 -0.168075E+03 0.506E-02 1.66 0.0 T 2 -168.0745284 0.127515E-05 0.381E-02 1.66 1.0 T 3 -168.0745235 0.495301E-05 0.434E-02 1.65 1.0 T 4 -168.0745322 -0.869474E-05 0.757E-03 1.66 1.2 T 5 -168.0745331 -0.911914E-06 0.409E-03 1.66 2.2 T 6 -168.0745332 -0.120750E-06 0.779E-04 1.66 11.5 T 7 -168.0745332 -0.534678E-08 0.644E-04 1.66 13.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -165.3343903 Eh change -0.1438105E-03 Eh gradient norm : 0.0028532 Eh/α predicted -0.1089657E-03 ( -24.23%) displ. norm : 0.4402647 α lambda -0.1824554E-03 maximum displ.: 0.2097235 α in ANC's #6, #1, #8, ... * RMSD in coord.: 0.6510975 α energy gain -0.2317818E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0010668398474462E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010034 0.010040 0.010121 0.010143 0.010206 0.010272 0.010419 0.010436 0.010506 0.010545 0.010663 Highest eigenvalues 2.013988 2.020807 2.022528 2.026342 2.031491 2.031695 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.0741197 -0.168074E+03 0.472E-02 1.68 0.0 T 2 -168.0741195 0.254687E-06 0.357E-02 1.68 1.0 T 3 -168.0741175 0.194116E-05 0.370E-02 1.68 1.0 T 4 -168.0741225 -0.491164E-05 0.681E-03 1.68 1.3 T 5 -168.0741231 -0.605130E-06 0.399E-03 1.68 2.2 T 6 -168.0741232 -0.117867E-06 0.798E-04 1.68 11.2 T 7 -168.0741232 -0.386555E-08 0.551E-04 1.68 16.2 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -165.3345377 Eh change -0.1473632E-03 Eh gradient norm : 0.0033702 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0610893 α lambda -0.6105522E-04 maximum displ.: 0.0180868 α in ANC's #10, #24, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.0749177 -0.168075E+03 0.778E-03 1.68 0.0 T 2 -168.0749175 0.121721E-06 0.756E-03 1.68 1.2 T 3 -168.0749177 -0.196554E-06 0.471E-03 1.68 1.9 T 4 -168.0749177 0.204543E-08 0.253E-03 1.68 3.5 T 5 -168.0749178 -0.694037E-07 0.303E-04 1.68 29.5 T 6 -168.0749178 -0.248855E-08 0.198E-04 1.68 45.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3345921 Eh change -0.5448546E-04 Eh gradient norm : 0.0017253 Eh/α predicted -0.3132889E-04 ( -42.50%) displ. norm : 0.3692190 α lambda -0.1807653E-03 maximum displ.: 0.1208227 α in ANC's #10, #1, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.0758904 -0.168076E+03 0.432E-02 1.70 0.0 T 2 -168.0758866 0.379473E-05 0.425E-02 1.70 1.0 T 3 -168.0758928 -0.615767E-05 0.243E-02 1.70 1.0 T 4 -168.0758931 -0.289641E-06 0.101E-02 1.70 1.0 T 5 -168.0758943 -0.118271E-05 0.165E-03 1.70 5.4 T 6 -168.0758944 -0.719743E-07 0.112E-03 1.70 8.0 T 7 -168.0758944 -0.508862E-08 0.676E-04 1.70 13.2 T 8 -168.0758944 -0.169703E-08 0.248E-04 1.70 36.1 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.106 sec * total energy : -165.3347196 Eh change -0.1274127E-03 Eh gradient norm : 0.0045568 Eh/α predicted -0.9585979E-04 ( -24.76%) displ. norm : 0.0703216 α lambda -0.4470995E-04 maximum displ.: 0.0276086 α in ANC's #10, #1, #6, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.0756284 -0.168076E+03 0.870E-03 1.70 0.0 T 2 -168.0756281 0.301722E-06 0.116E-02 1.70 1.0 T 3 -168.0756285 -0.494754E-06 0.378E-03 1.70 2.4 T 4 -168.0756285 0.288500E-07 0.226E-03 1.70 4.0 T 5 -168.0756286 -0.431728E-07 0.615E-04 1.70 14.5 T 6 -168.0756286 -0.462236E-08 0.182E-04 1.70 49.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3347602 Eh change -0.4067778E-04 Eh gradient norm : 0.0033545 Eh/α predicted -0.2246598E-04 ( -44.77%) displ. norm : 0.3131618 α lambda -0.1727354E-03 maximum displ.: 0.1218332 α in ANC's #10, #1, #6, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.0745909 -0.168075E+03 0.339E-02 1.70 0.0 T 2 -168.0745879 0.290760E-05 0.366E-02 1.70 1.0 T 3 -168.0745924 -0.448075E-05 0.180E-02 1.70 1.0 T 4 -168.0745926 -0.164173E-06 0.781E-03 1.70 1.1 T 5 -168.0745931 -0.468716E-06 0.131E-03 1.70 6.8 T 6 -168.0745931 -0.299200E-07 0.470E-04 1.70 19.0 T 7 -168.0745931 -0.919243E-09 0.585E-04 1.70 15.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.106 sec * total energy : -165.3348746 Eh change -0.1144152E-03 Eh gradient norm : 0.0024689 Eh/α predicted -0.9483798E-04 ( -17.11%) displ. norm : 0.2510348 α lambda -0.7026506E-04 maximum displ.: 0.0992746 α in ANC's #10, #1, #6, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.0741195 -0.168074E+03 0.234E-02 1.69 0.0 T 2 -168.0741182 0.129709E-05 0.240E-02 1.69 1.0 T 3 -168.0741200 -0.175005E-05 0.135E-02 1.69 1.0 T 4 -168.0741202 -0.189573E-06 0.475E-03 1.69 1.9 T 5 -168.0741204 -0.245376E-06 0.123E-03 1.69 7.2 T 6 -168.0741204 -0.217249E-07 0.368E-04 1.69 24.3 T 7 -168.0741204 -0.158394E-09 0.326E-04 1.69 27.4 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -165.3349286 Eh change -0.5395440E-04 Eh gradient norm : 0.0033726 Eh/α predicted -0.3735397E-04 ( -30.77%) displ. norm : 0.2948115 α lambda -0.7921031E-04 maximum displ.: 0.1197503 α in ANC's #1, #10, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.0741652 -0.168074E+03 0.241E-02 1.69 0.0 T 2 -168.0741647 0.506139E-06 0.182E-02 1.69 1.0 T 3 -168.0741638 0.912998E-06 0.194E-02 1.69 1.0 T 4 -168.0741655 -0.177444E-05 0.439E-03 1.69 2.0 T 5 -168.0741657 -0.165717E-06 0.633E-04 1.69 14.1 T 6 -168.0741657 -0.110323E-07 0.383E-04 1.69 23.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3349959 Eh change -0.6732756E-04 Eh gradient norm : 0.0030825 Eh/α predicted -0.4304855E-04 ( -36.06%) displ. norm : 0.4149293 α lambda -0.1162586E-03 maximum displ.: 0.1735556 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.0745248 -0.168075E+03 0.325E-02 1.68 0.0 T 2 -168.0745246 0.248320E-06 0.229E-02 1.68 1.0 T 3 -168.0745217 0.289565E-05 0.281E-02 1.68 1.0 T 4 -168.0745256 -0.390690E-05 0.378E-03 1.68 2.4 T 5 -168.0745258 -0.233801E-06 0.176E-03 1.68 5.1 T 6 -168.0745259 -0.176425E-07 0.423E-04 1.68 21.1 T 7 -168.0745259 0.213697E-08 0.382E-04 1.68 23.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -165.3350907 Eh change -0.9481524E-04 Eh gradient norm : 0.0020985 Eh/α predicted -0.6813751E-04 ( -28.14%) displ. norm : 0.4745031 α lambda -0.1147840E-03 maximum displ.: 0.2036689 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.0744238 -0.168074E+03 0.372E-02 1.68 0.0 T 2 -168.0744239 -0.983185E-07 0.258E-02 1.68 1.0 T 3 -168.0744213 0.256197E-05 0.309E-02 1.68 1.0 T 4 -168.0744248 -0.348452E-05 0.328E-03 1.68 2.7 T 5 -168.0744251 -0.288093E-06 0.212E-03 1.68 4.2 T 6 -168.0744251 -0.303795E-07 0.489E-04 1.68 18.3 T 7 -168.0744251 0.583071E-09 0.474E-04 1.68 18.9 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -165.3351841 Eh change -0.9337057E-04 Eh gradient norm : 0.0022276 Eh/α predicted -0.7031512E-04 ( -24.69%) displ. norm : 0.4756824 α lambda -0.1089913E-03 maximum displ.: 0.2097488 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.0745439 -0.168075E+03 0.398E-02 1.68 0.0 T 2 -168.0745436 0.311242E-06 0.292E-02 1.68 1.0 T 3 -168.0745422 0.136861E-05 0.306E-02 1.68 1.0 T 4 -168.0745450 -0.278246E-05 0.613E-03 1.68 1.5 T 5 -168.0745453 -0.333335E-06 0.166E-03 1.68 5.4 T 6 -168.0745454 -0.325527E-07 0.621E-04 1.68 14.4 T 7 -168.0745454 -0.199975E-09 0.558E-04 1.68 16.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -165.3352753 Eh change -0.9117832E-04 Eh gradient norm : 0.0030272 Eh/α predicted -0.6683093E-04 ( -26.70%) displ. norm : 0.4938895 α lambda -0.1201917E-03 maximum displ.: 0.2224783 α in ANC's #1, #6, #10, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.0747254 -0.168075E+03 0.462E-02 1.68 0.0 T 2 -168.0747242 0.121129E-05 0.358E-02 1.68 1.0 T 3 -168.0747234 0.873328E-06 0.347E-02 1.68 1.0 T 4 -168.0747266 -0.322828E-05 0.105E-02 1.68 1.0 T 5 -168.0747272 -0.617481E-06 0.113E-03 1.68 7.9 T 6 -168.0747272 -0.340891E-07 0.753E-04 1.68 11.9 T 7 -168.0747272 0.331056E-09 0.561E-04 1.68 16.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.106 sec * total energy : -165.3353749 Eh change -0.9965307E-04 Eh gradient norm : 0.0028629 Eh/α predicted -0.7475514E-04 ( -24.98%) displ. norm : 0.4916725 α lambda -0.1214357E-03 maximum displ.: 0.2259056 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.0748032 -0.168075E+03 0.522E-02 1.68 0.0 T 2 -168.0748012 0.202154E-05 0.407E-02 1.69 1.0 T 3 -168.0747999 0.128549E-05 0.400E-02 1.68 1.0 T 4 -168.0748043 -0.443536E-05 0.137E-02 1.68 1.0 T 5 -168.0748053 -0.961023E-06 0.100E-03 1.68 8.9 T 6 -168.0748053 -0.293438E-07 0.865E-04 1.68 10.3 T 7 -168.0748053 -0.504019E-08 0.519E-04 1.68 17.2 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.106 sec * total energy : -165.3354717 Eh change -0.9677109E-04 Eh gradient norm : 0.0021130 Eh/α predicted -0.7539828E-04 ( -22.09%) displ. norm : 0.4460265 α lambda -0.9381640E-04 maximum displ.: 0.2108633 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.0742766 -0.168074E+03 0.499E-02 1.69 0.0 T 2 -168.0742751 0.157764E-05 0.381E-02 1.69 1.0 T 3 -168.0742725 0.252617E-05 0.414E-02 1.69 1.0 T 4 -168.0742776 -0.503996E-05 0.108E-02 1.69 1.0 T 5 -168.0742783 -0.748439E-06 0.121E-03 1.69 7.4 T 6 -168.0742784 -0.336196E-07 0.803E-04 1.69 11.1 T 7 -168.0742784 -0.604672E-08 0.533E-04 1.69 16.8 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.106 sec * total energy : -165.3355433 Eh change -0.7157878E-04 Eh gradient norm : 0.0017609 Eh/α predicted -0.5624034E-04 ( -21.43%) displ. norm : 0.5013705 α lambda -0.5890509E-04 maximum displ.: 0.2471025 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.0741883 -0.168074E+03 0.571E-02 1.69 0.0 T 2 -168.0741864 0.182224E-05 0.438E-02 1.69 1.0 T 3 -168.0741831 0.334757E-05 0.483E-02 1.69 1.0 T 4 -168.0741897 -0.657414E-05 0.950E-03 1.69 1.0 T 5 -168.0741904 -0.729079E-06 0.226E-03 1.69 4.0 T 6 -168.0741905 -0.656160E-07 0.854E-04 1.69 10.5 T 7 -168.0741905 -0.643774E-08 0.572E-04 1.69 15.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -165.3356010 Eh change -0.5767294E-04 Eh gradient norm : 0.0022383 Eh/α predicted -0.3274523E-04 ( -43.22%) displ. norm : 0.1483573 α lambda -0.2931293E-04 maximum displ.: 0.0796761 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.0746369 -0.168075E+03 0.154E-02 1.69 0.0 T 2 -168.0746366 0.302175E-06 0.139E-02 1.69 1.0 T 3 -168.0746368 -0.241233E-06 0.106E-02 1.69 1.0 T 4 -168.0746371 -0.216431E-06 0.353E-03 1.69 2.5 T 5 -168.0746371 -0.769170E-07 0.631E-04 1.69 14.2 T 6 -168.0746371 -0.447318E-08 0.328E-04 1.69 27.