----------------------------------------------------------- | ===================== | | 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 09:49:39.888 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node310 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 259 : : # atomic orbitals 255 : : # shells 147 : : # electrons 251 : : 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 -137.8560952 -0.137856E+03 0.858E-05 0.61 0.0 T 2 -137.8560952 0.117382E-09 0.144E-04 0.61 70.7 T 3 -137.8560952 -0.237549E-09 0.472E-05 0.61 215.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0641941 -28.9582 ... ... ... ... 120 2.0000 -0.4058714 -11.0443 121 2.0000 -0.3972771 -10.8105 122 2.0000 -0.3820223 -10.3954 123 2.0000 -0.3787608 -10.3066 124 2.0000 -0.3761356 -10.2352 125 2.0000 -0.3577541 -9.7350 126 1.0000 -0.2996615 -8.1542 (HOMO) 127 0.0000 -0.2773100 -7.5460 (LUMO) 128 -0.2556408 -6.9563 129 -0.2527047 -6.8764 130 -0.2480002 -6.7484 131 -0.2447844 -6.6609 ... ... ... 255 1.5402676 41.9128 ------------------------------------------------------------- HL-Gap 0.0223515 Eh 0.6082 eV Fermi-level -0.3085968 Eh -8.3973 eV SCC (total) 0 d, 0 h, 0 min, 0.136 sec SCC setup ... 0 min, 0.004 sec ( 2.824%) Dispersion ... 0 min, 0.003 sec ( 2.487%) classical contributions ... 0 min, 0.000 sec ( 0.336%) integral evaluation ... 0 min, 0.018 sec ( 13.560%) iterations ... 0 min, 0.047 sec ( 34.464%) molecular gradient ... 0 min, 0.061 sec ( 45.141%) printout ... 0 min, 0.002 sec ( 1.159%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -136.131501530060 Eh :: :: total w/o Gsasa/hb -136.086958759817 Eh :: :: gradient norm 0.073279955360 Eh/a0 :: :: HOMO-LUMO gap 0.608216565914 eV :: ::.................................................:: :: SCC energy -137.856095174604 Eh :: :: -> isotropic ES 0.166181631837 Eh :: :: -> anisotropic ES 0.007574673916 Eh :: :: -> anisotropic XC 0.086258488154 Eh :: :: -> dispersion -0.131283086687 Eh :: :: -> Gsolv -0.095109913022 Eh :: :: -> Gelec -0.050567142780 Eh :: :: -> Gsasa -0.049066650114 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.718951895504 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000868082 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : 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 1.1194047537443477E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.011246 0.011253 0.011293 0.011320 0.011440 0.011487 0.011638 0.011652 0.011898 0.012025 0.012085 Highest eigenvalues 1.889666 1.889936 1.890688 1.949137 1.950621 1.951251 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -137.8560952 -0.137856E+03 0.408E-05 0.61 0.0 T 2 -137.8560952 0.696332E-11 0.626E-05 0.61 162.3 T 3 -137.8560952 -0.222826E-10 0.244E-05 0.61 416.1 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.061 sec * total energy : -136.1315015 Eh change -0.2336265E-10 Eh gradient norm : 0.0732799 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3583699 α lambda -0.1709807E-01 maximum displ.: 0.1172381 α in ANC's #71, #70, #73, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -137.9384227 -0.137938E+03 0.272E-01 0.57 0.0 T 2 -137.9381316 0.291095E-03 0.470E-01 0.57 1.0 T 3 -137.9388535 -0.721896E-03 0.109E-01 0.57 1.0 T 4 -137.9388171 0.364142E-04 0.943E-02 0.57 1.0 T 5 -137.9388787 -0.616433E-04 0.532E-02 0.57 1.0 T 6 -137.9388935 -0.147403E-04 0.141E-02 0.57 1.0 T 7 -137.9388938 -0.363809E-06 0.135E-02 0.57 1.0 T 8 -137.9388954 -0.151048E-05 0.460E-03 0.57 2.2 T 9 -137.9388954 -0.904581E-07 0.422E-03 0.57 2.4 T 10 -137.9388959 -0.431587E-06 0.269E-03 0.57 3.8 T 11 -137.9388961 -0.187564E-06 0.200E-03 0.57 5.1 T 12 -137.9388962 -0.883629E-07 0.192E-03 0.57 5.3 T 13 -137.9388962 -0.766882E-07 0.622E-04 0.57 16.3 T 14 -137.9388962 -0.857165E-08 0.457E-04 0.57 22.2 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.061 sec * total energy : -136.1430591 Eh change -0.1155754E-01 Eh gradient norm : 0.0289907 Eh/α predicted -0.9647783E-02 ( -16.52%) displ. norm : 0.3369079 α lambda -0.5099058E-02 maximum displ.: 0.0894969 α in ANC's #21, #42, #73, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -137.9812353 -0.137981E+03 0.166E-01 0.58 0.0 T 2 -137.9808609 0.374487E-03 0.383E-01 0.58 1.0 T 3 -137.9813958 -0.534948E-03 0.444E-02 0.58 1.0 T 4 -137.9813827 0.131051E-04 0.374E-02 0.58 1.0 T 5 -137.9813992 -0.165316E-04 0.238E-02 0.58 1.0 T 6 -137.9814025 -0.323262E-05 0.135E-02 0.58 1.0 T 7 -137.9814047 -0.221547E-05 0.530E-03 0.58 1.9 T 8 -137.9814050 -0.295673E-06 0.358E-03 0.58 2.8 T 9 -137.9814049 0.845691E-07 0.291E-03 0.58 3.5 T 10 -137.9814052 -0.324382E-06 0.171E-03 0.58 5.9 T 11 -137.9814053 -0.696740E-07 0.148E-03 0.58 6.9 T 12 -137.9814053 -0.616706E-07 0.109E-03 0.58 9.3 T 13 -137.9814054 -0.250861E-07 0.326E-04 0.58 31.1 T 14 -137.9814054 -0.197900E-08 0.210E-04 0.58 48.