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3356265 Eh change -0.2557630E-04 Eh gradient norm : 0.0019568 Eh/α predicted -0.1498073E-04 ( -41.43%) displ. norm : 0.3483288 α lambda -0.5470290E-04 maximum displ.: 0.1928732 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.0766547 -0.168077E+03 0.375E-02 1.70 0.0 T 2 -168.0766515 0.317951E-05 0.382E-02 1.70 1.0 T 3 -168.0766553 -0.381081E-05 0.225E-02 1.70 1.0 T 4 -168.0766560 -0.632956E-06 0.994E-03 1.70 1.0 T 5 -168.0766565 -0.572112E-06 0.116E-03 1.70 7.7 T 6 -168.0766566 -0.119107E-07 0.104E-03 1.70 8.6 T 7 -168.0766566 -0.876216E-08 0.330E-04 1.70 27.1 T 8 -168.0766566 -0.385398E-09 0.174E-04 1.70 51.4 T SCC iter. ... 0 min, 0.141 sec gradient ... 0 min, 0.106 sec * total energy : -165.3356765 Eh change -0.4997979E-04 Eh gradient norm : 0.0015069 Eh/α predicted -0.2882684E-04 ( -42.32%) displ. norm : 0.2158469 α lambda -0.2223152E-04 maximum displ.: 0.1207432 α in ANC's #1, #6, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.0744056 -0.168074E+03 0.213E-02 1.71 0.0 T 2 -168.0744048 0.763463E-06 0.199E-02 1.71 1.0 T 3 -168.0744055 -0.685448E-06 0.145E-02 1.71 1.0 T 4 -168.0744060 -0.490241E-06 0.384E-03 1.71 2.3 T 5 -168.0744062 -0.150806E-06 0.752E-04 1.71 11.9 T 6 -168.0744062 -0.857867E-08 0.428E-04 1.71 20.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3357025 Eh change -0.2601532E-04 Eh gradient norm : 0.0014838 Eh/α predicted -0.1135085E-04 ( -56.37%) displ. norm : 0.3062866 α lambda -0.4300960E-04 maximum displ.: 0.1740002 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.0750191 -0.168075E+03 0.315E-02 1.72 0.0 T 2 -168.0750163 0.282639E-05 0.338E-02 1.72 1.0 T 3 -168.0750201 -0.381727E-05 0.192E-02 1.72 1.0 T 4 -168.0750204 -0.335789E-06 0.615E-03 1.72 1.5 T 5 -168.0750211 -0.664128E-06 0.165E-03 1.72 5.4 T 6 -168.0750211 -0.347347E-07 0.757E-04 1.72 11.8 T 7 -168.0750211 -0.167249E-07 0.603E-04 1.72 14.8 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -165.3357550 Eh change -0.5249325E-04 Eh gradient norm : 0.0015049 Eh/α predicted -0.2240334E-04 ( -57.32%) displ. norm : 0.5104664 α lambda -0.6113330E-04 maximum displ.: 0.2874243 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.0740490 -0.168074E+03 0.527E-02 1.74 0.0 T 2 -168.0740409 0.809337E-05 0.593E-02 1.75 1.0 T 3 -168.0740529 -0.119523E-04 0.310E-02 1.74 1.0 T 4 -168.0740516 0.128804E-05 0.125E-02 1.75 1.0 T 5 -168.0740550 -0.334684E-05 0.305E-03 1.75 2.9 T 6 -168.0740551 -0.147248E-06 0.130E-03 1.75 6.9 T 7 -168.0740551 -0.371901E-07 0.929E-04 1.75 9.6 T 8 -168.0740552 -0.990610E-08 0.413E-04 1.75 21.7 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.106 sec * total energy : -165.3358175 Eh change -0.6244886E-04 Eh gradient norm : 0.0025842 Eh/α predicted -0.3410883E-04 ( -45.38%) displ. norm : 0.3117518 α lambda -0.5727309E-04 maximum displ.: 0.1739302 α in ANC's #1, #3, #20, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.0743512 -0.168074E+03 0.312E-02 1.76 0.0 T 2 -168.0743484 0.285465E-05 0.326E-02 1.76 1.0 T 3 -168.0743527 -0.429945E-05 0.193E-02 1.76 1.0 T 4 -168.0743528 -0.103237E-06 0.110E-02 1.76 1.0 T 5 -168.0743539 -0.110805E-05 0.157E-03 1.76 5.7 T 6 -168.0743539 -0.389147E-07 0.112E-03 1.76 8.0 T 7 -168.0743539 -0.100284E-07 0.585E-04 1.76 15.3 T 8 -168.0743539 -0.166358E-08 0.224E-04 1.76 39.9 T SCC iter. ... 0 min, 0.139 sec gradient ... 0 min, 0.106 sec * total energy : -165.3358505 Eh change -0.3299519E-04 Eh gradient norm : 0.0023151 Eh/α predicted -0.3142227E-04 ( -4.77%) displ. norm : 0.2490450 α lambda -0.3441164E-04 maximum displ.: 0.1411521 α in ANC's #1, #3, #9, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.0748369 -0.168075E+03 0.238E-02 1.77 0.0 T 2 -168.0748354 0.153027E-05 0.268E-02 1.77 1.0 T 3 -168.0748377 -0.232772E-05 0.142E-02 1.77 1.0 T 4 -168.0748373 0.415185E-06 0.622E-03 1.77 1.4 T 5 -168.0748381 -0.809522E-06 0.156E-03 1.77 5.7 T 6 -168.0748381 -0.256855E-07 0.587E-04 1.77 15.2 T 7 -168.0748381 -0.402989E-08 0.378E-04 1.77 23.6 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.106 sec * total energy : -165.3358780 Eh change -0.2747873E-04 Eh gradient norm : 0.0012945 Eh/α predicted -0.1827829E-04 ( -33.48%) displ. norm : 0.4354477 α lambda -0.4295760E-04 maximum displ.: 0.2479267 α in ANC's #1, #9, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.0756835 -0.168076E+03 0.402E-02 1.79 0.0 T 2 -168.0756787 0.481435E-05 0.475E-02 1.79 1.0 T 3 -168.0756869 -0.817388E-05 0.228E-02 1.79 1.0 T 4 -168.0756848 0.206327E-05 0.116E-02 1.79 1.0 T 5 -168.0756877 -0.290242E-05 0.367E-03 1.79 2.4 T 6 -168.0756878 -0.127530E-06 0.886E-04 1.79 10.1 T 7 -168.0756878 -0.591533E-08 0.565E-04 1.79 15.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.106 sec * total energy : -165.3359172 Eh change -0.3919657E-04 Eh gradient norm : 0.0022380 Eh/α predicted -0.2329108E-04 ( -40.58%) displ. norm : 0.1673657 α lambda -0.3066241E-04 maximum displ.: 0.0935972 α in ANC's #1, #9, #2, ... * RMSD in coord.: 0.5671076 α energy gain -0.1526860E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0177045055985356E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010188 0.010201 0.010211 0.010293 0.010361 0.010432 0.010451 0.010601 0.010613 0.010733 0.010812 Highest eigenvalues 2.014909 2.022469 2.022931 2.027333 2.032113 2.032394 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.0768158 -0.168077E+03 0.134E-02 1.79 0.0 T 2 -168.0768159 -0.132610E-06 0.102E-02 1.79 1.0 T 3 -168.0768158 0.187974E-06 0.119E-02 1.79 1.0 T 4 -168.0768161 -0.377789E-06 0.278E-03 1.79 3.2 T 5 -168.0768163 -0.146152E-06 0.158E-03 1.79 5.7 T 6 -168.0768163 -0.111134E-07 0.437E-04 1.79 20.5 T 7 -168.0768163 -0.157601E-08 0.178E-04 1.79 50.3 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -165.3359382 Eh change -0.2107278E-04 Eh gradient norm : 0.0019373 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0383082 α lambda -0.1262445E-04 maximum displ.: 0.0156308 α in ANC's #10, #2, #24, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.0757116 -0.168076E+03 0.627E-03 1.79 0.0 T 2 -168.0757116 -0.849221E-08 0.420E-03 1.79 2.1 T 3 -168.0757115 0.120629E-06 0.499E-03 1.79 1.8 T 4 -168.0757116 -0.156017E-06 0.146E-03 1.79 6.1 T 5 -168.0757117 -0.414969E-07 0.387E-04 1.79 23.1 T 6 -168.0757117 -0.201624E-08 0.150E-04 1.79 59.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.107 sec * total energy : -165.3359526 Eh change -0.1438616E-04 Eh gradient norm : 0.0005306 Eh/α predicted -0.6466754E-05 ( -55.05%) displ. norm : 0.1013450 α lambda -0.1949179E-04 maximum displ.: 0.0443084 α in ANC's #10, #2, #24, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -168.0749072 -0.168075E+03 0.151E-02 1.79 0.0 T 2 -168.0749067 0.474031E-06 0.141E-02 1.79 1.0 T 3 -168.0749072 -0.534593E-06 0.104E-02 1.79 1.0 T 4 -168.0749073 -0.602677E-07 0.418E-03 1.79 2.1 T 5 -168.0749076 -0.269757E-06 0.748E-04 1.79 12.0 T 6 -168.0749076 -0.121025E-07 0.343E-04 1.79 26.1 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3359731 Eh change -0.2045465E-04 Eh gradient norm : 0.0018617 Eh/α predicted -0.9792873E-05 ( -52.12%) displ. norm : 0.1474838 α lambda -0.2028063E-04 maximum displ.: 0.0653505 α in ANC's #10, #2, #13, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -168.0748529 -0.168075E+03 0.203E-02 1.79 0.0 T 2 -168.0748523 0.616065E-06 0.164E-02 1.79 1.0 T 3 -168.0748525 -0.183658E-06 0.150E-02 1.79 1.0 T 4 -168.0748532 -0.696474E-06 0.511E-03 1.79 1.7 T 5 -168.0748536 -0.436138E-06 0.874E-04 1.79 10.2 T 6 -168.0748536 -0.113297E-07 0.426E-04 1.79 21.0 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.106 sec * total energy : -165.3359934 Eh change -0.2033084E-04 Eh gradient norm : 0.0020318 Eh/α predicted -0.1024085E-04 ( -49.63%) displ. norm : 0.1025622 α lambda -0.1793021E-04 maximum displ.: 0.0475896 α in ANC's #2, #10, #18, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -168.0750319 -0.168075E+03 0.135E-02 1.79 0.0 T 2 -168.0750314 0.447454E-06 0.131E-02 1.79 1.0 T 3 -168.0750319 -0.517558E-06 0.895E-03 1.79 1.0 T 4 -168.0750320 -0.562962E-07 0.352E-03 1.79 2.5 T 5 -168.0750322 -0.184210E-06 0.753E-04 1.79 11.9 T 6 -168.0750322 -0.988442E-08 0.285E-04 1.79 31.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3360081 Eh change -0.1472303E-04 Eh gradient norm : 0.0016291 Eh/α predicted -0.9059715E-05 ( -38.47%) displ. norm : 0.2343617 α lambda -0.2441941E-04 maximum displ.: 0.1143630 α in ANC's #2, #10, #18, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -168.0757081 -0.168076E+03 0.286E-02 1.78 0.0 T 2 -168.0757070 0.108778E-05 0.242E-02 1.78 1.0 T 3 -168.0757073 -0.304688E-06 0.217E-02 1.78 1.0 T 4 -168.0757085 -0.124012E-05 0.558E-03 1.78 1.6 T 5 -168.0757090 -0.525833E-06 0.136E-03 1.78 6.6 T 6 -168.0757091 -0.263400E-07 0.525E-04 1.78 17.0 T 7 -168.0757091 -0.310877E-08 0.352E-04 1.78 25.4 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.107 sec * total energy : -165.3360306 Eh change -0.2246719E-04 Eh gradient norm : 0.0006118 Eh/α predicted -0.1251956E-04 ( -44.28%) displ. norm : 0.0846986 α lambda -0.7827783E-05 maximum displ.: 0.0486063 α in ANC's #2, #10, #18, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -168.0762233 -0.168076E+03 0.911E-03 1.78 0.0 T 2 -168.0762233 0.239846E-07 0.635E-03 1.78 1.4 T 3 -168.0762231 0.171485E-06 0.759E-03 1.78 1.2 T 4 -168.0762233 -0.225176E-06 0.198E-03 1.78 4.5 T 5 -168.0762234 -0.400361E-07 0.316E-04 1.78 28.3 T 6 -168.0762234 -0.110504E-08 0.160E-04 1.78 55.9 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3360400 Eh change -0.9454876E-05 Eh gradient norm : 0.0007109 Eh/α predicted -0.3929730E-05 ( -58.44%) displ. norm : 0.0978623 α lambda -0.1065888E-04 maximum displ.: 0.0581250 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -168.0763209 -0.168076E+03 0.109E-02 1.78 0.0 T 2 -168.0763207 0.281705E-06 0.999E-03 1.78 1.0 T 3 -168.0763210 -0.285777E-06 0.685E-03 1.78 1.3 T 4 -168.0763211 -0.118259E-06 0.303E-03 1.78 2.9 T 5 -168.0763211 -0.633408E-07 0.406E-04 1.78 22.0 T 6 -168.0763211 -0.206705E-08 0.220E-04 1.78 40.7 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3360524 Eh change -0.1235971E-04 Eh gradient norm : 0.0008045 Eh/α predicted -0.5352412E-05 ( -56.69%) displ. norm : 0.1211268 α lambda -0.1045385E-04 maximum displ.: 0.0738811 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -168.0759925 -0.168076E+03 0.125E-02 1.78 0.0 T 2 -168.0759921 0.353210E-06 0.112E-02 1.78 1.0 T 3 -168.0759924 -0.281535E-06 0.824E-03 1.78 1.1 T 4 -168.0759926 -0.215024E-06 0.296E-03 1.78 3.0 T 5 -168.0759927 -0.621229E-07 0.347E-04 1.78 25.8 T 6 -168.0759927 -0.143734E-08 0.235E-04 1.78 38.0 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3360648 Eh change -0.1242400E-04 Eh gradient norm : 0.0007092 Eh/α predicted -0.5263141E-05 ( -57.64%) displ. norm : 0.1394631 α lambda -0.1112787E-04 maximum displ.: 0.0856108 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -168.0757058 -0.168076E+03 0.134E-02 1.78 0.0 T 2 -168.0757055 0.313038E-06 0.116E-02 1.78 1.0 T 3 -168.0757056 -0.125794E-06 0.953E-03 1.78 1.0 T 4 -168.0757059 -0.331419E-06 0.198E-03 1.78 4.5 T 5 -168.0757060 -0.336690E-07 0.360E-04 1.78 24.8 T 6 -168.0757060 -0.150504E-08 0.204E-04 1.78 43.9 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.106 sec * total energy : -165.3360791 Eh change -0.1427422E-04 Eh gradient norm : 0.0006287 Eh/α predicted -0.5615071E-05 ( -60.66%) displ. norm : 0.1955351 α lambda -0.1583131E-04 maximum displ.: 0.1198584 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -168.0753151 -0.168075E+03 0.177E-02 1.78 0.0 T 2 -168.0753148 0.288951E-06 0.137E-02 1.78 1.0 T 3 -168.0753145 0.348294E-06 0.141E-02 1.78 1.0 T 4 -168.0753153 -0.826086E-06 0.148E-03 1.78 6.0 T 5 -168.0753153 -0.245475E-07 0.385E-04 1.78 23.2 T 6 -168.0753153 -0.189988E-08 0.186E-04 1.78 48.2 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3360995 Eh change -0.2039363E-04 Eh gradient norm : 0.0006837 Eh/α predicted -0.8050815E-05 ( -60.52%) displ. norm : 0.2691920 α lambda -0.2013361E-04 maximum displ.: 0.1657574 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -168.0748455 -0.168075E+03 0.234E-02 1.78 0.0 T 2 -168.0748454 0.139222E-06 0.161E-02 1.78 1.0 T 3 -168.0748442 0.120518E-05 0.203E-02 1.78 1.0 T 4 -168.0748457 -0.156636E-05 0.196E-03 1.78 4.6 T 5 -168.0748458 -0.348064E-07 0.464E-04 1.78 19.3 T 6 -168.0748458 -0.388047E-08 0.238E-04 1.78 37.6 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3361249 Eh change -0.2542503E-04 Eh gradient norm : 0.0008346 Eh/α predicted -0.1039371E-04 ( -59.12%) displ. norm : 0.3012906 α lambda -0.2021234E-04 maximum displ.: 0.1866869 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -168.0747137 -0.168075E+03 0.255E-02 1.78 0.0 T 2 -168.0747138 -0.400913E-07 0.159E-02 1.78 1.0 T 3 -168.0747121 0.170879E-05 0.214E-02 1.78 1.0 T 4 -168.0747139 -0.187201E-05 0.182E-03 1.78 4.9 T 5 -168.0747140 -0.417225E-07 0.502E-04 1.78 17.8 T 6 -168.0747140 -0.237469E-08 0.251E-04 1.78 35.6 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.106 sec * total energy : -165.3361505 Eh change -0.2553137E-04 Eh gradient norm : 0.0009149 Eh/α predicted -0.1051838E-04 ( -58.80%) displ. norm : 0.3103649 α lambda -0.2005712E-04 maximum displ.: 0.1933767 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -168.0748452 -0.168075E+03 0.261E-02 1.78 0.0 T 2 -168.0748453 -0.931875E-07 0.158E-02 1.78 1.0 T 3 -168.0748437 0.158900E-05 0.203E-02 1.78 1.0 T 4 -168.0748454 -0.170290E-05 0.151E-03 1.78 5.9 T 5 -168.0748454 -0.262714E-07 0.665E-04 1.78 13.4 T 6 -168.0748454 -0.248542E-08 0.276E-04 1.78 32.4 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.106 sec * total energy : -165.3361764 Eh change -0.2593049E-04 Eh gradient norm : 0.0008343 Eh/α predicted -0.1046130E-04 ( -59.66%) displ. norm : 0.3577796 α lambda -0.2312341E-04 maximum displ.: 0.2239390 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -168.0750716 -0.168075E+03 0.302E-02 1.78 0.0 T 2 -168.0750716 -0.481024E-07 0.186E-02 1.78 1.0 T 3 -168.0750684 0.320124E-05 0.240E-02 1.78 1.0 T 4 -168.0750718 -0.343003E-05 0.183E-03 1.78 4.9 T 5 -168.0750719 -0.573489E-07 0.699E-04 1.78 12.8 T 6 -168.0750719 -0.391432E-08 0.292E-04 1.78 30.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3362061 Eh change -0.2970587E-04 Eh gradient norm : 0.0006495 Eh/α predicted -0.1222423E-04 ( -58.85%) displ. norm : 0.4004081 α lambda -0.2464783E-04 maximum displ.: 0.2520501 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -168.0752335 -0.168075E+03 0.344E-02 1.78 0.0 T 2 -168.0752333 0.231007E-06 0.227E-02 1.79 1.0 T 3 -168.0752300 0.328310E-05 0.283E-02 1.78 1.0 T 4 -168.0752340 -0.395820E-05 0.363E-03 1.78 2.5 T 5 -168.0752341 -0.113933E-06 0.611E-04 1.78 14.6 T 6 -168.0752341 -0.507569E-08 0.355E-04 1.78 25.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3362375 Eh change -0.3142106E-04 Eh gradient norm : 0.0005813 Eh/α predicted -0.1320410E-04 ( -57.98%) displ. norm : 0.4067877 α lambda -0.2270902E-04 maximum displ.: 0.2588995 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -168.0755007 -0.168076E+03 0.349E-02 1.79 0.0 T 2 -168.0755005 0.236280E-06 0.231E-02 1.79 1.0 T 3 -168.0754975 0.301678E-05 0.282E-02 1.79 1.0 T 4 -168.0755012 -0.375503E-05 0.318E-03 1.79 2.8 T 5 -168.0755013 -0.920963E-07 0.631E-04 1.79 14.2 T 6 -168.0755013 -0.584959E-08 0.346E-04 1.79 25.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3362659 Eh change -0.2834922E-04 Eh gradient norm : 0.0004921 Eh/α predicted -0.1219181E-04 ( -56.99%) displ. norm : 0.3216699 α lambda -0.1622474E-04 maximum displ.: 0.2078326 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -168.0759336 -0.168076E+03 0.274E-02 1.79 0.0 T 2 -168.0759334 0.275095E-06 0.190E-02 1.79 1.0 T 3 -168.0759321 0.128744E-05 0.208E-02 1.79 1.0 T 4 -168.0759341 -0.201331E-05 0.207E-03 1.79 4.3 T 5 -168.0759341 -0.421590E-07 0.561E-04 1.79 15.9 T 6 -168.0759341 -0.241826E-08 0.318E-04 1.79 28.1 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3362864 Eh change -0.2053411E-04 Eh gradient norm : 0.0004740 Eh/α predicted -0.8486978E-05 ( -58.67%) displ. norm : 0.2389562 α lambda -0.1195945E-04 maximum displ.: 0.1574651 α in ANC's #2, #10, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -168.0762593 -0.168076E+03 0.192E-02 1.79 0.0 T 2 -168.0762592 0.644425E-07 0.128E-02 1.79 1.0 T 3 -168.0762584 0.841559E-06 0.150E-02 1.79 1.0 T 4 -168.0762595 -0.112283E-05 0.100E-03 1.79 8.9 T 5 -168.0762595 -0.177213E-07 0.675E-04 1.79 13.3 T 6 -168.0762595 -0.195547E-08 0.204E-04 1.79 43.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3363019 Eh change -0.1553401E-04 Eh gradient norm : 0.0004308 Eh/α predicted -0.6132590E-05 ( -60.52%) displ. norm : 0.1732022 α lambda -0.9744628E-05 maximum displ.: 0.1167153 α in ANC's #2, #4, #10, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -168.0764993 -0.168076E+03 0.127E-02 1.79 0.0 T 2 -168.0764993 0.178532E-07 0.838E-03 1.79 1.1 T 3 -168.0764988 0.488727E-06 0.100E-02 1.79 1.0 T 4 -168.0764994 -0.619051E-06 0.134E-03 1.79 6.7 T 5 -168.0764995 -0.223752E-07 0.380E-04 1.79 23.5 T 6 -168.0764995 -0.426638E-09 0.170E-04 1.79 52.5 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3363150 Eh change -0.1308495E-04 Eh gradient norm : 0.0004041 Eh/α predicted -0.4939041E-05 ( -62.25%) displ. norm : 0.1502795 α lambda -0.9705495E-05 maximum displ.: 0.1024466 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -168.0765397 -0.168077E+03 0.958E-03 1.79 0.0 T 2 -168.0765397 0.437521E-08 0.626E-03 1.79 1.4 T 3 -168.0765392 0.448362E-06 0.863E-03 1.79 1.0 T 4 -168.0765397 -0.504207E-06 0.131E-03 1.79 6.8 T 5 -168.0765398 -0.393255E-07 0.352E-04 1.79 25.4 T 6 -168.0765398 -0.122611E-08 0.148E-04 1.79 60.3 T SCC iter. ... 0 min, 0.104 sec gradient ... 0 min, 0.106 sec * total energy : -165.3363282 Eh change -0.1314759E-04 Eh gradient norm : 0.0003560 Eh/α predicted -0.4902635E-05 ( -62.71%) displ. norm : 0.1587734 α lambda -0.1103042E-04 maximum displ.: 0.1077020 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -168.0765362 -0.168077E+03 0.940E-03 1.80 0.0 T 2 -168.0765362 0.283241E-07 0.680E-03 1.80 1.3 T 3 -168.0765360 0.202465E-06 0.840E-03 1.80 1.1 T 4 -168.0765363 -0.272354E-06 0.114E-03 1.80 7.9 T 5 -168.0765363 -0.608421E-07 0.455E-04 1.80 19.7 T 6 -168.0765363 -0.193418E-08 0.156E-04 1.80 57.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3363429 Eh change -0.1475080E-04 Eh gradient norm : 0.0004465 Eh/α predicted -0.5578057E-05 ( -62.18%) displ. norm : 0.1815512 α lambda -0.1261859E-04 maximum displ.: 0.1216317 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -168.0764034 -0.168076E+03 0.110E-02 1.80 0.0 T 2 -168.0764033 0.124319E-06 0.916E-03 1.80 1.0 T 3 -168.0764033 -0.231488E-07 0.841E-03 1.80 1.1 T 4 -168.0764035 -0.181885E-06 0.159E-03 1.80 5.6 T 5 -168.0764035 -0.782468E-07 0.617E-04 1.80 14.5 T 6 -168.0764036 -0.436549E-08 0.190E-04 1.80 47.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.106 sec * total energy : -165.3363594 Eh change -0.1648039E-04 Eh gradient norm : 0.0004593 Eh/α predicted -0.6403809E-05 ( -61.14%) displ. norm : 0.1968176 α lambda -0.1285629E-04 maximum displ.: 0.1305981 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -168.0763802 -0.168076E+03 0.123E-02 1.80 0.0 T 2 -168.0763800 0.169432E-06 0.104E-02 1.80 1.0 T 3 -168.0763801 -0.675439E-07 0.912E-03 1.80 1.0 T 4 -168.0763803 -0.193762E-06 0.187E-03 1.80 4.8 T 5 -168.0763804 -0.789711E-07 0.638E-04 1.80 14.0 T 6 -168.0763804 -0.634492E-08 0.193E-04 1.80 46.4 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.107 sec * total energy : -165.3363762 Eh change -0.1685647E-04 Eh gradient norm : 0.0004454 Eh/α predicted -0.6540859E-05 ( -61.20%) displ. norm : 0.1994771 α lambda -0.1215016E-04 maximum displ.: 0.1320824 α in ANC's #2, #4, #9, ... * RMSD in coord.: 0.3956759 α energy gain -0.4590925E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0103867214991329E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010119 0.010130 0.010143 0.010222 0.010298 0.010362 0.010387 0.010528 0.010532 0.010665 0.010738 Highest eigenvalues 2.014456 2.022149 2.022356 2.026204 2.031646 2.032116 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -168.0762620 -0.168076E+03 0.126E-02 1.80 0.0 T 2 -168.0762618 0.152836E-06 0.103E-02 1.80 1.0 T 3 -168.0762618 0.333558E-07 0.972E-03 1.80 1.0 T 4 -168.0762620 -0.272927E-06 0.174E-03 1.80 5.1 T 5 -168.0762621 -0.511479E-07 0.466E-04 1.80 19.2 T 6 -168.0762621 -0.494990E-08 0.178E-04 1.80 50.4 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.106 sec * total energy : -165.3363923 Eh change -0.1607160E-04 Eh gradient norm : 0.0003934 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0238061 α lambda -0.1903378E-06 maximum displ.: 0.0140879 α in ANC's #2, #9, #26, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -168.0762421 -0.168076E+03 0.285E-03 1.80 0.0 T 2 -168.0762421 0.262241E-07 0.310E-03 1.80 2.9 T 3 -168.0762422 -0.445784E-07 0.154E-03 1.80 5.8 T 4 -168.0762422 0.488558E-08 0.110E-03 1.80 8.1 T 5 -168.0762422 -0.107279E-07 0.184E-04 1.80 48.7 T 6 -168.0762422 -0.530974E-09 0.749E-05 1.80 119.3 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.106 sec * total energy : -165.3363967 Eh change -0.4334141E-05 Eh gradient norm : 0.0002387 Eh/α predicted -0.1648579E-05 ( -61.96%) displ. norm : 0.0951336 α lambda -0.1057281E-04 maximum displ.: 0.0511994 α in ANC's #2, #9, #26, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0251845 Eh -15.8035 kcal/mol total RMSD : 1.2703382 a0 0.6722 Å total power (kW/mol): -0.9723822 (step) -3.5790 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 18.475 sec optimizer setup ... 0 min, 0.001 sec ( 0.006%) model hessian ... 0 min, 0.831 sec ( 4.498%) ANC generation ... 0 min, 0.068 sec ( 0.369%) coordinate transformation ... 0 min, 0.012 sec ( 0.063%) single point calculation ... 0 min, 17.439 sec ( 94.392%) optimization log ... 0 min, 0.066 sec ( 0.358%) hessian update ... 0 min, 0.008 sec ( 0.045%) rational function ... 0 min, 0.030 sec ( 0.163%) ================ final structure: ================ 125 xtb: 6.5.1 (b24c23e) N -3.53605913106859 -3.66834189253867 1.78997846778856 C -3.13080445936823 -4.41526279251008 0.61953634490061 C -2.70290440661609 -5.80479375456200 1.08871238574856 N -3.49493523196400 -6.17076495708182 2.26661229248040 C -4.87818166600148 -6.50331071015002 1.90095131041858 C -5.77049477157465 -6.24811341809319 3.11220117401745 N -5.42432227830129 -4.95600547245453 3.67835614114223 Mo -3.62098353730643 -4.31550322313046 3.57920872290647 N -2.75560130787664 -5.61105035309504 4.67056041091693 C -1.95160736555190 -6.64416482875775 4.05913211883424 C -2.84589355076610 -7.27862318103996 2.98520078152152 H -1.60230625012482 -7.39573751903484 4.76798524373890 H -1.06528115972744 -6.19886631587198 3.58873466710756 H -3.60947248662232 -7.88452767130654 3.47706097462067 H -2.27657822715562 -7.92027323994967 2.30447331706917 H -6.81532948904559 -6.27969791889988 2.79263079419613 H -5.62847395653996 -7.03553410050657 3.86843534874466 H -5.19698108228947 -5.83814695266315 1.09467444577585 H -4.95969667260203 -7.54065546267661 1.55363017383608 H -2.29281665323715 -3.93589241724191 0.09774465062474 H -3.96266004360976 -4.49022749604219 -0.09697640455758 H -1.65152609915610 -5.77095529056825 1.38860272574307 H -2.81865091052978 -6.54470175492674 0.28573607336517 C -4.20151060763330 -1.84946563113882 0.19529533186075 C -3.71312390080671 -2.24029566981718 1.59450006262966 C -2.40871902794830 -1.45090802778113 1.95253547304856 C -1.15969645090966 -2.23176522815325 1.67359597805027 C -0.76449323806814 -3.25564992820818 2.53283989451463 C 0.37382127253802 -3.99837703951188 2.27290483706434 C 1.15652762844161 -3.73285409834470 1.15355743841274 C 2.38553253828059 -4.55324768041719 0.87746086349871 C 3.33336882108020 -4.63721117781160 2.04764631057091 C 3.56284099698764 -3.53341309835080 2.86096349379781 C 4.46733066201998 -3.60382748495600 3.90646912821963 C 5.16493491894266 -4.77594285398046 4.14777657101879 C 4.94491522947392 -5.87996037750330 3.34047858168864 C 4.03105414648153 -5.81161048231248 2.30263579935496 C 0.76922524472091 -2.70513991315151 0.30336874706169 C -0.37350235617190 -1.96725472288639 0.55782098015542 C -7.34490116270246 -5.06569271779463 5.25901361776025 C -6.54267790729588 -4.23699664318350 4.25037664573881 C -7.45654708159033 -3.65293483702989 3.14275509116537 C -8.37949958024145 -2.61272168027007 3.70557499219367 C -9.70963732963972 -2.90578865137198 3.98170775407498 C -10.54119695909761 -1.95673769071040 4.54494031865190 C -10.06605088346343 -0.68741573110024 4.85316062170326 C -10.98279346305219 0.32590466449623 5.48776377935095 C -11.56433636309085 -0.21112838520018 6.77027768135772 C -12.92955619028220 -0.41726811257927 6.91337130028298 C -13.44673406876317 -0.93154621233493 8.09081461725033 C -12.60213229157195 -1.24933859198715 9.14019175206759 C -11.23783256695156 -1.04758752708465 9.00684014696047 C -10.72423607399830 -0.53290410471930 7.83062836643845 C -8.73908346806065 -0.39108001861872 4.57253032357355 C -7.90845108290555 -1.34043912215737 4.00471802353050 C -3.46353464401564 -7.18790690543974 6.49308390910305 C -3.12417369938955 -5.75557062683944 6.06703110267807 C -2.05858771444771 -5.12380202145369 7.00647506489913 C -0.68699806588361 -5.70525633406893 6.83266247963434 C -0.27354614579933 -6.81556794634363 7.56071703628188 C 0.98372953963733 -7.35720976516292 7.36850445860092 C 1.86414790275987 -6.80378842077203 6.44676124380411 C 3.24243928714078 -7.38008622471777 6.27103312860218 C 4.11564431440330 -7.00583081860561 7.44221517944371 C 4.66569665968137 -7.97431035208143 8.27011948438211 C 5.46136891522228 -7.61497788059199 9.34532471152399 C 5.71394064931442 -6.27961879157778 9.60710736009706 C 5.16527140522580 -5.30546125005906 8.78846592462897 C 4.37129069404878 -5.66691083039369 7.71587132045557 C 1.46152667814500 -5.68205917848017 5.73435838245801 C 0.20359093769434 -5.14072354717060 5.92782815556978 H -5.08820824508964 -2.41831032531858 -0.07573315492196 H -3.43150434561387 -2.01081280051193 -0.55407200856841 H -4.46734449150646 -0.79510689166233 0.19257909431526 H -4.49323091016852 -1.92329672313429 2.30798891417932 H -2.39883605251801 -0.51735458277444 1.38962215057975 H -2.43885746572702 -1.20130198884285 3.01708760540161 H -1.35649672660927 -3.45851862766495 3.43701359880969 H 0.68333738872927 -4.77860325370057 2.95327001757296 H 2.92409981773733 -4.12220117305233 0.02794853037411 H 2.08660640257959 -5.56581353203868 0.59034164262637 H 3.03160861868434 -2.61108331525988 2.67285190048570 H 4.63457238507345 -2.73828124044379 4.53176430030525 H 5.87508959604708 -4.83091202523723 4.95998784498826 H 5.49186422400102 -6.79551538371064 3.51740949167512 H 3.86706082652452 -6.67945350301552 1.67906051771115 H 1.36833302620576 -2.47460855110871 -0.56587532702011 H -0.65388436381901 -1.17045376491651 -0.11585182860446 H -6.67592570963780 -5.50233801692672 5.99754639693953 H -8.05580937144859 -4.42216228736637 5.77090313975982 H -7.89903152370097 -5.86345649507239 4.77261596580976 H -6.11743632996835 -3.38133512531546 4.79114143984881 H -6.80572408691476 -3.20578211934706 2.38468538982730 H -8.04105880002118 -4.44892134267917 2.68106601050457 H -10.10183694700099 -3.88651422495344 3.75359499979179 H -11.57223674175174 -2.20188112385861 4.75655723191874 H -10.42723098267472 1.24422121073702 5.69377121197536 H -11.79257308411916 0.56917048561072 4.79481183966910 H -13.59759638988005 -0.17161518754083 6.09902292657468 H -14.51224761069329 -1.08489999256342 8.18814590258382 H -13.00497039156536 -1.65134071649954 10.05866148802347 H -10.57402038288013 -1.29219499731002 9.82394894538114 H -9.65922882517837 -0.37811856320093 7.72907754972676 H -8.35184499917678 0.59307583735597 4.79824902069832 H -6.87908103050374 -1.08728556837051 3.78845279901569 H -4.17188100267695 -7.63226914424889 5.79823169044688 H -2.57941951450696 -7.81572645977848 6.55356780705783 H -3.92464893124824 -7.16328779128091 7.47747400074016 H -4.04134271092287 -5.15671537627698 6.19560641677453 H -2.02438433471539 -4.05099620771000 6.79341080935664 H -2.39466455539543 -5.25889161022178 8.03564247180682 H -0.93324933850048 -7.25233285450436 8.29674361990457 H 1.29176081802187 -8.21657849079329 7.94704412605137 H 3.68516158228521 -6.98546751521823 5.35381670855870 H 3.18634127453778 -8.46778304071057 6.19305805313010 H 4.47727492712508 -9.02087010842183 8.07293007033415 H 5.88575337945548 -8.38018753927824 9.97994414250856 H 6.33549872730152 -5.99824724782304 10.44502569857550 H 5.35883398543466 -4.26103283077594 8.98900647900737 H 3.94396600717432 -4.90523808382610 7.07986853158309 H 2.14402806155554 -5.22617583138321 5.03015997520665 H -0.08830999555495 -4.25521047730178 5.37915117757771 N -3.58517832893659 -2.81246065526451 4.80467485445711 H -4.32458222183872 -2.46691442141716 5.41415011363178 H -2.76800168729597 -2.24696001171870 5.04176107905604 Bond Distances (Angstroems) --------------------------- N1-C2=1.4464 N1-Mo8=1.9046 N1-C25=1.4522 C2-N1=1.4464 C2-C3=1.5278 C2-H20=1.0974 C2-H21=1.1005 C3-C2=1.5278 C3-N4=1.4658 C3-H22=1.0938 C3-H23=1.0980 N4-C3=1.4658 N4-C5=1.4689 N4-Mo8=2.2761 N4-C11=1.4714 C5-N4=1.4689 C5-C6=1.5259 C5-H18=1.0928 C5-H19=1.0970 C6-C5=1.5259 C6-N7=1.4526 C6-H16=1.0931 C6-H17=1.1010 N7-C6=1.4526 N7-Mo8=1.9163 N7-C41=1.4474 Mo8-N1=1.9046 Mo8-N4=2.2761 Mo8-N7=1.9163 Mo8-N9=1.9022 Mo8-C25=2.8730 Mo8-N123=1.9396 N9-Mo8=1.9022 N9-C10=1.4448 N9-C57=1.4515 C10-N9=1.4448 C10-C11=1.5348 C10-H12=1.0906 C10-H13=1.0978 C11-N4=1.4714 C11-C10=1.5348 C11-H14=1.0918 C11-H15=1.0951 H12-C10=1.0906 H13-C10=1.0978 H14-C11=1.0918 H15-C11=1.0951 H16-C6=1.0931 H17-C6=1.1010 H18-C5=1.0928 H19-C5=1.0970 H20-C2=1.0974 H21-C2=1.1005 H22-C3=1.0938 H23-C3=1.0980 C24-C25=1.5327 C24-H72=1.0878 C24-H73=1.0865 C24-H74=1.0874 C25-N1=1.4522 C25-Mo8=2.8730 C25-C24=1.5327 C25-C26=1.5661 C25-H75=1.1037 C26-C25=1.5661 C26-C27=1.4992 C26-H76=1.0902 C26-H77=1.0938 C27-C26=1.4992 C27-C28=1.3939 C27-C39=1.3903 C28-C27=1.3939 C28-C29=1.3838 C28-H78=1.0996 C29-C28=1.3838 C29-C30=1.3914 C29-H79=1.0805 C30-C29=1.3914 C30-C31=1.5032 C30-C38=1.3889 C31-C30=1.5032 C31-C32=1.5082 C31-H80=1.0943 C31-H81=1.0941 C32-C31=1.5082 C32-C33=1.3901 C32-C37=1.3896 C33-C32=1.3901 C33-C34=1.3842 C33-H82=1.0809 C34-C33=1.3842 C34-C35=1.3852 C34-H83=1.0808 C35-C34=1.3852 C35-C36=1.3853 C35-H84=1.0803 C36-C35=1.3853 C36-C37=1.3845 C36-H85=1.0811 C37-C32=1.3896 C37-C36=1.3845 C37-H86=1.0812 C38-C30=1.3889 C38-C39=1.3839 C38-H87=1.0806 C39-C27=1.3903 