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.061 sec * total energy : -136.1461705 Eh change -0.3111455E-02 Eh gradient norm : 0.0138312 Eh/α predicted -0.2841736E-02 ( -8.67%) displ. norm : 0.2455134 α lambda -0.1176212E-02 maximum displ.: 0.0947430 α in ANC's #21, #13, #42, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -137.9863743 -0.137986E+03 0.137E-01 0.59 0.0 T 2 -137.9860603 0.313974E-03 0.345E-01 0.59 1.0 T 3 -137.9864497 -0.389329E-03 0.258E-02 0.59 1.0 T 4 -137.9864477 0.194640E-05 0.213E-02 0.59 1.0 T 5 -137.9864511 -0.339580E-05 0.964E-03 0.59 1.1 T 6 -137.9864513 -0.216535E-06 0.462E-03 0.59 2.2 T 7 -137.9864516 -0.270954E-06 0.227E-03 0.59 4.5 T 8 -137.9864517 -0.126399E-06 0.138E-03 0.59 7.4 T 9 -137.9864517 -0.103730E-07 0.121E-03 0.59 8.4 T 10 -137.9864518 -0.291157E-07 0.735E-04 0.59 13.8 T 11 -137.9864518 -0.186493E-07 0.482E-04 0.59 21.1 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.061 sec * total energy : -136.1470475 Eh change -0.8769644E-03 Eh gradient norm : 0.0113623 Eh/α predicted -0.6235785E-03 ( -28.89%) displ. norm : 0.3457792 α lambda -0.1027258E-02 maximum displ.: 0.1383091 α in ANC's #13, #21, #18, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -137.9845993 -0.137985E+03 0.177E-01 0.61 0.0 T 2 -137.9840943 0.505071E-03 0.438E-01 0.60 1.0 T 3 -137.9847227 -0.628485E-03 0.350E-02 0.61 1.0 T 4 -137.9847083 0.144836E-04 0.294E-02 0.61 1.0 T 5 -137.9847262 -0.179098E-04 0.892E-03 0.61 1.1 T 6 -137.9847260 0.123490E-06 0.421E-03 0.61 2.4 T 7 -137.9847266 -0.516860E-06 0.279E-03 0.61 3.6 T 8 -137.9847268 -0.188900E-06 0.201E-03 0.61 5.0 T 9 -137.9847268 -0.429866E-07 0.115E-03 0.61 8.8 T 10 -137.9847268 -0.226713E-07 0.694E-04 0.61 14.6 T 11 -137.9847268 -0.141505E-07 0.466E-04 0.61 21.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.061 sec * total energy : -136.1477758 Eh change -0.7283078E-03 Eh gradient norm : 0.0073133 Eh/α predicted -0.5750470E-03 ( -21.04%) displ. norm : 0.3550272 α lambda -0.6484637E-03 maximum displ.: 0.1788119 α in ANC's #13, #21, #4, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -137.9811587 -0.137981E+03 0.151E-01 0.61 0.0 T 2 -137.9807867 0.371958E-03 0.377E-01 0.61 1.0 T 3 -137.9812514 -0.464637E-03 0.313E-02 0.61 1.0 T 4 -137.9812335 0.178910E-04 0.250E-02 0.61 1.0 T 5 -137.9812540 -0.205143E-04 0.812E-03 0.61 1.3 T 6 -137.9812548 -0.857968E-06 0.655E-03 0.61 1.6 T 7 -137.9812551 -0.300511E-06 0.154E-03 0.61 6.6 T 8 -137.9812552 -0.316685E-07 0.112E-03 0.61 9.0 T 9 -137.9812552 0.791101E-08 0.101E-03 0.61 10.0 T 10 -137.9812552 -0.239988E-07 0.367E-04 0.61 27.7 T 11 -137.9812552 -0.262196E-08 0.276E-04 0.61 36.7 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.061 sec * total energy : -136.1482731 Eh change -0.4972876E-03 Eh gradient norm : 0.0051266 Eh/α predicted -0.3651014E-03 ( -26.58%) displ. norm : 0.4502974 α lambda -0.6615566E-03 maximum displ.: 0.2566246 α in ANC's #13, #4, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -137.9783392 -0.137978E+03 0.155E-01 0.61 0.0 T 2 -137.9779666 0.372605E-03 0.380E-01 0.60 1.0 T 3 -137.9784311 -0.464552E-03 0.351E-02 0.61 1.0 T 4 -137.9784155 0.155593E-04 0.311E-02 0.62 1.0 T 5 -137.9784340 -0.184056E-04 0.108E-02 0.61 1.0 T 6 -137.9784345 -0.577938E-06 0.622E-03 0.61 1.6 T 7 -137.9784349 -0.414229E-06 0.191E-03 0.61 5.3 T 8 -137.9784350 -0.257657E-07 0.124E-03 0.61 8.2 T 9 -137.9784350 -0.124342E-08 0.958E-04 0.61 10.6 T 10 -137.9784350 -0.274323E-07 0.388E-04 0.61 26.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.062 sec * total energy : -136.1487861 Eh change -0.5130675E-03 Eh gradient norm : 0.0063889 Eh/α predicted -0.3978500E-03 ( -22.46%) displ. norm : 0.4497129 α lambda -0.5691254E-03 maximum displ.: 0.2643111 α in ANC's #13, #4, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -137.9780806 -0.137978E+03 0.131E-01 0.61 0.0 T 2 -137.9778248 0.255775E-03 0.318E-01 0.60 1.0 T 3 -137.9781394 -0.314652E-03 0.300E-02 0.61 1.0 T 4 -137.9781343 0.515240E-05 0.283E-02 0.61 1.0 T 5 -137.9781408 -0.654695E-05 0.930E-03 0.61 1.1 T 6 -137.9781414 -0.515676E-06 0.419E-03 0.61 2.4 T 7 -137.9781415 -0.154183E-06 0.201E-03 0.61 5.0 T 8 -137.9781415 -0.265189E-07 0.111E-03 0.61 9.1 T 9 -137.9781415 -0.705549E-08 0.942E-04 0.61 10.8 T 10 -137.9781416 -0.259919E-07 0.599E-04 0.61 17.0 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.062 sec * total energy : -136.1492430 Eh change -0.4568376E-03 Eh gradient norm : 0.0073234 Eh/α predicted -0.3421133E-03 ( -25.11%) displ. norm : 0.4316686 α lambda -0.5040386E-03 maximum displ.: 0.2506994 α in ANC's #13, #4, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -137.9802433 -0.137980E+03 0.109E-01 0.61 0.0 T 2 -137.9800804 0.162888E-03 0.256E-01 0.61 1.0 T 3 -137.9802792 -0.198801E-03 0.257E-02 0.61 1.0 T 4 -137.9802783 0.923614E-06 0.244E-02 0.62 1.0 T 5 -137.9802801 -0.182756E-05 0.642E-03 0.61 1.6 T 6 -137.9802804 -0.291380E-06 0.254E-03 0.61 4.0 T 7 -137.9802805 -0.422696E-07 0.220E-03 0.61 4.6 T 8 -137.9802805 -0.335071E-07 0.903E-04 0.61 11.2 T 9 -137.9802805 -0.153381E-07 0.792E-04 0.61 12.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.061 sec * total energy : -136.1496647 Eh change -0.4216955E-03 Eh gradient norm : 0.0064531 Eh/α predicted -0.2989805E-03 ( -29.10%) displ. norm : 0.4807451 α lambda -0.5149151E-03 maximum displ.: 0.2805679 α in ANC's #4, #13, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -137.9825851 -0.137983E+03 0.116E-01 0.62 0.0 T 2 -137.9824054 0.179762E-03 0.268E-01 0.62 1.0 T 3 -137.9826241 -0.218767E-03 0.269E-02 0.62 1.0 T 4 -137.9826223 0.187321E-05 0.230E-02 0.62 1.0 T 5 -137.9826254 -0.308813E-05 0.608E-03 0.62 1.7 T 6 -137.9826255 -0.161206E-06 0.237E-03 0.62 4.3 T 7 -137.9826255 0.122742E-08 0.176E-03 0.62 5.8 T 8 -137.9826256 -0.111270E-06 0.102E-03 0.62 10.0 T 9 -137.9826256 -0.560402E-08 0.804E-04 0.62 12.6 T 10 -137.9826257 -0.121840E-07 0.532E-04 0.62 19.1 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.061 sec * total energy : -136.1500989 Eh change -0.4341728E-03 Eh gradient norm : 0.0050623 Eh/α predicted -0.3169613E-03 ( -27.00%) displ. norm : 0.5206371 α lambda -0.4974070E-03 maximum displ.: 0.3167219 α in ANC's #4, #13, #12, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -137.9843593 -0.137984E+03 0.116E-01 0.64 0.0 T 2 -137.9841904 0.168926E-03 0.258E-01 0.63 1.0 T 3 -137.9843980 -0.207615E-03 0.289E-02 0.64 1.0 T 4 -137.9843950 0.299121E-05 0.254E-02 0.64 1.0 T 5 -137.9843994 -0.443567E-05 0.622E-03 0.64 1.6 T 6 -137.9843996 -0.195148E-06 0.214E-03 0.64 4.8 T 7 -137.9843996 0.125642E-07 0.139E-03 0.64 7.3 T 8 -137.9843997 -0.954178E-07 0.626E-04 0.64 16.2 T 9 -137.9843997 -0.470470E-08 0.550E-04 0.64 18.5 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.060 sec * total energy : -136.1505156 Eh change -0.4167445E-03 Eh gradient norm : 0.0043384 Eh/α predicted -0.3161233E-03 ( -24.14%) displ. norm : 0.5208283 α lambda -0.4362855E-03 maximum displ.: 0.3300841 α in ANC's #4, #13, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -137.9850343 -0.137985E+03 0.111E-01 0.66 0.0 T 2 -137.9848855 0.148769E-03 0.243E-01 0.65 1.0 T 3 -137.9850698 -0.184286E-03 0.285E-02 0.66 1.0 T 4 -137.9850658 0.401538E-05 0.265E-02 0.66 1.0 T 5 -137.9850712 -0.544043E-05 0.451E-03 0.66 2.3 T 6 -137.9850713 -0.984023E-07 0.205E-03 0.66 5.0 T 7 -137.9850713 0.162658E-07 0.158E-03 0.66 6.4 T 8 -137.9850714 -0.124842E-06 0.784E-04 0.66 13.0 T 9 -137.9850714 -0.776140E-09 0.427E-04 0.66 23.8 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.060 sec * total energy : -136.1508867 Eh change -0.3710703E-03 Eh gradient norm : 0.0047670 Eh/α predicted -0.2773194E-03 ( -25.26%) displ. norm : 0.4984538 α lambda -0.3935911E-03 maximum displ.: 0.3311321 α in ANC's #4, #13, #2, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -137.9860021 -0.137986E+03 0.903E-02 0.68 0.0 T 2 -137.9859160 0.861094E-04 0.186E-01 0.67 1.0 T 3 -137.9860245 -0.108576E-03 0.267E-02 0.68 1.0 T 4 -137.9860230 0.149928E-05 0.243E-02 0.68 1.0 T 5 -137.9860255 -0.247143E-05 0.431E-03 0.68 2.4 T 6 -137.9860257 -0.202313E-06 0.146E-03 0.68 7.0 T 7 -137.9860257 0.267469E-07 0.155E-03 0.68 6.6 T 8 -137.9860258 -0.600788E-07 0.564E-04 0.68 18.0 T 9 -137.9860258 0.440536E-10 0.429E-04 0.68 23.7 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.060 sec * total energy : -136.1512237 Eh change -0.3370431E-03 Eh gradient norm : 0.0045557 Eh/α predicted -0.2456919E-03 ( -27.10%) displ. norm : 0.5102563 α lambda -0.3846718E-03 maximum displ.: 0.3441771 α in ANC's #4, #13, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -137.9852715 -0.137985E+03 0.975E-02 0.69 0.0 T 2 -137.9851681 0.103373E-03 0.202E-01 0.69 1.0 T 3 -137.9852995 -0.131384E-03 0.270E-02 0.70 1.0 T 4 -137.9852954 0.412316E-05 0.296E-02 0.69 1.0 T 5 -137.9853007 -0.536193E-05 0.296E-03 0.70 3.4 T 6 -137.9853008 -0.614684E-07 0.257E-03 0.70 3.9 T 7 -137.9853009 -0.116852E-06 0.192E-03 0.70 5.3 T 8 -137.9853009 -0.246702E-07 0.796E-04 0.70 12.8 T 9 -137.9853009 -0.131472E-07 0.523E-04 0.70 19.4 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.060 sec * total energy : -136.1515514 Eh change -0.3277120E-03 Eh gradient norm : 0.0045116 Eh/α predicted -0.2424139E-03 ( -26.03%) displ. norm : 0.4893123 α lambda -0.3974181E-03 maximum displ.: 0.3381346 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -137.9866018 -0.137987E+03 0.687E-02 0.70 0.0 T 2 -137.9865626 0.392013E-04 0.125E-01 0.70 1.0 T 3 -137.9866158 -0.531862E-04 0.253E-02 0.70 1.0 T 4 -137.9866127 0.311233E-05 0.238E-02 0.70 1.0 T 5 -137.9866166 -0.394892E-05 0.307E-03 0.70 3.3 T 6 -137.9866168 -0.122889E-06 0.233E-03 0.70 4.3 T 7 -137.9866168 -0.891403E-07 0.141E-03 0.70 7.2 T 8 -137.9866169 -0.130680E-07 0.713E-04 0.70 14.2 T 9 -137.9866169 -0.445672E-08 0.661E-04 0.70 15.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.063 sec * total energy : -136.1518917 Eh change -0.3403115E-03 Eh gradient norm : 0.0043707 Eh/α predicted -0.2462860E-03 ( -27.63%) displ. norm : 0.5444650 α lambda -0.4194702E-03 maximum displ.: 0.3751795 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -137.9858871 -0.137986E+03 0.828E-02 0.70 0.0 T 2 -137.9858187 0.684215E-04 0.161E-01 0.70 1.0 T 3 -137.9859073 -0.886482E-04 0.268E-02 0.71 1.0 T 4 -137.9859038 0.350912E-05 0.298E-02 0.70 1.0 T 5 -137.9859082 -0.441211E-05 0.275E-03 0.71 3.7 T 6 -137.9859084 -0.111353E-06 0.253E-03 0.71 4.0 T 7 -137.9859084 -0.297107E-07 0.138E-03 0.71 7.4 T 8 -137.9859084 -0.205991E-07 0.612E-04 0.71 16.6 T 9 -137.9859084 -0.318241E-08 0.569E-04 0.71 17.9 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.062 sec * total energy : -136.1522646 Eh change -0.3728473E-03 Eh gradient norm : 0.0044769 Eh/α predicted -0.2719116E-03 ( -27.07%) displ. norm : 0.5495848 α lambda -0.4359704E-03 maximum displ.: 0.3749455 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -137.9862656 -0.137986E+03 0.730E-02 0.70 0.0 T 2 -137.9862182 0.474291E-04 0.128E-01 0.71 1.0 T 3 -137.9862809 -0.627309E-04 0.277E-02 0.71 1.0 T 4 -137.9862772 0.370712E-05 0.323E-02 0.70 1.0 T 5 -137.9862818 -0.455062E-05 0.249E-03 0.71 4.1 T 6 -137.9862819 -0.118619E-06 0.209E-03 0.71 4.9 T 7 -137.9862819 -0.257221E-07 0.114E-03 0.71 8.9 T 8 -137.9862819 -0.964189E-08 0.492E-04 0.71 20.7 T 9 -137.9862819 -0.163035E-08 0.478E-04 0.71 21.2 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.062 sec * total energy : -136.1526564 Eh change -0.3918481E-03 Eh gradient norm : 0.0048199 Eh/α predicted -0.2838299E-03 ( -27.57%) displ. norm : 0.6102876 α lambda -0.4804942E-03 maximum displ.: 0.4111975 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -137.9862330 -0.137986E+03 0.795E-02 0.70 0.0 T 2 -137.9861786 0.544437E-04 0.134E-01 0.71 1.0 T 3 -137.9862497 -0.711274E-04 0.319E-02 0.71 1.0 T 4 -137.9862455 0.423141E-05 0.356E-02 0.70 1.0 T 5 -137.9862508 -0.529195E-05 0.227E-03 0.71 4.5 T 6 -137.9862509 -0.129867E-06 0.188E-03 0.71 5.4 T 7 -137.9862509 -0.237149E-07 0.122E-03 0.71 8.3 T 8 -137.9862509 -0.110402E-07 0.550E-04 0.71 18.5 T 9 -137.9862509 -0.281418E-08 0.531E-04 0.71 19.