C39-C38=1.3839 C39-H88=1.0804 C40-C41=1.5322 C40-H89=1.0879 C40-H90=1.0870 C40-H91=1.0863 C41-N7=1.4474 C41-C40=1.5322 C41-C42=1.5502 C41-H92=1.0979 C42-C41=1.5502 C42-C43=1.5002 C42-H93=1.0946 C42-H94=1.0901 C43-C42=1.5002 C43-C44=1.3897 C43-C55=1.3893 C44-C43=1.3897 C44-C45=1.3818 C44-H95=1.0806 C45-C44=1.3818 C45-C46=1.3899 C45-H96=1.0807 C46-C45=1.3899 C46-C47=1.5066 C46-C54=1.3883 C47-C46=1.5066 C47-C48=1.5071 C47-H97=1.0929 C47-H98=1.0932 C48-C47=1.5071 C48-C49=1.3881 C48-C53=1.3906 C49-C48=1.3881 C49-C50=1.3850 C49-H99=1.0816 C50-C49=1.3850 C50-C51=1.3840 C50-H100=1.0809 C51-C50=1.3840 C51-C52=1.3856 C51-H101=1.0805 C52-C51=1.3856 C52-C53=1.3828 C52-H102=1.0808 C53-C48=1.3906 C53-C52=1.3828 C53-H103=1.0810 C54-C46=1.3883 C54-C55=1.3833 C54-H104=1.0814 C55-C43=1.3893 C55-C54=1.3833 C55-H105=1.0819 C56-C57=1.5324 C56-H106=1.0872 C56-H107=1.0860 C56-H108=1.0873 C57-N9=1.4515 C57-C56=1.5324 C57-C58=1.5547 C57-H109=1.1029 C58-C57=1.5547 C58-C59=1.4999 C58-H110=1.0943 C58-H111=1.0910 C59-C58=1.4999 C59-C60=1.3906 C59-C71=1.3895 C60-C59=1.3906 C60-C61=1.3824 C60-H112=1.0806 C61-C60=1.3824 C61-C62=1.3896 C61-H113=1.0808 C62-C61=1.3896 C62-C63=1.5042 C62-C70=1.3885 C63-C62=1.5042 C63-C64=1.5081 C63-H114=1.0923 C63-H115=1.0919 C64-C63=1.5081 C64-C65=1.3878 C64-C69=1.3903 C65-C64=1.3878 C65-C66=1.3850 C65-H116=1.0815 C66-C65=1.3850 C66-C67=1.3840 C66-H117=1.0809 C67-C66=1.3840 C67-C68=1.3857 C67-H118=1.0806 C68-C67=1.3857 C68-C69=1.3826 C68-H119=1.0810 C69-C64=1.3903 C69-C68=1.3826 C69-H120=1.0804 C70-C62=1.3885 C70-C71=1.3831 C70-H121=1.0814 C71-C59=1.3895 C71-C70=1.3831 C71-H122=1.0818 H72-C24=1.0878 H73-C24=1.0865 H74-C24=1.0874 H75-C25=1.1037 H76-C26=1.0902 H77-C26=1.0938 H78-C28=1.0996 H79-C29=1.0805 H80-C31=1.0943 H81-C31=1.0941 H82-C33=1.0809 H83-C34=1.0808 H84-C35=1.0803 H85-C36=1.0811 H86-C37=1.0812 H87-C38=1.0806 H88-C39=1.0804 H89-C40=1.0879 H90-C40=1.0870 H91-C40=1.0863 H92-C41=1.0979 H93-C42=1.0946 H94-C42=1.0901 H95-C44=1.0806 H96-C45=1.0807 H97-C47=1.0929 H98-C47=1.0932 H99-C49=1.0816 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0810 H104-C54=1.0814 H105-C55=1.0819 H106-C56=1.0872 H107-C56=1.0860 H108-C56=1.0873 H109-C57=1.1029 H110-C58=1.0943 H111-C58=1.0910 H112-C60=1.0806 H113-C61=1.0808 H114-C63=1.0923 H115-C63=1.0919 H116-C65=1.0815 H117-C66=1.0809 H118-C67=1.0806 H119-C68=1.0810 H120-C69=1.0804 H121-C70=1.0814 H122-C71=1.0818 N123-Mo8=1.9396 N123-H124=1.0186 N123-H125=1.0217 H124-N123=1.0186 H125-N123=1.0217 C H Rav=1.0881 sigma=0.0071 Rmin=1.0803 Rmax=1.1037 63 C C Rav=1.4319 sigma=0.0647 Rmin=1.3818 Rmax=1.5661 54 N H Rav=1.0201 sigma=0.0015 Rmin=1.0186 Rmax=1.0217 2 N C Rav=1.4557 sigma=0.0096 Rmin=1.4448 Rmax=1.4714 9 Mo C Rav=2.8730 sigma=0.0000 Rmin=2.8730 Rmax=2.8730 1 Mo N Rav=1.9878 sigma=0.1448 Rmin=1.9022 Rmax=2.2761 5 selected bond angles (degree) -------------------- Mo8-N1-C2=126.67 C25-N1-C2=115.66 C25-N1-Mo8=117.08 C3-C2-N1=107.44 H20-C2-N1=111.91 H20-C2-C3=109.24 H21-C2-N1=110.50 H21-C2-C3=110.47 H21-C2-H20=107.30 N4-C3-C2=108.82 H22-C3-C2=108.98 H22-C3-N4=107.86 H23-C3-C2=111.03 H23-C3-N4=111.25 H23-C3-H22=108.82 C5-N4-C3=111.43 Mo8-N4-C3=106.85 Mo8-N4-C5=106.02 C11-N4-C3=110.00 C11-N4-C5=111.50 C11-N4-Mo8=110.89 C6-C5-N4=108.37 H18-C5-N4=108.70 H18-C5-C6=108.26 H19-C5-N4=111.28 H19-C5-C6=111.47 H19-C5-H18=108.68 N7-C6-C5=108.59 H16-C6-C5=108.79 H16-C6-N7=111.56 H17-C6-C5=110.50 H17-C6-N7=109.74 H17-C6-H16=107.67 Mo8-N7-C6=120.09 C41-N7-C6=114.32 C41-N7-Mo8=125.56 N4-Mo8-N1= 74.50 N7-Mo8-N1=101.78 N7-Mo8-N4= 79.02 N9-Mo8-N1=138.60 N9-Mo8-N4= 75.55 N9-Mo8-N7= 99.83 C25-Mo8-N1= 26.75 C25-Mo8-N4=101.08 C25-Mo8-N7=104.30 C25-Mo8-N9=154.54 N123-Mo8-N1=109.23 N123-Mo8-N4=174.24 N123-Mo8-N7=104.10 N123-Mo8-N9= 99.03 N123-Mo8-C25= 82.95 C10-N9-Mo8=119.83 C57-N9-Mo8=120.28 C57-N9-C10=118.51 C11-C10-N9=105.51 H12-C10-N9=113.32 H12-C10-C11=110.89 H13-C10-N9=109.91 H13-C10-C11=109.77 H13-C10-H12=107.43 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=356.81 C3-C2-N1-C25=167.67 H20-C2-N1-Mo8=236.91 H20-C2-N1-C25= 47.77 H21-C2-N1-Mo8=117.39 H21-C2-N1-C25=288.26 N4-C3-C2-N1= 31.58 N4-C3-C2-H20=153.17 N4-C3-C2-H21=270.97 H22-C3-C2-N1=274.19 H22-C3-C2-H20= 35.78 H22-C3-C2-H21=153.59 H23-C3-C2-N1=154.34 H23-C3-C2-H20=275.93 H23-C3-C2-H21= 33.74 C5-N4-C3-C2= 73.37 C5-N4-C3-H22=191.46 C5-N4-C3-H23=310.75 Mo8-N4-C3-C2=318.00 Mo8-N4-C3-H22= 76.09 Mo8-N4-C3-H23=195.37 C11-N4-C3-C2=197.56 C11-N4-C3-H22=315.65 C11-N4-C3-H23= 74.93 C6-C5-N4-C3=205.57 C6-C5-N4-Mo8=321.45 C6-C5-N4-C11= 82.23 H18-C5-N4-C3=323.02 H18-C5-N4-Mo8= 78.90 H18-C5-N4-C11=199.68 H19-C5-N4-C3= 82.67 H19-C5-N4-Mo8=198.55 H19-C5-N4-C11=319.33 N7-C6-C5-N4= 46.14 N7-C6-C5-H18=288.41 N7-C6-C5-H19=168.92 H16-C6-C5-N4=167.73 H16-C6-C5-H18= 50.00 H16-C6-C5-H19=290.52 H17-C6-C5-N4=285.73 H17-C6-C5-H18=168.00 H17-C6-C5-H19= 48.51 Mo8-N7-C6-C5=327.98 Mo8-N7-C6-H16=208.10 Mo8-N7-C6-H17= 88.86 C41-N7-C6-C5=146.15 C41-N7-C6-H16= 26.27 C41-N7-C6-H17=267.03 N4-Mo8-N1-C2=344.14 N4-Mo8-N1-C25=173.39 N7-Mo8-N1-C2=269.20 N7-Mo8-N1-C25= 98.44 N9-Mo8-N1-C2= 29.22 N9-Mo8-N1-C25=218.47 C25-Mo8-N1-C2=170.75 N123-Mo8-N1-C2=159.54 N123-Mo8-N1-C25=348.79 N1-Mo8-N4-C3= 31.50 N1-Mo8-N4-C5=272.55 N1-Mo8-N4-C11=151.37 N7-Mo8-N4-C3=137.14 N7-Mo8-N4-C5= 18.19 N7-Mo8-N4-C11=257.01 N9-Mo8-N4-C3=240.42 N9-Mo8-N4-C5=121.47 N9-Mo8-N4-C11= 0.29 C25-Mo8-N4-C3= 34.53 C25-Mo8-N4-C5=275.58 C25-Mo8-N4-C11=154.40 N123-Mo8-N4-C3=260.48 N123-Mo8-N4-C5=141.53 N123-Mo8-N4-C11= 20.35 N1-Mo8-N7-C6= 79.41 N1-Mo8-N7-C41=261.46 N4-Mo8-N7-C6= 7.99 N4-Mo8-N7-C41=190.04 N9-Mo8-N7-C6=294.94 N9-Mo8-N7-C41=116.99 C25-Mo8-N7-C6=106.76 C25-Mo8-N7-C41=288.81 N123-Mo8-N7-C6=192.95 N123-Mo8-N7-C41= 15.00 C10-N9-Mo8-N1=344.37 C10-N9-Mo8-N4= 29.17 C10-N9-Mo8-N7=105.03 C10-N9-Mo8-C25=303.73 C10-N9-Mo8-N123=211.16 C57-N9-Mo8-N1=178.01 C57-N9-Mo8-N4=222.81 C57-N9-Mo8-N7=298.66 C57-N9-Mo8-C25=137.37 C57-N9-Mo8-N123= 44.80 C11-C10-N9-Mo8=308.29 C11-C10-N9-C57=114.89 H12-C10-N9-Mo8=186.78 H12-C10-N9-C57=353.38 H13-C10-N9-Mo8= 66.58 H13-C10-N9-C57=233.18 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 311 : : # atomic orbitals 310 : : # shells 186 : : # electrons 311 : : 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 -168.0762422 -0.168076E+03 0.662E-05 1.80 0.0 T 2 -168.0762422 0.106979E-09 0.147E-04 1.80 60.9 T 3 -168.0762422 -0.151687E-09 0.173E-05 1.80 517.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7082329 -19.2720 ... ... ... ... 150 2.0000 -0.4025733 -10.9546 151 2.0000 -0.3984190 -10.8415 152 2.0000 -0.3960126 -10.7761 153 2.0000 -0.3922243 -10.6730 154 2.0000 -0.3785537 -10.3010 155 2.0000 -0.3666798 -9.9779 156 1.0000 -0.3320609 -9.0358 (HOMO) 157 -0.2660261 -7.2389 (LUMO) 158 -0.2454579 -6.6793 159 -0.2431298 -6.6159 160 -0.2401341 -6.5344 161 -0.2337189 -6.3598 ... ... ... 310 1.9046238 51.8275 ------------------------------------------------------------- HL-Gap 0.0660347 Eh 1.7969 eV Fermi-level -0.3242069 Eh -8.8221 eV SCC (total) 0 d, 0 h, 0 min, 0.188 sec SCC setup ... 0 min, 0.004 sec ( 2.018%) Dispersion ... 0 min, 0.005 sec ( 2.471%) classical contributions ... 0 min, 0.000 sec ( 0.235%) integral evaluation ... 0 min, 0.016 sec ( 8.728%) iterations ... 0 min, 0.055 sec ( 29.020%) molecular gradient ... 0 min, 0.106 sec ( 56.527%) printout ... 0 min, 0.002 sec ( 0.981%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.336396654089 Eh :: :: total w/o Gsasa/hb -165.282346459016 Eh :: :: gradient norm 0.000238739573 Eh/a0 :: :: HOMO-LUMO gap 1.796896235986 eV :: ::.................................................:: :: SCC energy -168.076242167289 Eh :: :: -> isotropic ES 0.121097789152 Eh :: :: -> anisotropic ES 0.012933199901 Eh :: :: -> anisotropic XC 0.101917795819 Eh :: :: -> dispersion -0.174099050254 Eh :: :: -> Gsolv -0.098563569973 Eh :: :: -> Gelec -0.044513374900 Eh :: :: -> Gsasa -0.058574074945 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.732844434210 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 : 0.00024 estimated CPU time 71.26 min estimated wall time 8.91 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.84 5.78 7.14 11.27 12.00 14.61 eigval : 18.27 20.47 24.64 29.58 31.39 34.80 eigval : 38.08 40.75 42.41 48.99 53.66 58.18 eigval : 63.78 68.49 69.45 78.11 90.38 93.54 eigval : 105.11 115.53 135.77 141.97 150.21 151.66 eigval : 160.89 164.29 166.63 172.10 180.91 186.51 eigval : 196.39 203.68 208.32 217.49 220.46 226.11 eigval : 229.36 245.79 252.17 259.42 270.25 275.91 eigval : 280.41 287.61 290.75 295.50 297.50 312.08 eigval : 319.69 322.77 334.38 346.58 351.62 360.51 eigval : 365.25 368.15 372.18 372.96 374.35 375.50 eigval : 380.40 383.06 385.81 389.37 395.89 400.38 eigval : 416.93 424.03 424.39 432.56 434.21 446.53 eigval : 448.16 455.01 467.12 493.83 494.27 494.75 eigval : 518.50 525.39 535.87 546.99 557.08 572.54 eigval : 574.50 577.53 587.52 590.59 591.10 591.45 eigval : 599.36 610.18 611.68 612.11 624.13 628.62 eigval : 646.78 651.51 652.24 657.71 663.09 667.52 eigval : 681.87 702.65 707.41 740.26 742.71 744.26 eigval : 755.41 765.01 787.32 794.98 803.28 811.59 eigval : 815.41 825.43 836.23 837.77 842.33 851.36 eigval : 856.51 862.44 866.69 874.02 878.27 878.34 eigval : 878.67 879.61 880.11 883.99 888.11 889.70 eigval : 897.04 900.64 901.08 902.87 907.54 910.88 eigval : 913.10 916.27 923.64 928.31 928.89 929.54 eigval : 929.71 929.75 930.77 931.96 932.45 932.78 eigval : 933.90 935.71 937.91 943.28 964.68 970.61 eigval : 983.70 986.87 987.14 987.28 989.61 994.90 eigval : 1017.99 1018.62 1021.29 1032.87 1036.18 1039.36 eigval : 1044.58 1061.79 1067.08 1068.11 1076.70 1082.60 eigval : 1084.79 1085.21 1085.48 1086.15 1092.28 1094.84 eigval : 1098.36 1116.44 1116.78 1121.64 1122.70 1131.28 eigval : 1136.10 1137.71 1138.06 1150.09 1151.01 1152.52 eigval : 1154.04 1163.22 1167.31 1181.73 1183.06 1183.93 eigval : 1186.12 1190.19 1191.59 1195.08 1198.25 1198.88 eigval : 1199.24 1201.45 1202.25 1202.56 1208.59 1209.59 eigval : 1211.36 1214.70 1214.81 1221.91 1225.63 1226.34 eigval : 1226.62 1233.77 1238.98 1246.38 1247.53 1254.22 eigval : 1262.45 1264.39 1271.36 1272.52 1275.72 1276.48 eigval : 1286.15 1287.09 1290.58 1291.28 1295.73 1298.02 eigval : 1301.07 1302.11 1305.56 1305.67 1313.20 1314.13 eigval : 1320.10 1322.13 1323.38 1324.25 1324.63 1325.31 eigval : 1327.74 1327.88 1330.70 1331.00 1337.19 1345.23 eigval : 1395.67 1401.06 1403.35 1411.20 1418.64 1419.07 eigval : 1438.63 1440.19 1440.90 1447.21 1450.15 1456.25 eigval : 1459.53 1462.59 1462.98 1463.01 1463.51 1464.34 eigval : 1467.15 1474.75 1478.82 1479.78 1480.29 1482.72 eigval : 1483.39 1487.27 1491.81 1496.26 1496.57 1499.62 eigval : 1499.87 1504.62 1506.83 1571.61 1577.44 1583.19 eigval : 1583.39 1588.19 1591.44 1591.47 1600.00 1602.43 eigval : 1602.86 1603.06 1609.78 1610.50 2815.02 2823.30 eigval : 2829.37 2845.08 2852.87 2892.79 2894.53 2903.64 eigval : 2907.88 2914.71 2933.53 2941.95 2943.07 2947.13 eigval : 2948.55 2954.43 2957.53 2960.01 2960.61 2969.94 eigval : 2974.46 2975.27 2979.54 2980.87 2986.17 2992.82 eigval : 2994.94 2999.57 3028.41 3031.21 3033.54 3039.01 eigval : 3039.53 3042.10 3048.44 3049.90 3051.55 3051.57 eigval : 3055.16 3059.37 3059.73 3063.90 3064.32 3064.73 eigval : 3066.46 3067.96 3069.00 3069.88 3070.09 3070.24 eigval : 3071.03 3072.40 3073.68 3075.22 3076.75 3078.73 eigval : 3081.43 3082.42 3082.47 3084.63 3086.51 3086.68 eigval : 3088.78 3283.39 3327.24 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7082328 -19.2720 ... ... ... ... 