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.062 sec * total energy : -136.1530842 Eh change -0.4277304E-03 Eh gradient norm : 0.0047472 Eh/α predicted -0.3297337E-03 ( -22.91%) displ. norm : 0.6512140 α lambda -0.4907088E-03 maximum displ.: 0.4345826 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -137.9866095 -0.137987E+03 0.851E-02 0.71 0.0 T 2 -137.9865528 0.567282E-04 0.134E-01 0.72 1.0 T 3 -137.9866277 -0.749483E-04 0.360E-02 0.72 1.0 T 4 -137.9866234 0.431088E-05 0.394E-02 0.71 1.0 T 5 -137.9866291 -0.574666E-05 0.271E-03 0.72 3.8 T 6 -137.9866294 -0.227982E-06 0.152E-03 0.72 6.7 T 7 -137.9866294 -0.106434E-07 0.142E-03 0.72 7.2 T 8 -137.9866294 -0.135160E-07 0.620E-04 0.72 16.4 T 9 -137.9866294 -0.548354E-08 0.542E-04 0.72 18.7 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.061 sec * total energy : -136.1535158 Eh change -0.4316304E-03 Eh gradient norm : 0.0049893 Eh/α predicted -0.3494091E-03 ( -19.05%) displ. norm : 0.6621341 α lambda -0.4570234E-03 maximum displ.: 0.4425469 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -137.9867720 -0.137987E+03 0.866E-02 0.73 0.0 T 2 -137.9867188 0.532376E-04 0.129E-01 0.74 1.0 T 3 -137.9867889 -0.700642E-04 0.384E-02 0.74 1.0 T 4 -137.9867857 0.321889E-05 0.356E-02 0.73 1.0 T 5 -137.9867906 -0.497967E-05 0.278E-03 0.74 3.7 T 6 -137.9867909 -0.241973E-06 0.131E-03 0.74 7.8 T 7 -137.9867909 -0.663459E-08 0.133E-03 0.74 7.6 T 8 -137.9867909 -0.155063E-07 0.635E-04 0.74 16.0 T 9 -137.9867909 -0.463066E-08 0.552E-04 0.74 18.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.062 sec * total energy : -136.1539106 Eh change -0.3947867E-03 Eh gradient norm : 0.0049811 Eh/α predicted -0.3286996E-03 ( -16.74%) displ. norm : 0.6452790 α lambda -0.4158734E-03 maximum displ.: 0.4322535 α in ANC's #4, #2, #3, ... * RMSD in coord.: 0.7779735 α energy gain -0.2240905E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9498170014601251E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010046 0.010097 0.010107 0.010200 0.010284 0.010418 0.010452 0.010704 0.010720 0.010915 0.011011 Highest eigenvalues 1.963455 1.969197 1.974046 2.021969 2.026191 2.031873 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -137.9880630 -0.137988E+03 0.855E-02 0.76 0.0 T 2 -137.9880191 0.438478E-04 0.120E-01 0.77 1.0 T 3 -137.9880785 -0.594108E-04 0.398E-02 0.76 1.0 T 4 -137.9880766 0.193065E-05 0.283E-02 0.76 1.0 T 5 -137.9880805 -0.393512E-05 0.498E-03 0.76 2.0 T 6 -137.9880809 -0.328400E-06 0.123E-03 0.76 8.2 T 7 -137.9880809 0.447585E-08 0.121E-03 0.76 8.4 T 8 -137.9880809 -0.243091E-07 0.547E-04 0.76 18.6 T 9 -137.9880809 -0.381903E-09 0.427E-04 0.76 23.8 T SCC iter. ... 0 min, 0.115 sec gradient ... 0 min, 0.063 sec * total energy : -136.1542642 Eh change -0.3536623E-03 Eh gradient norm : 0.0044702 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0827130 α lambda -0.1146847E-03 maximum displ.: 0.0285630 α in ANC's #4, #5, #20, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -137.9891710 -0.137989E+03 0.169E-02 0.77 0.0 T 2 -137.9891697 0.121463E-05 0.227E-02 0.77 1.0 T 3 -137.9891718 -0.200948E-05 0.861E-03 0.77 1.2 T 4 -137.9891716 0.150698E-06 0.648E-03 0.77 1.6 T 5 -137.9891719 -0.280515E-06 0.148E-03 0.77 6.9 T 6 -137.9891719 -0.165293E-07 0.596E-04 0.77 17.0 T 7 -137.9891719 -0.299102E-08 0.389E-04 0.77 26.1 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.063 sec * total energy : -136.1543636 Eh change -0.9939435E-04 Eh gradient norm : 0.0025689 Eh/α predicted -0.5808471E-04 ( -41.56%) displ. norm : 0.3080332 α lambda -0.3044801E-03 maximum displ.: 0.1092841 α in ANC's #4, #5, #16, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -137.9909576 -0.137991E+03 0.477E-02 0.80 0.0 T 2 -137.9909564 0.121145E-05 0.368E-02 0.80 1.0 T 3 -137.9909563 0.134877E-06 0.374E-02 0.80 1.0 T 4 -137.9909595 -0.326005E-05 0.143E-02 0.80 1.0 T 5 -137.9909621 -0.252840E-05 0.349E-03 0.80 2.9 T 6 -137.9909622 -0.112719E-06 0.169E-03 0.80 6.0 T 7 -137.9909622 -0.184151E-07 0.102E-03 0.80 10.0 T 8 -137.9909622 -0.261608E-07 0.700E-04 0.80 14.5 T 9 -137.9909622 -0.712160E-08 0.632E-04 0.80 16.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.063 sec * total energy : -136.1545728 Eh change -0.2091448E-03 Eh gradient norm : 0.0032663 Eh/α predicted -0.1666886E-03 ( -20.30%) displ. norm : 0.2905126 α lambda -0.1657084E-03 maximum displ.: 0.1075264 α in ANC's #4, #5, #16, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -137.9908655 -0.137991E+03 0.444E-02 0.82 0.0 T 2 -137.9908610 0.455487E-05 0.469E-02 0.82 1.0 T 3 -137.9908675 -0.655317E-05 0.280E-02 0.82 1.0 T 4 -137.9908671 0.460492E-06 0.110E-02 0.82 1.0 T 5 -137.9908692 -0.213324E-05 0.337E-03 0.82 3.0 T 6 -137.9908693 -0.758854E-07 0.130E-03 0.82 7.8 T 7 -137.9908693 -0.150416E-07 0.788E-04 0.82 12.9 T 8 -137.9908693 -0.175955E-07 0.567E-04 0.82 17.9 T SCC iter. ... 0 min, 0.101 sec gradient ... 