144 2.0000 -0.4121914 -11.2163 145 2.0000 -0.4108713 -11.1804 146 2.0000 -0.4083592 -11.1120 147 2.0000 -0.4079125 -11.0999 148 2.0000 -0.4049596 -11.0195 149 2.0000 -0.4033711 -10.9763 150 2.0000 -0.4025733 -10.9546 151 2.0000 -0.3984190 -10.8415 152 2.0000 -0.3960126 -10.7761 153 2.0000 -0.3922243 -10.6730 154 2.0000 -0.3785537 -10.3010 155 2.0000 -0.3666798 -9.9779 156 1.0000 -0.3320607 -9.0358 (HOMO) 157 -0.2660260 -7.2389 (LUMO) 158 -0.2454580 -6.6793 159 -0.2431299 -6.6159 160 -0.2401340 -6.5344 161 -0.2337189 -6.3598 162 -0.2312317 -6.2921 163 -0.2309688 -6.2850 164 -0.2307430 -6.2788 165 -0.2301034 -6.2614 166 -0.2294444 -6.2435 167 -0.2270552 -6.1785 ... ... ... 310 1.9046240 51.8275 ------------------------------------------------------------- HL-Gap 0.0660347 Eh 1.7969 eV Fermi-level -0.3242068 Eh -8.8221 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.263 26.824 7.692 2 6 C 3.816 0.010 20.399 6.428 3 6 C 3.817 -0.014 20.817 6.493 4 7 N 3.509 -0.115 23.506 7.201 5 6 C 3.817 -0.017 20.866 6.501 6 6 C 3.869 0.003 20.492 6.437 7 7 N 2.677 -0.247 26.432 7.636 8 42 Mo 5.126 0.510 363.413 39.209 9 7 N 2.682 -0.251 26.531 7.650 10 6 C 3.885 0.004 20.455 6.430 11 6 C 3.793 -0.018 20.900 6.510 12 1 H 0.924 0.071 2.078 2.255 13 1 H 0.924 0.063 2.164 2.301 14 1 H 0.924 0.084 1.941 2.179 15 1 H 0.924 0.072 2.063 2.246 16 1 H 0.924 0.068 2.109 2.271 17 1 H 0.923 0.059 2.210 2.325 18 1 H 0.924 0.085 1.929 2.172 19 1 H 0.924 0.071 2.077 2.254 20 1 H 0.924 0.059 2.210 2.325 21 1 H 0.923 0.057 2.230 2.335 22 1 H 0.924 0.080 1.982 2.202 23 1 H 0.923 0.070 2.090 2.261 24 6 C 3.752 -0.116 22.789 6.808 25 6 C 3.960 0.059 19.516 6.277 26 6 C 3.806 -0.078 21.983 6.675 27 6 C 2.967 0.017 27.632 8.622 28 6 C 2.931 -0.034 28.853 8.809 29 6 C 2.922 -0.039 28.971 8.827 30 6 C 2.968 0.019 27.590 8.616 31 6 C 3.813 -0.071 21.848 6.653 32 6 C 2.969 0.016 27.645 8.624 33 6 C 2.924 -0.038 28.937 8.822 34 6 C 2.919 -0.031 28.765 8.795 35 6 C 2.919 -0.032 28.809 8.802 36 6 C 2.919 -0.031 28.773 8.796 37 6 C 2.924 -0.041 29.008 8.832 38 6 C 2.922 -0.038 28.951 8.824 39 6 C 2.922 -0.038 28.945 8.823 40 6 C 3.752 -0.118 22.825 6.813 41 6 C 3.869 0.054 19.623 6.299 42 6 C 3.808 -0.074 21.913 6.664 43 6 C 2.970 0.007 27.849 8.656 44 6 C 2.924 -0.041 29.009 8.833 45 6 C 2.924 -0.039 28.963 8.826 46 6 C 2.972 0.014 27.707 8.634 47 6 C 3.813 -0.068 21.788 6.644 48 6 C 2.972 0.017 27.638 8.623 49 6 C 2.924 -0.039 28.972 8.827 50 6 C 2.919 -0.032 28.795 8.800 51 6 C 2.920 -0.035 28.865 8.810 52 6 C 2.919 -0.032 28.805 8.801 53 6 C 2.925 -0.039 28.959 8.825 54 6 C 2.922 -0.042 29.032 8.836 55 6 C 2.924 -0.044 29.089 8.845 56 6 C 3.752 -0.116 22.790 6.808 57 6 C 3.917 0.057 19.557 6.285 58 6 C 3.807 -0.071 21.853 6.655 59 6 C 2.968 0.011 27.774 8.644 60 6 C 2.923 -0.042 29.046 8.838 61 6 C 2.923 -0.040 28.985 8.829 62 6 C 2.973 0.014 27.685 8.631 63 6 C 3.814 -0.070 21.835 6.651 64 6 C 2.973 0.017 27.633 8.623 65 6 C 2.924 -0.040 28.985 8.829 66 6 C 2.919 -0.032 28.805 8.801 67 6 C 2.920 -0.035 28.877 8.812 68 6 C 2.919 -0.032 28.805 8.801 69 6 C 2.925 -0.039 28.963 8.826 70 6 C 2.922 -0.041 29.018 8.834 71 6 C 2.924 -0.041 29.012 8.833 72 1 H 0.925 0.052 2.291 2.367 73 1 H 0.925 0.057 2.240 2.340 74 1 H 0.925 0.052 2.295 2.369 75 1 H 0.923 0.057 2.230 2.335 76 1 H 0.925 0.061 2.183 2.311 77 1 H 0.924 0.053 2.285 2.364 78 1 H 0.961 0.073 2.053 2.239 79 1 H 0.926 0.047 2.361 2.403 80 1 H 0.924 0.054 2.271 2.357 81 1 H 0.924 0.059 2.212 2.326 82 1 H 0.926 0.031 2.579 2.511 83 1 H 0.926 0.027 2.635 2.538 84 1 H 0.926 0.026 2.637 2.539 85 1 H 0.926 0.028 2.617 2.530 86 1 H 0.926 0.033 2.545 2.495 87 1 H 0.926 0.039 2.462 2.454 88 1 H 0.926 0.043 2.412 2.429 89 1 H 0.925 0.051 2.303 2.373 90 1 H 0.925 0.049 2.332 2.388 91 1 H 0.925 0.054 2.274 2.358 92 1 H 0.924 0.053 2.289 2.366 93 1 H 0.924 0.057 2.232 2.336 94 1 H 0.925 0.053 2.282 2.363 95 1 H 0.926 0.036 2.498 2.471 96 1 H 0.926 0.029 2.598 2.520 97 1 H 0.924 0.046 2.365 2.405 98 1 H 0.924 0.046 2.365 2.405 99 1 H 0.925 0.029 2.604 2.524 100 1 H 0.926 0.027 2.625 2.534 101 1 H 0.926 0.027 2.632 2.537 102 1 H 0.926 0.029 2.597 2.520 103 1 H 0.926 0.031 2.567 2.505 104 1 H 0.925 0.029 2.595 2.519 105 1 H 0.925 0.031 2.578 2.511 106 1 H 0.925 0.055 2.264 2.353 107 1 H 0.925 0.056 2.241 2.341 108 1 H 0.925 0.052 2.297 2.370 109 1 H 0.923 0.061 2.188 2.313 110 1 H 0.924 0.048 2.346 2.395 111 1 H 0.924 0.053 2.286 2.365 112 1 H 0.926 0.036 2.497 2.471 113 1 H 0.926 0.030 2.584 2.514 114 1 H 0.924 0.052 2.291 2.367 115 1 H 0.924 0.046 2.369 2.407 116 1 H 0.925 0.029 2.594 2.519 117 1 H 0.926 0.026 2.640 2.541 118 1 H 0.926 0.025 2.664 2.552 119 1 H 0.926 0.027 2.633 2.537 120 1 H 0.926 0.034 2.529 2.487 121 1 H 0.925 0.032 2.563 2.503 122 1 H 0.925 0.035 2.512 2.478 123 7 N 2.573 -0.440 31.533 8.340 124 1 H 0.861 0.161 1.331 1.807 125 1 H 0.861 0.160 1.337 1.811 Mol. C6AA /au·bohr⁶ : 175264.185824 Mol. C8AA /au·bohr⁸ : 4606836.851326 Mol. α(0) /au : 666.365967 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 3.317 -- 8 Mo 1.084 2 C 1.004 25 C 0.992 2 6 C 3.983 -- 1 N 1.004 3 C 0.986 20 H 0.950 21 H 0.947 3 6 C 3.969 -- 2 C 0.986 4 N 0.973 23 H 0.964 22 H 0.949 4 7 N 3.454 -- 3 C 0.973 11 C 0.970 5 C 0.966 8 Mo 0.382 5 6 C 3.967 -- 6 C 0.988 4 N 0.966 19 H 0.964 18 H 0.948 6 6 C 3.978 -- 7 N 0.992 5 C 0.988 16 H 0.957 17 H 0.940 7 7 N 3.369 -- 8 Mo 1.141 6 C 0.992 41 C 0.992 8 42 Mo 6.227 -- 123 N 1.144 7 N 1.141 9 N 1.117 1 N 1.084 4 N 0.382 78 H 0.101 9 7 N 3.349 -- 8 Mo 1.117 10 C 1.005 57 C 0.990 10 6 C 3.983 -- 9 N 1.005 11 C 0.974 12 H 0.956 13 H 0.934 11 6 C 3.964 -- 10 C 0.974 4 N 0.970 15 H 0.963 14 H 0.954 12 1 H 0.994 -- 10 C 0.956 13 1 H 0.994 -- 10 C 0.934 14 1 H 0.992 -- 11 C 0.954 15 1 H 0.993 -- 11 C 0.963 16 1 H 0.995 -- 6 C 0.957 17 1 H 0.995 -- 6 C 0.940 18 1 H 0.992 -- 5 C 0.948 19 1 H 0.994 -- 5 C 0.964 20 1 H 0.994 -- 2 C 0.950 21 1 H 0.994 -- 2 C 0.947 22 1 H 0.993 -- 3 C 0.949 23 1 H 0.994 -- 3 C 0.964 24 6 C 3.990 -- 25 C 0.996 74 H 0.983 73 H 0.981 72 H 0.980 25 6 C 3.979 -- 24 C 0.996 1 N 0.992 26 C 0.935 75 H 0.915 26 6 C 3.989 -- 27 C 1.016 76 H 0.971 77 H 0.947 25 C 0.935 27 6 C 3.987 -- 39 C 1.406 28 C 1.385 26 C 1.016 30 C 0.105 28 6 C 3.985 -- 29 C 1.447 27 C 1.385 78 H 0.857 38 C 0.104 29 6 C 3.989 -- 28 C 1.447 30 C 1.399 79 H 0.961 39 C 0.108 30 6 C 3.983 -- 38 C 1.411 29 C 1.399 31 C 1.009 27 C 0.105 31 6 C 3.995 -- 30 C 1.009 32 C 1.000 80 H 0.955 81 H 0.955 32 6 C 3.988 -- 37 C 1.413 33 C 1.411 31 C 1.000 35 C 0.110 33 6 C 3.992 -- 34 C 1.446 32 C 1.411 82 H 0.969 36 C 0.111 34 6 C 3.993 -- 33 C 1.446 35 C 1.437 83 H 0.971 37 C 0.111 35 6 C 3.992 -- 34 C 1.437 36 C 1.436 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 37 C 1.443 35 C 1.436 85 H 0.970 33 C 0.111 37 6 C 3.991 -- 36 C 1.443 32 C 1.413 86 H 0.969 34 C 0.111 38 6 C 3.989 -- 39 C 1.446 30 C 1.411 87 H 0.968 28 C 0.104 39 6 C 3.989 -- 38 C 1.446 27 C 1.406 88 H 0.968 29 C 0.108 40 6 C 3.989 -- 41 C 0.993 90 H 0.983 91 H 0.982 89 H 0.979 41 6 C 3.973 -- 40 C 0.993 7 N 0.992 42 C 0.951 92 H 0.920 42 6 C 3.989 -- 43 C 1.014 94 H 0.969 93 H 0.953 41 C 0.951 43 6 C 3.987 -- 55 C 1.409 44 C 1.404 42 C 1.014 46 C 0.105 44 6 C 3.989 -- 45 C 1.454 43 C 1.404 95 H 0.968 54 C 0.106 45 6 C 3.992 -- 44 C 1.454 46 C 1.406 96 H 0.970 55 C 0.110 46 6 C 3.986 -- 54 C 1.412 45 C 1.406 47 C 0.998 43 C 0.105 47 6 C 3.996 -- 48 C 0.999 46 C 0.998 97 H 0.964 98 H 0.962 48 6 C 3.988 -- 49 C 1.418 53 C 1.406 47 C 0.999 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.418 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.452 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.452 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.447 46 C 1.412 104 H 0.969 44 C 0.106 55 6 C 3.990 -- 54 C 1.447 43 C 1.409 105 H 0.966 45 C 0.110 56 6 C 3.989 -- 57 C 0.993 108 H 0.983 107 H 0.976 106 H 0.975 57 6 C 3.975 -- 56 C 0.993 9 N 0.990 58 C 0.945 109 H 0.913 58 6 C 3.991 -- 59 C 1.017 111 H 0.969 110 H 0.956 57 C 0.945 59 6 C 3.987 -- 71 C 1.407 60 C 1.403 58 C 1.017 62 C 0.105 60 6 C 3.989 -- 61 C 1.453 59 C 1.403 112 H 0.968 70 C 0.107 61 6 C 3.991 -- 60 C 1.453 62 C 1.406 113 H 0.970 71 C 0.108 62 6 C 3.986 -- 70 C 1.409 61 C 1.406 63 C 0.999 59 C 0.105 63 6 C 3.996 -- 62 C 0.999 64 C 0.994 115 H 0.967 114 H 0.957 64 6 C 3.987 -- 65 C 1.418 69 C 1.405 63 C 0.994 67 C 0.109 65 6 C 3.991 -- 66 C 1.439 64 C 1.418 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 67 C 1.444 65 C 1.439 117 H 0.971 69 C 0.112 67 6 C 3.991 -- 66 C 1.444 68 C 1.432 118 H 0.972 64 C 0.109 68 6 C 3.993 -- 69 C 1.452 67 C 1.432 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.452 64 C 1.405 120 H 0.968 66 C 0.112 70 6 C 3.990 -- 71 C 1.447 62 C 1.409 121 H 0.966 60 C 0.107 71 6 C 3.990 -- 70 C 1.447 59 C 1.407 122 H 0.957 61 C 0.108 72 1 H 0.997 -- 24 C 0.980 73 1 H 0.996 -- 24 C 0.981 74 1 H 0.997 -- 24 C 0.983 75 1 H 0.994 -- 25 C 0.915 76 1 H 0.995 -- 26 C 0.971 77 1 H 0.996 -- 26 C 0.947 78 1 H 0.994 -- 28 C 0.857 8 Mo 0.101 79 1 H 0.997 -- 29 C 0.961 80 1 H 0.997 -- 31 C 0.955 81 1 H 0.996 -- 31 C 0.955 82 1 H 0.999 -- 33 C 0.969 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.998 -- 38 C 0.968 88 1 H 0.998 -- 39 C 0.968 89 1 H 0.997 -- 40 C 0.979 90 1 H 0.997 -- 40 C 0.983 91 1 H 0.997 -- 40 C 0.982 92 1 H 0.996 -- 41 C 0.920 93 1 H 0.996 -- 42 C 0.953 94 1 H 0.997 -- 42 C 0.969 95 1 H 0.998 -- 44 C 0.968 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.997 -- 47 C 0.964 98 1 H 0.997 -- 47 C 0.962 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.966 106 1 H 0.996 -- 56 C 0.975 107 1 H 0.996 -- 56 C 0.976 108 1 H 0.996 -- 56 C 0.983 109 1 H 0.994 -- 57 C 0.913 110 1 H 0.997 -- 58 C 0.956 111 1 H 0.996 -- 58 C 0.969 112 1 H 0.998 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.970 114 1 H 0.997 -- 63 C 0.957 115 1 H 0.997 -- 63 C 0.967 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.968 121 1 H 0.999 -- 70 C 0.966 122 1 H 0.998 -- 71 C 0.957 123 7 N 3.211 -- 8 Mo 1.144 124 H 0.921 125 H 0.915 124 1 H 0.964 -- 123 N 0.921 125 1 H 0.964 -- 123 N 0.915 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -6.491 -9.879 4.814 full: -6.287 -9.617 5.062 31.911 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -20.967 93.249 72.282 -56.612 -78.357 -51.315 q+dip: -18.302 85.417 66.472 -54.422 -81.236 -48.170 full: -19.224 86.727 65.548 -55.365 -78.200 -46.324 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 880.0891919 center of mass at/Å : -2.7723618 -4.2039022 4.4558933 moments of inertia/u·Å² : 0.7642386E+04 0.2715161E+05 0.3084582E+05 rotational constants/cm⁻¹ : 0.2205808E-02 0.6208704E-03 0.5465128E-03 * 120 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4463946 2 6 C 3 6 C 1.5277504 3 6 C 4 7 N 1.4658432 4 7 N 5 6 C 1.4688995 5 6 C 6 6 C 1.5259341 6 6 C 7 7 N 1.4525530 1 7 N 8 42 Mo 1.9045670 7 7 N 8 42 Mo 1.9162736 8 42 Mo 9 7 N 1.9022034 9 7 N 10 6 C 1.4448449 4 7 N 11 6 C 1.4713853 10 6 C 11 6 C 1.5348010 10 6 C 12 1 H 1.0905713 10 6 C 13 1 H 1.0977882 11 6 C 14 1 H 1.0918332 11 6 C 15 1 H 1.0950912 6 6 C 16 1 H 1.0930703 6 6 C 17 1 H 1.1009503 5 6 C 18 1 H 1.0927756 5 6 C 19 1 H 1.0969781 2 6 C 20 1 H 1.0973998 2 6 C 21 1 H 1.1004518 3 6 C 22 1 H 1.0938354 3 6 C 23 1 H 1.0980129 1 7 N 25 6 C 1.4521984 24 6 C 25 6 C 1.5326591 27 6 C 28 6 C 1.3938529 28 6 C 29 6 C 1.3838244 29 6 C 30 6 C 1.3914276 32 6 C 33 6 C 1.3901485 33 6 C 34 6 C 1.3842479 34 6 C 35 6 C 1.3851844 35 6 C 36 6 C 1.3852775 32 6 C 37 6 C 1.3896037 36 6 C 37 6 C 1.3845331 30 6 C 38 6 C 1.3888919 27 6 C 39 6 C 1.3903313 38 6 C 39 6 C 1.3838523 7 7 N 41 6 C 1.4473772 40 6 C 41 6 C 1.5322037 43 6 C 44 6 C 1.3897497 44 6 C 45 6 C 1.3818178 45 6 C 46 6 C 1.3899432 48 6 C 49 6 C 1.3880904 49 6 C 50 6 C 1.3850372 50 6 C 51 6 C 1.3840292 51 6 C 52 6 C 1.3855686 48 6 C 53 6 C 1.3905582 52 6 C 53 6 C 1.3828069 46 6 C 54 6 C 1.3883123 43 6 C 55 6 C 1.3892719 54 6 C 55 6 C 1.3833452 9 7 N 57 6 C 1.4515035 56 6 C 57 6 C 1.5324081 59 6 C 60 6 C 1.3906107 60 6 C 61 6 C 1.3824124 61 6 C 62 6 C 1.3896124 64 6 C 65 6 C 1.3877810 65 6 C 66 6 C 1.3850201 66 6 C 67 6 C 1.3840184 67 6 C 68 6 C 1.3857110 64 6 C 69 6 C 1.3903057 68 6 C 69 6 C 1.3825739 62 6 C 70 6 C 1.3884879 59 6 C 71 6 C 1.3894501 70 6 C 71 6 C 1.3830681 24 6 C 72 1 H 1.0877838 24 6 C 73 1 H 1.0865055 24 6 C 74 1 H 1.0873581 25 6 C 75 1 H 1.1036856 26 6 C 76 1 H 1.0901795 26 6 C 77 1 H 1.0938386 28 6 C 78 1 H 1.0996155 29 6 C 79 1 H 1.0804861 31 6 C 80 1 H 1.0943159 31 6 C 81 1 H 1.0941134 33 6 C 82 1 H 1.0808729 34 6 C 83 1 H 1.0808026 35 6 C 84 1 H 1.0802910 36 6 C 85 1 H 1.0810638 37 6 C 86 1 H 1.0811529 38 6 C 87 1 H 1.0805833 39 6 C 88 1 H 1.0804356 40 6 C 89 1 H 1.0879422 40 6 C 90 1 H 1.0869926 40 6 C 91 1 H 1.0863105 41 6 C 92 1 H 1.0979134 42 6 C 93 1 H 1.0946168 42 6 C 94 1 H 1.0901401 44 6 C 95 1 H 1.0805919 45 6 C 96 1 H 1.0807036 47 6 C 97 1 H 1.0928834 47 6 C 98 1 H 1.0932081 49 6 C 99 1 H 1.0815667 50 6 C 100 1 H 1.0808839 51 6 C 101 1 H 1.0804958 52 6 C 102 1 H 1.0808082 53 6 C 103 1 H 1.0809772 54 6 C 104 1 H 1.0814183 55 6 C 105 1 H 1.0818781 56 6 C 106 1 H 1.0872130 56 6 C 107 1 H 1.0860366 56 6 C 108 1 H 1.0873162 57 6 C 109 1 H 1.1028864 58 6 C 110 1 H 1.0942937 58 6 C 111 1 H 1.0910466 60 6 C 112 1 H 1.0806050 61 6 C 113 1 H 1.0807896 63 6 C 114 1 H 1.0922514 63 6 C 115 1 H 1.0919303 65 6 C 116 1 H 1.0815147 66 6 C 117 1 H 1.0809209 67 6 C 118 1 H 1.0805608 68 6 C 119 1 H 1.0809782 69 6 C 120 1 H 1.0803942 70 6 C 121 1 H 1.0814497 71 6 C 122 1 H 1.0818439 8 42 Mo 123 7 N 1.9396358 (max) 123 7 N 124 1 H 1.0186170 (min) 123 7 N 125 1 H 1.0216549 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0881461 1.1036856 1.0802910 6 C 6 C 42 1.4074884 1.5348010 1.3818178 1 H 7 N 2 1.0201359 1.0216549 1.0186170 6 C 7 N 9 1.4556666 1.4713853 1.4448449 7 N 42 Mo 4 1.9156700 1.9396358 1.9022034 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -6.84 5.78 7.14 11.27 12.00 14.61 eigval : 18.27 20.47 24.64 29.58 31.39 34.80 eigval : 38.08 40.75 42.41 48.99 53.66 58.18 eigval : 63.78 68.49 69.45 78.11 90.38 93.54 eigval : 105.11 115.53 135.77 141.97 150.21 151.66 eigval : 160.89 164.29 166.63 172.10 180.91 186.51 eigval : 196.39 203.68 208.32 217.49 220.46 226.11 eigval : 229.36 245.79 252.17 259.42 270.25 275.91 eigval : 280.41 287.61 290.75 295.50 297.50 312.08 eigval : 319.69 322.77 334.38 346.58 351.62 360.51 eigval : 365.25 368.15 372.18 372.96 374.35 375.50 eigval : 380.40 383.06 385.81 389.37 395.89 400.38 eigval : 416.93 424.03 424.39 432.56 434.21 446.53 eigval : 448.16 455.01 467.12 493.83 494.27 494.75 eigval : 518.50 525.39 535.87 546.99 557.08 572.54 eigval : 574.50 577.53 587.52 590.59 591.10 591.45 eigval : 599.36 610.18 611.68 612.11 624.13 628.62 eigval : 646.78 651.51 652.24 657.71 663.09 667.52 eigval : 681.87 702.65 707.41 740.26 742.71 744.26 eigval : 755.41 765.01 787.32 794.98 803.28 811.59 eigval : 815.41 825.43 836.23 837.77 842.33 851.36 eigval : 856.51 862.44 866.69 874.02 878.27 878.34 eigval : 878.67 879.61 880.11 883.99 888.11 889.70 eigval : 897.04 900.64 901.08 902.87 907.54 910.88 eigval : 913.10 916.27 923.64 928.31 928.89 929.54 eigval : 929.71 929.75 930.77 931.96 932.45 932.78 eigval : 933.90 935.71 937.91 943.28 964.68 970.61 eigval : 983.70 986.87 987.14 987.28 989.61 994.90 eigval : 1017.99 1018.62 1021.29 1032.87 1036.18 1039.36 eigval : 1044.58 1061.79 1067.08 1068.11 1076.70 1082.60 eigval : 1084.79 1085.21 1085.48 1086.15 1092.28 1094.84 eigval : 1098.36 1116.44 1116.78 1121.64 1122.70 1131.28 eigval : 1136.10 1137.71 1138.06 1150.09 1151.01 1152.52 eigval : 1154.04 1163.22 1167.31 1181.73 1183.06 1183.93 eigval : 1186.12 1190.19 1191.59 1195.08 1198.25 1198.88 eigval : 1199.24 1201.45 1202.25 1202.56 1208.59 1209.59 eigval : 1211.36 1214.70 1214.81 1221.91 1225.63 1226.34 eigval : 1226.62 1233.77 1238.98 1246.38 1247.53 1254.22 eigval : 1262.45 1264.39 1271.36 1272.52 1275.72 1276.48 eigval : 1286.15 1287.09 1290.58 1291.28 1295.73 1298.02 eigval : 1301.07 1302.11 1305.56 1305.67 1313.20 1314.13 eigval : 1320.10 1322.13 1323.38 1324.25 1324.63 1325.31 eigval : 1327.74 1327.88 1330.70 1331.00 1337.19 1345.23 eigval : 1395.67 1401.06 1403.35 1411.20 1418.64 1419.07 eigval : 1438.63 1440.19 1440.90 1447.21 1450.15 1456.25 eigval : 1459.53 1462.59 1462.98 1463.01 1463.51 1464.34 eigval : 1467.15 1474.75 1478.82 1479.78 1480.29 1482.72 eigval : 1483.39 1487.27 1491.81 1496.26 1496.57 1499.62 eigval : 1499.87 1504.62 1506.83 1571.61 1577.44 1583.19 eigval : 1583.39 1588.19 1591.44 1591.47 1600.00 1602.43 eigval : 1602.86 1603.06 1609.78 1610.50 2815.02 2823.30 eigval : 2829.37 2845.08 2852.87 2892.79 2894.53 2903.64 eigval : 2907.88 2914.71 2933.53 2941.95 2943.07 2947.13 eigval : 2948.55 2954.43 2957.53 2960.01 2960.61 2969.94 eigval : 2974.46 2975.27 2979.54 2980.87 2986.17 2992.82 eigval : 2994.94 2999.57 3028.41 3031.21 3033.54 3039.01 eigval : 3039.53 3042.10 3048.44 3049.90 3051.55 3051.57 eigval : 3055.16 3059.37 3059.73 3063.90 3064.32 3064.73 eigval : 3066.46 3067.96 3069.00 3069.88 3070.09 3070.24 eigval : 3071.03 3072.40 3073.68 3075.22 3076.75 3078.73 eigval : 3081.43 3082.42 3082.47 3084.63 3086.51 3086.68 eigval : 3088.78 3283.39 3327.24 reduced masses (amu) 1: 13.87 2: 19.75 3: 15.14 4: 17.43 5: 13.76 6: 16.21 7: 16.69 8: 14.67 9: 11.27 10: 10.69 11: 11.08 12: 11.90 13: 11.37 14: 11.87 15: 12.82 16: 12.14 17: 11.11 18: 11.47 19: 11.80 20: 18.97 21: 13.67 22: 14.97 23: 10.42 24: 11.10 25: 11.84 26: 10.51 27: 10.66 28: 11.92 29: 10.32 30: 13.33 31: 10.05 32: 13.25 33: 12.21 34: 16.58 35: 17.94 36: 11.61 37: 12.79 38: 16.69 39: 10.09 40: 18.49 41: 12.52 42: 17.75 43: 20.00 44: 9.52 45: 10.08 46: 7.75 47: 10.47 48: 9.48 49: 21.22 50: 12.49 51: 12.41 52: 12.22 53: 8.70 54: 8.46 55: 15.57 56: 10.67 57: 8.15 58: 10.12 59: 9.26 60: 12.03 61: 11.65 62: 8.46 63: 12.89 64: 10.15 65: 14.94 66: 8.20 67: 11.13 68: 8.88 69: 8.91 70: 9.04 71: 9.83 72: 16.48 73: 8.26 74: 9.04 75: 9.07 76: 9.02 77: 10.08 78: 10.10 79: 8.13 80: 10.57 81: 12.44 82: 10.49 83: 9.82 84: 9.91 85: 10.10 86: 12.24 87: 10.86 88: 10.39 89: 9.75 90: 10.17 91: 15.09 92: 13.69 93: 10.76 94: 16.80 95: 14.34 96: 9.92 97: 10.17 98: 10.08 99: 11.80 100: 11.18 101: 11.23 102: 11.17 103: 11.30 104: 10.89 105: 11.02 106: 11.09 107: 5.16 108: 4.92 109: 10.45 110: 10.69 111: 10.70 112: 10.23 113: 10.11 114: 9.63 115: 10.78 116: 9.93 117: 9.36 118: 6.14 119: 5.24 120: 4.69 121: 5.78 122: 7.09 123: 6.44 124: 6.86 125: 8.71 126: 7.64 127: 8.82 128: 10.15 129: 9.16 130: 8.57 131: 7.90 132: 8.69 133: 4.29 134: 7.93 135: 7.24 136: 3.40 137: 3.51 138: 3.40 139: 8.93 140: 3.80 141: 3.34 142: 8.32 143: 8.66 144: 8.10 145: 4.12 146: 3.81 147: 4.23 148: 5.46 149: 5.27 150: 3.32 151: 5.60 152: 2.95 153: 3.06 154: 5.94 155: 4.09 156: 3.93 157: 4.13 158: 4.06 159: 3.26 160: 7.50 161: 4.88 162: 4.18 163: 4.13 164: 4.62 165: 4.99 166: 4.14 167: 7.89 168: 7.53 169: 8.45 170: 10.77 171: 10.68 172: 10.80 173: 7.62 174: 7.40 175: 8.51 176: 8.59 177: 8.72 178: 7.31 179: 6.74 180: 6.98 181: 7.29 182: 6.72 183: 7.39 184: 6.47 185: 6.59 186: 6.98 187: 6.81 188: 6.84 189: 6.83 190: 7.95 191: 6.85 192: 7.60 193: 7.75 194: 4.14 195: 4.19 196: 6.50 197: 4.31 198: 6.64 199: 3.31 200: 