0 min, 0.062 sec * total energy : -136.1547059 Eh change -0.1331452E-03 Eh gradient norm : 0.0045517 Eh/α predicted -0.8984734E-04 ( -32.52%) displ. norm : 0.4185402 α lambda -0.2236036E-03 maximum displ.: 0.1576270 α in ANC's #4, #5, #16, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -137.9895963 -0.137990E+03 0.591E-02 0.83 0.0 T 2 -137.9895922 0.418231E-05 0.535E-02 0.83 1.0 T 3 -137.9895957 -0.349191E-05 0.427E-02 0.83 1.0 T 4 -137.9895987 -0.308759E-05 0.988E-03 0.83 1.0 T 5 -137.9896004 -0.169154E-05 0.436E-03 0.83 2.3 T 6 -137.9896006 -0.124582E-06 0.123E-03 0.83 8.3 T 7 -137.9896006 -0.551259E-08 0.934E-04 0.83 10.9 T 8 -137.9896006 -0.279279E-07 0.570E-04 0.83 17.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.061 sec * total energy : -136.1548802 Eh change -0.1742732E-03 Eh gradient norm : 0.0049409 Eh/α predicted -0.1313886E-03 ( -24.61%) displ. norm : 0.3976806 α lambda -0.2056129E-03 maximum displ.: 0.1568322 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -137.9885082 -0.137989E+03 0.564E-02 0.84 0.0 T 2 -137.9885022 0.606200E-05 0.571E-02 0.84 1.0 T 3 -137.9885090 -0.686487E-05 0.364E-02 0.84 1.0 T 4 -137.9885115 -0.246514E-05 0.119E-02 0.84 1.0 T 5 -137.9885122 -0.667423E-06 0.352E-03 0.84 2.9 T 6 -137.9885123 -0.845623E-07 0.111E-03 0.84 9.2 T 7 -137.9885123 -0.730861E-08 0.139E-03 0.84 7.3 T 8 -137.9885123 -0.145571E-07 0.595E-04 0.84 17.1 T 9 -137.9885123 -0.679921E-08 0.460E-04 0.84 22.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.062 sec * total energy : -136.1550322 Eh change -0.1519578E-03 Eh gradient norm : 0.0042439 Eh/α predicted -0.1190694E-03 ( -21.64%) displ. norm : 0.2978835 α lambda -0.1613311E-03 maximum displ.: 0.1240977 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -137.9891356 -0.137989E+03 0.432E-02 0.84 0.0 T 2 -137.9891301 0.545769E-05 0.486E-02 0.84 1.0 T 3 -137.9891377 -0.759963E-05 0.248E-02 0.84 1.0 T 4 -137.9891378 -0.446186E-07 0.114E-02 0.84 1.0 T 5 -137.9891390 -0.125005E-05 0.220E-03 0.84 4.6 T 6 -137.9891390 0.200509E-08 0.149E-03 0.84 6.8 T 7 -137.9891391 -0.575194E-07 0.784E-04 0.84 12.9 T 8 -137.9891391 -0.792474E-08 0.528E-04 0.84 19.2 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.061 sec * total energy : -136.1551481 Eh change -0.1159461E-03 Eh gradient norm : 0.0027615 Eh/α predicted -0.8785548E-04 ( -24.23%) displ. norm : 0.3237509 α lambda -0.1261240E-03 maximum displ.: 0.1344487 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -137.9889715 -0.137989E+03 0.476E-02 0.84 0.0 T 2 -137.9889595 0.119943E-04 0.638E-02 0.85 1.0 T 3 -137.9889758 -0.162133E-04 0.234E-02 0.85 1.0 T 4 -137.9889754 0.399337E-06 0.126E-02 0.85 1.0 T 5 -137.9889766 -0.120254E-05 0.263E-03 0.85 3.9 T 6 -137.9889766 -0.302040E-07 0.118E-03 0.85 8.6 T 7 -137.9889766 -0.317384E-07 0.731E-04 0.85 13.9 T 8 -137.9889766 -0.103617E-07 0.424E-04 0.85 23.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.062 sec * total energy : -136.1552508 Eh change -0.1027135E-03 Eh gradient norm : 0.0031442 Eh/α predicted -0.6969067E-04 ( -32.15%) displ. norm : 0.4058632 α lambda -0.1878933E-03 maximum displ.: 0.1661952 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -137.9901173 -0.137990E+03 0.600E-02 0.85 0.0 T 2 -137.9900945 0.228206E-04 0.856E-02 0.85 1.0 T 3 -137.9901259 -0.314451E-04 0.272E-02 0.85 1.0 T 4 -137.9901245 0.145243E-05 0.156E-02 0.85 1.0 T 5 -137.9901269 -0.242642E-05 0.312E-03 0.85 3.3 T 6 -137.9901270 -0.562952E-07 0.152E-03 0.85 6.7 T 7 -137.9901270 -0.595668E-07 0.816E-04 0.85 12.4 T 8 -137.9901270 -0.144155E-07 0.441E-04 0.85 23.0 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.061 sec * total energy : -136.1553964 Eh change -0.1455975E-03 Eh gradient norm : 0.0039965 Eh/α predicted -0.1094586E-03 ( -24.82%) displ. norm : 0.5046330 α lambda -0.1859232E-03 maximum displ.: 0.2043878 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -137.9884583 -0.137988E+03 0.755E-02 0.86 0.0 T 2 -137.9884205 0.378072E-04 0.110E-01 0.86 1.0 T 3 -137.9884711 -0.506599E-04 0.334E-02 0.86 1.0 T 4 -137.9884714 -0.248930E-06 0.162E-02 0.86 1.0 T 5 -137.9884726 -0.122327E-05 0.336E-03 0.86 3.0 T 6 -137.9884727 -0.104597E-06 0.116E-03 0.86 8.8 T 7 -137.9884727 -0.103558E-07 0.896E-04 0.86 11.3 T 8 -137.9884727 -0.127726E-07 0.453E-04 0.86 22.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.062 sec * total energy : -136.1555229 Eh change -0.1264562E-03 Eh gradient norm : 0.0056657 Eh/α predicted -0.1166352E-03 ( -7.77%) displ. norm : 0.3623720 α lambda -0.1725027E-03 maximum displ.: 0.1370566 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -137.9909311 -0.137991E+03 0.560E-02 0.86 0.0 T 2 -137.9909099 0.211201E-04 0.841E-02 0.87 1.0 T 3 -137.9909392 -0.292852E-04 0.237E-02 0.86 1.0 T 4 -137.9909393 -0.537079E-07 0.982E-03 0.86 1.0 T 5 -137.9909400 -0.761505E-06 0.352E-03 0.86 2.9 T 6 -137.9909402 -0.112708E-06 0.124E-03 0.86 8.2 T 7 -137.9909402 -0.192481E-07 0.935E-04 0.86 10.9 T 8 -137.9909402 -0.821444E-08 0.806E-04 0.86 12.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.061 sec * total energy : -136.1556196 Eh change -0.9673836E-04 Eh gradient norm : 0.0043122 Eh/α predicted -0.9757798E-04 ( 0.87%) displ. norm : 0.3092491 α lambda -0.8631989E-04 maximum displ.: 0.1301922 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -137.9898490 -0.137990E+03 0.466E-02 0.87 0.0 T 2 -137.9898363 0.127453E-04 0.654E-02 0.87 1.0 T 3 -137.9898535 -0.172473E-04 0.212E-02 0.87 1.0 T 4 -137.9898530 0.539553E-06 0.946E-03 0.87 1.1 T 5 -137.9898542 -0.121043E-05 0.248E-03 0.87 4.1 T 6 -137.9898542 -0.229658E-07 0.106E-03 0.87 9.6 T 7 -137.9898542 -0.114030E-07 0.730E-04 0.87 13.9 T 8 -137.9898542 -0.783686E-08 0.410E-04 0.87 24.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.062 sec * total energy : -136.1556871 Eh change -0.6752066E-04 Eh gradient norm : 0.0033011 Eh/α predicted -0.4728790E-04 ( -29.97%) displ. norm : 0.2901904 α lambda -0.1017641E-03 maximum displ.: 0.1377386 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -137.9906998 -0.137991E+03 0.433E-02 0.88 0.0 T 2 -137.9906906 0.921541E-05 0.578E-02 0.88 1.0 T 3 -137.9907050 -0.143882E-04 0.205E-02 0.88 1.0 T 4 -137.9907032 0.179464E-05 0.114E-02 0.88 1.0 T 5 -137.9907056 -0.241273E-05 0.413E-03 0.88 2.5 T 6 -137.9907057 -0.107699E-06 0.135E-03 0.88 7.5 T 7 -137.9907058 -0.168767E-07 0.967E-04 0.88 10.5 T 8 -137.9907058 -0.154811E-07 0.572E-04 0.88 17.8 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.062 sec * total energy : -136.1557618 Eh change -0.7464729E-04 Eh gradient norm : 0.0025794 Eh/α predicted -0.5516879E-04 ( -26.09%) displ. norm : 0.2695210 α lambda -0.6860896E-04 maximum displ.: 0.1345400 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -137.9907223 -0.137991E+03 0.395E-02 0.89 0.0 T 2 -137.9907150 0.735869E-05 0.527E-02 0.89 1.0 T 3 -137.9907268 -0.118789E-04 0.188E-02 0.89 1.0 T 4 -137.9907257 0.114329E-05 0.967E-03 0.89 1.0 T 5 -137.9907273 -0.158884E-05 0.424E-03 0.89 2.4 T 6 -137.9907274 -0.157203E-06 0.119E-03 0.89 8.5 T 7 -137.9907275 -0.720308E-08 0.894E-04 0.89 11.4 T 8 -137.9907275 -0.149120E-07 0.474E-04 0.89 21.4 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.061 sec * total energy : -136.1558147 Eh change -0.5295060E-04 Eh gradient norm : 0.0029438 Eh/α predicted -0.3680112E-04 ( -30.50%) displ. norm : 0.2447176 α lambda -0.5829675E-04 maximum displ.: 0.1298459 α in ANC's #2, #5, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -137.9909717 -0.137991E+03 0.337E-02 0.90 0.0 T 2 -137.9909678 0.388307E-05 0.415E-02 0.90 1.0 T 3 -137.9909745 -0.667046E-05 0.175E-02 0.90 1.0 T 4 -137.9909741 0.326342E-06 0.756E-03 0.90 1.3 T 5 -137.9909749 -0.788110E-06 0.368E-03 0.90 2.8 T 6 -137.9909750 -0.123706E-06 0.910E-04 0.90 11.2 T 7 -137.9909750 -0.673026E-09 0.745E-04 0.90 13.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1558615 Eh change -0.4673420E-04 Eh gradient norm : 0.0029112 Eh/α predicted -0.3089864E-04 ( -33.88%) displ. norm : 0.2517110 α lambda -0.5634057E-04 maximum displ.: 0.1387980 α in ANC's #2, #3, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -137.9908960 -0.137991E+03 0.341E-02 0.91 0.0 T 2 -137.9908924 0.355836E-05 0.402E-02 0.91 1.0 T 3 -137.9908981 -0.562716E-05 0.187E-02 0.91 1.0 T 4 -137.9908982 -0.137905E-06 0.623E-03 0.91 1.6 T 5 -137.9908987 -0.500404E-06 0.299E-03 0.91 3.4 T 6 -137.9908988 -0.690617E-07 0.756E-04 0.91 13.4 T 7 -137.9908988 -0.743796E-09 0.658E-04 0.91 15.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1559074 Eh change -0.4597800E-04 Eh gradient norm : 0.0025235 Eh/α predicted -0.2995716E-04 ( -34.84%) displ. norm : 0.2442335 α lambda -0.5521062E-04 maximum displ.: 0.1422429 α in ANC's #2, #12, #1, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -137.9914068 -0.137991E+03 0.314E-02 0.92 0.0 T 2 -137.9914050 0.180306E-05 0.328E-02 0.92 1.0 T 3 -137.9914077 -0.274738E-05 0.196E-02 0.92 1.0 T 4 -137.9914083 -0.560684E-06 0.495E-03 0.92 2.0 T 5 -137.9914086 -0.299815E-06 0.231E-03 0.92 4.4 T 6 -137.9914086 -0.296654E-07 0.782E-04 0.92 13.0 T 7 -137.9914086 -0.520893E-08 0.660E-04 0.92 15.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1559525 Eh change -0.4501722E-04 Eh gradient norm : 0.0023603 Eh/α predicted -0.2925604E-04 ( -35.01%) displ. norm : 0.2527739 α lambda -0.5226100E-04 maximum displ.: 0.1507816 α in ANC's #2, #12, #1, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -137.9913701 -0.137991E+03 0.323E-02 0.92 0.0 T 2 -137.9913683 0.181075E-05 0.330E-02 0.92 1.0 T 3 -137.9913708 -0.250429E-05 0.205E-02 0.92 1.0 T 4 -137.9913715 -0.747308E-06 0.401E-03 0.92 2.5 T 5 -137.9913717 -0.226168E-06 0.212E-03 0.92 4.8 T 6 -137.9913718 -0.339839E-07 0.822E-04 0.92 12.3 T 7 -137.9913718 -0.409062E-08 0.696E-04 0.92 14.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1559952 Eh change -0.4277385E-04 Eh gradient norm : 0.0023226 Eh/α predicted -0.2780301E-04 ( -35.00%) displ. norm : 0.2397216 α lambda -0.4849336E-04 maximum displ.: 0.1481774 α in ANC's #2, #12, #1, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -137.9920992 -0.137992E+03 0.281E-02 0.93 0.0 T 2 -137.9920986 0.545224E-06 0.252E-02 0.93 1.0 T 3 -137.9920993 -0.638997E-06 0.206E-02 0.92 1.0 T 4 -137.9921001 -0.837753E-06 0.387E-03 0.93 2.6 T 5 -137.9921003 -0.235546E-06 0.219E-03 0.93 4.6 T 6 -137.9921004 -0.401157E-07 0.675E-04 0.93 15.0 T 7 -137.9921004 -0.400718E-09 0.557E-04 0.93 18.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1560344 Eh change -0.3914707E-04 Eh gradient norm : 0.0022024 Eh/α predicted -0.2564078E-04 ( -34.50%) displ. norm : 0.2329467 α lambda -0.4258268E-04 maximum displ.: 0.1454859 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -137.9917032 -0.137992E+03 0.276E-02 0.93 0.0 T 2 -137.9917024 0.854312E-06 0.261E-02 0.93 1.0 T 3 -137.9917034 -0.102500E-05 0.186E-02 0.93 1.0 T 4 -137.9917041 -0.691078E-06 0.343E-03 0.93 3.0 T 5 -137.9917042 -0.132904E-06 0.192E-03 0.93 5.3 T 6 -137.9917043 -0.231913E-07 0.446E-04 0.93 22.8 T 7 -137.9917043 -0.418481E-09 0.498E-04 0.93 20.