2.78 201: 3.25 202: 5.77 203: 2.29 204: 3.89 205: 2.78 206: 8.74 207: 10.17 208: 1.30 209: 1.30 210: 1.32 211: 4.07 212: 4.47 213: 4.34 214: 2.82 215: 4.08 216: 1.96 217: 2.38 218: 2.23 219: 2.39 220: 2.33 221: 5.14 222: 5.10 223: 5.49 224: 6.71 225: 5.06 226: 7.27 227: 5.04 228: 7.96 229: 7.75 230: 4.38 231: 6.02 232: 7.51 233: 6.59 234: 7.01 235: 5.86 236: 4.15 237: 4.57 238: 5.86 239: 7.25 240: 5.78 241: 3.71 242: 4.06 243: 3.32 244: 3.75 245: 4.11 246: 3.87 247: 4.80 248: 4.31 249: 6.40 250: 5.88 251: 4.73 252: 4.03 253: 6.24 254: 7.94 255: 10.05 256: 9.47 257: 7.26 258: 8.71 259: 5.93 260: 5.49 261: 10.77 262: 9.90 263: 4.13 264: 4.04 265: 3.12 266: 3.04 267: 3.07 268: 9.28 269: 9.39 270: 9.34 271: 8.59 272: 8.64 273: 8.67 274: 1.92 275: 2.23 276: 1.93 277: 1.93 278: 2.13 279: 2.21 280: 2.17 281: 2.05 282: 2.03 283: 1.86 284: 1.86 285: 8.93 286: 8.86 287: 8.96 288: 1.85 289: 1.68 290: 1.60 291: 9.45 292: 1.58 293: 1.61 294: 9.58 295: 9.53 296: 1.76 297: 1.69 298: 11.45 299: 2.15 300: 11.54 301: 11.54 302: 11.47 303: 11.47 304: 11.46 305: 11.51 306: 11.49 307: 11.50 308: 11.48 309: 11.52 310: 11.53 311: 1.75 312: 1.81 313: 1.74 314: 1.76 315: 1.85 316: 1.74 317: 1.75 318: 1.73 319: 1.59 320: 1.74 321: 1.75 322: 1.75 323: 1.97 324: 1.77 325: 1.78 326: 1.67 327: 1.97 328: 1.49 329: 1.71 330: 1.49 331: 1.99 332: 1.72 333: 1.47 334: 1.72 335: 1.70 336: 1.69 337: 1.72 338: 1.70 339: 1.78 340: 1.90 341: 1.91 342: 1.68 343: 1.70 344: 1.88 345: 1.57 346: 1.50 347: 1.74 348: 1.60 349: 1.78 350: 1.78 351: 1.77 352: 1.77 353: 1.76 354: 1.75 355: 1.76 356: 1.86 357: 1.78 358: 1.78 359: 1.84 360: 1.82 361: 1.86 362: 1.78 363: 1.84 364: 1.87 365: 1.87 366: 1.86 367: 1.88 368: 1.84 369: 1.88 370: 1.87 371: 1.92 372: 1.91 373: 1.92 374: 1.82 375: 1.77 IR intensities (km·mol⁻¹) 1: 0.19 2: 1.06 3: 0.31 4: 0.89 5: 0.73 6: 0.89 7: 0.25 8: 0.19 9: 0.10 10: 0.13 11: 0.05 12: 0.26 13: 0.22 14: 0.32 15: 0.57 16: 0.26 17: 0.47 18: 0.46 19: 0.56 20: 1.16 21: 0.24 22: 1.43 23: 0.21 24: 0.43 25: 0.10 26: 0.16 27: 0.29 28: 0.11 29: 0.44 30: 0.38 31: 0.85 32: 6.21 33: 6.72 34: 6.75 35: 1.73 36: 1.57 37: 0.63 38: 0.79 39: 0.28 40: 1.48 41: 1.19 42: 0.57 43: 0.94 44: 0.31 45: 0.22 46: 0.70 47: 0.47 48: 0.84 49: 2.90 50: 1.03 51: 1.06 52: 1.02 53: 2.75 54: 4.04 55: 4.22 56: 6.28 57: 2.04 58: 2.86 59: 1.54 60: 5.83 61: 2.64 62: 1.15 63: 7.94 64: 0.80 65: 11.87 66: 0.41 67: 16.82 68: 0.52 69: 0.18 70: 0.07 71: 3.22 72: 16.66 73: 1.45 74: 0.85 75: 8.95 76: 0.89 77: 14.37 78: 7.43 79: 4.77 80: 7.37 81: 10.60 82: 12.34 83: 0.02 84: 17.63 85: 3.07 86: 17.69 87: 11.13 88: 0.88 89: 4.10 90: 2.61 91: 40.68 92: 14.50 93: 7.49 94: 44.98 95: 44.89 96: 2.80 97: 4.59 98: 6.96 99: 16.02 100: 0.74 101: 0.92 102: 0.62 103: 11.90 104: 9.00 105: 3.11 106: 1.80 107:128.47 108:137.73 109: 13.61 110: 18.48 111: 16.31 112: 0.87 113: 1.98 114: 6.46 115: 2.51 116: 7.03 117: 3.81 118: 31.96 119: 1.92 120: 21.59 121: 18.56 122: 9.34 123: 8.29 124: 15.30 125: 3.73 126: 8.75 127: 4.07 128: 0.92 129: 14.16 130: 8.68 131: 8.12 132: 14.91 133: 6.11 134: 10.80 135: 9.80 136: 0.02 137: 0.15 138: 0.08 139: 0.68 140: 1.17 141: 0.07 142: 2.71 143: 3.82 144: 1.90 145: 0.60 146: 1.74 147: 3.12 148: 2.68 149: 2.31 150: 4.30 151: 4.10 152: 0.38 153: 0.89 154: 8.30 155: 0.59 156: 0.33 157: 3.35 158: 0.23 159: 0.03 160: 4.44 161: 6.42 162: 0.75 163: 0.26 164: 3.61 165: 0.89 166: 2.44 167: 21.38 168: 10.45 169: 28.83 170: 6.40 171: 1.40 172: 2.26 173: 19.77 174: 9.39 175: 4.89 176: 0.92 177: 5.90 178: 2.79 179: 13.68 180: 13.23 181: 8.92 182: 16.58 183: 5.58 184: 7.33 185: 35.72 186: 6.38 187: 0.17 188: 1.63 189: 0.63 190: 27.09 191: 19.93 192: 24.23 193: 32.91 194: 2.12 195: 0.65 196: 11.19 197: 0.84 198: 7.16 199: 1.34 200: 0.86 201: 3.95 202: 39.68 203: 2.99 204: 22.53 205: 13.51 206: 50.79 207: 20.74 208: 0.03 209: 0.05 210: 0.11 211: 13.88 212: 22.20 213: 2.09 214: 13.74 215: 23.90 216: 2.04 217: 4.65 218: 10.84 219: 8.38 220: 10.21 221: 0.56 222: 52.94 223: 27.21 224: 22.15 225: 0.29 226: 22.14 227: 18.30 228: 24.89 229: 14.47 230: 26.65 231: 22.14 232: 0.21 233: 15.36 234: 2.09 235: 2.42 236: 6.01 237: 14.68 238: 6.34 239: 4.10 240: 13.59 241: 2.26 242: 4.15 243: 0.89 244: 7.20 245: 5.28 246: 21.35 247: 13.65 248: 31.38 249: 15.08 250: 0.13 251: 2.26 252: 33.42 253: 0.97 254: 2.87 255: 4.91 256: 4.37 257: 19.11 258: 2.68 259: 7.24 260: 17.62 261: 2.68 262: 5.80 263: 1.51 264: 3.48 265: 4.08 266: 6.10 267: 4.75 268: 0.53 269: 3.04 270: 1.62 271: 2.74 272: 1.79 273: 2.33 274: 6.79 275: 3.97 276: 0.93 277: 4.78 278: 0.53 279: 0.79 280: 0.36 281: 0.71 282: 0.60 283: 1.43 284: 2.27 285: 0.36 286: 14.70 287: 7.59 288: 0.74 289: 3.55 290: 0.71 291: 30.27 292: 3.66 293: 1.39 294: 40.37 295: 19.61 296: 4.86 297: 2.81 298: 0.67 299: 45.59 300: 0.50 301: 0.43 302: 0.09 303: 0.13 304: 0.12 305: 14.15 306: 21.28 307: 3.58 308: 15.55 309: 1.15 310: 0.77 311:117.41 312:312.19 313: 65.87 314: 35.45 315: 32.95 316: 29.64 317: 23.26 318: 12.39 319: 87.05 320: 47.17 321: 34.46 322: 46.61 323: 24.51 324: 53.44 325: 50.22 326: 25.48 327: 36.39 328: 50.36 329: 14.03 330: 66.04 331: 17.72 332: 9.16 333: 51.41 334: 10.71 335: 47.73 336: 18.93 337: 40.48 338: 39.80 339: 32.91 340: 37.13 341: 34.79 342: 27.69 343: 39.93 344: 33.96 345: 35.43 346: 22.94 347: 41.47 348: 42.22 349: 50.77 350: 27.62 351: 21.50 352: 13.40 353: 1.02 354: 9.25 355: 8.25 356:129.82 357: 31.03 358: 36.37 359:118.85 360: 59.61 361: 84.68 362: 19.37 363: 72.55 364:162.53 365:218.36 366:102.66 367: 86.82 368: 36.02 369: 54.47 370: 34.76 371: 63.43 372: 48.11 373: 65.00 374: 15.24 375: 8.26 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 6.8359822447228122 ................................................... : SETUP : :.................................................: : # frequencies 369 : : # 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 6.84 -2.61383 ( 0.03%) -1.64599 ( 99.97%) -1.64632 2 5.78 -2.71354 ( 0.02%) -1.69584 ( 99.98%) -1.69602 3 7.14 -2.58779 ( 0.04%) -1.63296 ( 99.96%) -1.63336 4 11.27 -2.31785 ( 0.26%) -1.49799 ( 99.74%) -1.50010 5 12.00 -2.28025 ( 0.33%) -1.47918 ( 99.67%) -1.48184 6 14.61 -2.16413 ( 0.72%) -1.42111 ( 99.28%) -1.42648 7 18.27 -2.03159 ( 1.75%) -1.35480 ( 98.25%) -1.36665 8 20.47 -1.96421 ( 2.73%) -1.32109 ( 97.27%) -1.33867 9 24.64 -1.85446 ( 5.57%) -1.26616 ( 94.43%) -1.29893 10 29.58 -1.74645 ( 10.91%) -1.21208 ( 89.09%) -1.27037 11 31.39 -1.71134 ( 13.44%) -1.19450 ( 86.56%) -1.26395 12 34.80 -1.65034 ( 19.00%) -1.16393 ( 81.00%) -1.25635 13 38.08 -1.59701 ( 25.18%) -1.13720 ( 74.82%) -1.25298 14 40.75 -1.55704 ( 30.61%) -1.11716 ( 69.39%) -1.25181 15 42.41 -1.53343 ( 34.11%) -1.10531 ( 65.89%) -1.25134 16 48.99 -1.44838 ( 47.95%) -1.06261 ( 52.05%) -1.24760 17 53.66 -1.39466 ( 57.02%) -1.03562 ( 42.98%) -1.24034 18 58.18 -1.34702 ( 64.71%) -1.01165 ( 35.29%) -1.22866 19 63.78 -1.29300 ( 72.58%) -0.98445 ( 27.42%) -1.20840 20 68.49 -1.25114 ( 77.88%) -0.96334 ( 22.12%) -1.18747 21 69.45 -1.24298 ( 78.82%) -0.95922 ( 21.18%) -1.18288 22 78.11 -1.17406 ( 85.62%) -0.92440 ( 14.38%) -1.13817 23 90.38 -1.08880 ( 91.44%) -0.88118 ( 8.56%) -1.07101 24 93.54 -1.06876 ( 92.45%) -0.87099 ( 7.55%) -1.05383 25 105.11 -1.00096 ( 95.13%) -0.83644 ( 4.87%) -0.99295 26 115.53 -0.94626 ( 96.61%) -0.80844 ( 3.39%) -0.94159 27 135.77 -0.85350 ( 98.19%) -0.76063 ( 1.81%) -0.85183 28 141.97 -0.82800 ( 98.48%) -0.74739 ( 1.52%) -0.82678 29 150.21 -0.79594 ( 98.79%) -0.73068 ( 1.21%) -0.79514 30 151.66 -0.79047 ( 98.83%) -0.72783 ( 1.17%) -0.78974 31 160.89 -0.75710 ( 99.08%) -0.71034 ( 0.92%) -0.75667 32 164.29 -0.74533 ( 99.15%) -0.70414 ( 0.85%) -0.74498 33 166.63 -0.73737 ( 99.20%) -0.69995 ( 0.80%) -0.73707 34 172.10 -0.71925 ( 99.29%) -0.69037 ( 0.71%) -0.71905 35 180.91 -0.69141 ( 99.42%) -0.67559 ( 0.58%) -0.69132 36 186.51 -0.67449 ( 99.49%) -0.66656 ( 0.51%) -0.67445 37 196.39 -0.64600 ( 99.58%) -0.65127 ( 0.42%) -0.64602 38 203.68 -0.62600 ( 99.64%) -0.64047 ( 0.36%) -0.62605 39 208.32 -0.61370 ( 99.67%) -0.63380 ( 0.33%) -0.61376 40 217.49 -0.59030 ( 99.72%) -0.62103 ( 0.28%) -0.59038 41 220.46 -0.58297 ( 99.74%) -0.61701 ( 0.26%) -0.58306 42 226.11 -0.56935 ( 99.76%) -0.60952 ( 0.24%) -0.56944 43 229.36 -0.56170 ( 99.77%) -0.60530 ( 0.23%) -0.56180 44 245.79 -0.52491 ( 99.83%) -0.58480 ( 0.17%) -0.52501 45 252.17 -0.51142 ( 99.85%) -0.57720 ( 0.15%) -0.51153 46 259.42 -0.49661 ( 99.86%) -0.56881 ( 0.14%) -0.49671 47 270.25 -0.47543 ( 99.88%) -0.55669 ( 0.12%) -0.47553 48 275.91 -0.46479 ( 99.89%) -0.55056 ( 0.11%) -0.46488 49 280.41 -0.45652 ( 99.90%) -0.54576 ( 0.10%) -0.45661 50 287.61 -0.44364 ( 99.91%) -0.53825 ( 0.09%) -0.44372 51 290.75 -0.43816 ( 99.91%) -0.53503 ( 0.09%) -0.43825 52 295.50 -0.43001 ( 99.92%) -0.53023 ( 0.08%) -0.43009 53 297.50 -0.42663 ( 99.92%) -0.52823 ( 0.08%) -0.42671 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.373E+31 34934.239 209.723 223.005 ROT 0.193E+09 888.752 2.981 40.897 INT 0.721E+39 35822.992 212.704 263.902 TR 0.253E+29 1481.254 4.968 46.180 TOT 37304.2456 217.6725 310.0819 1297.3826 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.594481E-01 0.110600E+01 0.147330E+00 0.958672E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.377724862369 Eh :: ::.................................................:: :: total energy -165.336396654483 Eh :: :: zero point energy 1.046553595812 Eh :: :: G(RRHO) w/o ZPVE -0.087881803699 Eh :: :: G(RRHO) contrib. 0.958671792114 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 -165.336396654483 Eh | | TOTAL ENTHALPY -164.230394959217 Eh | | TOTAL FREE ENERGY -164.377724862369 Eh | | GRADIENT NORM 0.000238724855 Eh/α | | HOMO-LUMO GAP 1.796895937359 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:00.349 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 25.538 sec * cpu-time: 0 d, 0 h, 11 min, 4.725 sec * ratio c/w: 7.771 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.201 sec * cpu-time: 0 d, 0 h, 0 min, 1.609 sec * ratio c/w: 7.988 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 18.740 sec * cpu-time: 0 d, 0 h, 2 min, 28.937 sec * ratio c/w: 7.947 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 5.940 sec * cpu-time: 0 d, 0 h, 8 min, 32.357 sec * ratio c/w: 7.770 speedup