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.061 sec * total energy : -136.1560684 Eh change -0.3404838E-04 Eh gradient norm : 0.0019809 Eh/α predicted -0.2245177E-04 ( -34.06%) displ. norm : 0.3040156 α lambda -0.3703086E-04 maximum displ.: 0.1956411 α in ANC's #2, #1, #12, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -137.9925803 -0.137993E+03 0.315E-02 0.92 0.0 T 2 -137.9925798 0.437062E-06 0.264E-02 0.92 1.0 T 3 -137.9925799 -0.105297E-06 0.247E-02 0.92 1.0 T 4 -137.9925813 -0.140345E-05 0.510E-03 0.92 2.0 T 5 -137.9925817 -0.381869E-06 0.296E-03 0.92 3.4 T 6 -137.9925818 -0.605790E-07 0.569E-04 0.92 17.9 T 7 -137.9925818 -0.871523E-09 0.434E-04 0.92 23.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1561076 Eh change -0.3919000E-04 Eh gradient norm : 0.0021588 Eh/α predicted -0.1927924E-04 ( -50.81%) displ. norm : 0.1541312 α lambda -0.2817280E-04 maximum displ.: 0.0995995 α in ANC's #2, #1, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -137.9920205 -0.137992E+03 0.161E-02 0.93 0.0 T 2 -137.9920202 0.346354E-06 0.149E-02 0.93 1.0 T 3 -137.9920205 -0.347119E-06 0.109E-02 0.93 1.0 T 4 -137.9920207 -0.188886E-06 0.279E-03 0.93 3.6 T 5 -137.9920208 -0.100996E-06 0.948E-04 0.93 10.7 T 6 -137.9920208 -0.673180E-08 0.399E-04 0.93 25.4 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.062 sec * total energy : -136.1561315 Eh change -0.2392756E-04 Eh gradient norm : 0.0022027 Eh/α predicted -0.1442342E-04 ( -39.72%) displ. norm : 0.2089107 α lambda -0.4405704E-04 maximum displ.: 0.1344805 α in ANC's #2, #1, #3, ... * RMSD in coord.: 0.5501187 α energy gain -0.2220964E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9476429493132613E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010052 0.010106 0.010114 0.010190 0.010307 0.010398 0.010477 0.010668 0.010727 0.010881 0.010948 Highest eigenvalues 1.965161 1.970612 1.973212 2.021531 2.028654 2.030644 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -137.9917789 -0.137992E+03 0.200E-02 0.93 0.0 T 2 -137.9917787 0.216573E-06 0.164E-02 0.93 1.0 T 3 -137.9917788 -0.111005E-06 0.145E-02 0.93 1.0 T 4 -137.9917792 -0.373107E-06 0.500E-03 0.93 2.0 T 5 -137.9917794 -0.184031E-06 0.124E-03 0.93 8.2 T 6 -137.9917794 -0.109891E-07 0.510E-04 0.93 19.9 T 7 -137.9917794 -0.157027E-08 0.456E-04 0.93 22.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1561693 Eh change -0.3779401E-04 Eh gradient norm : 0.0020720 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0281682 α lambda -0.1362772E-04 maximum displ.: 0.0119511 α in ANC's #2, #12, #5, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -137.9922611 -0.137992E+03 0.482E-03 0.93 0.0 T 2 -137.9922610 0.655792E-07 0.642E-03 0.93 1.6 T 3 -137.9922611 -0.134783E-06 0.228E-03 0.93 4.5 T 4 -137.9922612 -0.489422E-08 0.830E-04 0.93 12.2 T 5 -137.9922612 -0.755443E-08 0.446E-04 0.93 22.7 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.062 sec * total energy : -136.1561817 Eh change -0.1233161E-04 Eh gradient norm : 0.0012369 Eh/α predicted -0.7122061E-05 ( -42.25%) displ. norm : 0.1750362 α lambda -0.4144939E-04 maximum displ.: 0.0743405 α in ANC's #2, #12, #5, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -137.9934131 -0.137993E+03 0.226E-02 0.94 0.0 T 2 -137.9934135 -0.442118E-06 0.204E-02 0.94 1.0 T 3 -137.9934144 -0.833486E-06 0.140E-02 0.94 1.0 T 4 -137.9934144 -0.515839E-07 0.429E-03 0.94 2.4 T 5 -137.9934147 -0.291238E-06 0.296E-03 0.94 3.4 T 6 -137.9934148 -0.533302E-07 0.706E-04 0.94 14.4 T 7 -137.9934148 -0.496848E-08 0.553E-04 0.94 18.4 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1562112 Eh change -0.2956919E-04 Eh gradient norm : 0.0027389 Eh/α predicted -0.2100780E-04 ( -28.95%) displ. norm : 0.0384875 α lambda -0.1206171E-04 maximum displ.: 0.0190576 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -137.9929218 -0.137993E+03 0.511E-03 0.94 0.0 T 2 -137.9929217 0.956433E-07 0.625E-03 0.94 1.6 T 3 -137.9929219 -0.164853E-06 0.269E-03 0.94 3.8 T 4 -137.9929219 0.774168E-08 0.811E-04 0.94 12.5 T 5 -137.9929219 -0.238421E-07 0.385E-04 0.94 26.4 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.062 sec * total energy : -136.1562222 Eh change -0.1091567E-04 Eh gradient norm : 0.0022296 Eh/α predicted -0.6040241E-05 ( -44.66%) displ. norm : 0.1563537 α lambda -0.4294651E-04 maximum displ.: 0.0769565 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -137.9914612 -0.137991E+03 0.184E-02 0.93 0.0 T 2 -137.9914608 0.433280E-06 0.198E-02 0.93 1.0 T 3 -137.9914616 -0.841278E-06 0.109E-02 0.93 1.0 T 4 -137.9914617 -0.346992E-07 0.278E-03 0.93 3.7 T 5 -137.9914619 -0.183653E-06 0.120E-03 0.93 8.4 T 6 -137.9914619 -0.987973E-08 0.491E-04 0.93 20.7 T 7 -137.9914619 -0.269080E-08 0.425E-04 0.93 23.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1562516 Eh change -0.2939738E-04 Eh gradient norm : 0.0010664 Eh/α predicted -0.2199841E-04 ( -25.17%) displ. norm : 0.2034116 α lambda -0.1800190E-04 maximum displ.: 0.1032438 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -137.9908153 -0.137991E+03 0.223E-02 0.93 0.0 T 2 -137.9908146 0.697605E-06 0.229E-02 0.93 1.0 T 3 -137.9908158 -0.118265E-05 0.137E-02 0.93 1.0 T 4 -137.9908161 -0.278007E-06 0.358E-03 0.93 2.8 T 5 -137.9908162 -0.152333E-06 0.143E-03 0.93 7.1 T 6 -137.9908162 -0.125633E-07 0.543E-04 0.93 18.7 T 7 -137.9908162 -0.243776E-08 0.552E-04 0.93 18.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.062 sec * total energy : -136.1562696 Eh change -0.1804591E-04 Eh gradient norm : 0.0018550 Eh/α predicted -0.9167502E-05 ( -49.20%) displ. norm : 0.2080274 α lambda 0.4603602E-05 maximum displ.: 0.1056806 α in ANC's #2, #1, #5, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -137.9899474 -0.137990E+03 0.228E-02 0.93 0.0 T 2 -137.9899467 0.691657E-06 0.232E-02 0.93 1.0 T 3 -137.9899479 -0.118191E-05 0.141E-02 0.93 1.0 T 4 -137.9899482 -0.286525E-06 0.360E-03 0.93 2.8 T 5 -137.9899484 -0.169492E-06 0.146E-03 0.93 7.0 T 6 -137.9899484 -0.129760E-07 0.566E-04 0.93 18.0 T 7 -137.9899484 -0.269054E-08 0.567E-04 0.93 17.9 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.062 sec * total energy : -136.1562693 Eh change 0.2485951E-06 Eh gradient norm : 0.0032095 Eh/α predicted 0.2341809E-05 ( 842.02%) displ. norm : 0.0196816 α lambda -0.1608433E-04 maximum displ.: 0.0081592 α in ANC's #12, #18, #22, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -137.9909027 -0.137991E+03 0.431E-03 0.93 0.0 T 2 -137.9909026 0.658028E-07 0.530E-03 0.93 1.9 T 3 -137.9909028 -0.165549E-06 0.217E-03 0.93 4.7 T 4 -137.9909027 0.328831E-07 0.146E-03 0.93 7.0 T 5 -137.9909028 -0.446851E-07 0.518E-04 0.93 19.6 T 6 -137.9909028 -0.222954E-08 0.204E-04 0.93 49.7 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.062 sec * total energy : -136.1562828 Eh change -0.1348719E-04 Eh gradient norm : 0.0021012 Eh/α predicted -0.8047906E-05 ( -40.33%) displ. norm : 0.0666646 α lambda -0.3133027E-04 maximum displ.: 0.0343099 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -137.9927447 -0.137993E+03 0.989E-03 0.93 0.0 T 2 -137.9927444 0.354455E-06 0.113E-02 0.93 1.0 T 3 -137.9927452 -0.816529E-06 0.508E-03 0.93 2.0 T 4 -137.9927450 0.217784E-06 0.391E-03 0.93 2.6 T 5 -137.9927453 -0.287512E-06 0.102E-03 0.93 10.0 T 6 -137.9927453 -0.518619E-08 0.468E-04 0.93 21.7 T 7 -137.9927453 -0.402662E-08 0.336E-04 0.93 30.2 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1563022 Eh change -0.1932270E-04 Eh gradient norm : 0.0007043 Eh/α predicted -0.1573605E-04 ( -18.56%) displ. norm : 0.1026185 α lambda -0.9214767E-05 maximum displ.: 0.0617137 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -137.9931830 -0.137993E+03 0.979E-03 0.93 0.0 T 2 -137.9931828 0.170742E-06 0.900E-03 0.93 1.1 T 3 -137.9931830 -0.208644E-06 0.639E-03 0.93 1.6 T 4 -137.9931830 -0.356584E-07 0.277E-03 0.93 3.7 T 5 -137.9931831 -0.102037E-06 0.603E-04 0.93 16.8 T 6 -137.9931831 -0.121213E-08 0.343E-04 0.93 29.6 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.062 sec * total energy : -136.1563131 Eh change -0.1093825E-04 Eh gradient norm : 0.0012996 Eh/α predicted -0.4629453E-05 ( -57.68%) displ. norm : 0.1264812 α lambda -0.1195941E-04 maximum displ.: 0.0762689 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -137.9926049 -0.137993E+03 0.110E-02 0.93 0.0 T 2 -137.9926048 0.129493E-06 0.923E-03 0.93 1.1 T 3 -137.9926048 -0.916569E-08 0.856E-03 0.93 1.2 T 4 -137.9926050 -0.230857E-06 0.167E-03 0.93 6.1 T 5 -137.9926050 -0.309425E-07 0.793E-04 0.93 12.8 T 6 -137.9926051 -0.445760E-08 0.177E-04 0.93 57.5 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.062 sec * total energy : -136.1563282 Eh change -0.1505912E-04 Eh gradient norm : 0.0010168 Eh/α predicted -0.6023986E-05 ( -60.00%) displ. norm : 0.1697055 α lambda -0.1341811E-04 maximum displ.: 0.1037117 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -137.9919740 -0.137992E+03 0.140E-02 0.93 0.0 T 2 -137.9919739 0.181022E-06 0.115E-02 0.93 1.0 T 3 -137.9919739 -0.551423E-07 0.106E-02 0.93 1.0 T 4 -137.9919742 -0.255994E-06 0.273E-03 0.93 3.7 T 5 -137.9919743 -0.126355E-06 0.108E-03 0.93 9.4 T 6 -137.9919743 -0.134372E-07 0.274E-04 0.93 37.1 T 7 -137.9919743 0.694484E-09 0.232E-04 0.93 43.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1563451 Eh change -0.1692475E-04 Eh gradient norm : 0.0008459 Eh/α predicted -0.6797969E-05 ( -59.83%) displ. norm : 0.1999148 α lambda -0.1384824E-04 maximum displ.: 0.1228386 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -137.9916500 -0.137992E+03 0.154E-02 0.93 0.0 T 2 -137.9916499 0.149360E-06 0.115E-02 0.93 1.0 T 3 -137.9916496 0.224100E-06 0.123E-02 0.93 1.0 T 4 -137.9916502 -0.550587E-06 0.368E-03 0.93 2.8 T 5 -137.9916504 -0.203922E-06 0.116E-03 0.93 8.8 T 6 -137.9916504 -0.273606E-07 0.368E-04 0.93 27.6 T 7 -137.9916504 0.117510E-08 0.267E-04 0.93 38.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1563631 Eh change -0.1801959E-04 Eh gradient norm : 0.0008434 Eh/α predicted -0.7049600E-05 ( -60.88%) displ. norm : 0.2425752 α lambda -0.1603096E-04 maximum displ.: 0.1491482 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -137.9916431 -0.137992E+03 0.179E-02 0.94 0.0 T 2 -137.9916430 0.126949E-06 0.134E-02 0.94 1.0 T 3 -137.9916428 0.167168E-06 0.141E-02 0.94 1.0 T 4 -137.9916433 -0.502446E-06 0.496E-03 0.94 2.0 T 5 -137.9916436 -0.244997E-06 0.134E-03 0.94 7.6 T 6 -137.9916436 -0.279566E-07 0.436E-04 0.94 23.3 T 7 -137.9916436 0.140236E-08 0.284E-04 0.94 35.7 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1563839 Eh change -0.2079889E-04 Eh gradient norm : 0.0008128 Eh/α predicted -0.8227783E-05 ( -60.44%) displ. norm : 0.2870116 α lambda -0.1759261E-04 maximum displ.: 0.1768399 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -137.9919212 -0.137992E+03 0.197E-02 0.94 0.0 T 2 -137.9919211 0.104171E-06 0.139E-02 0.94 1.0 T 3 -137.9919203 0.796659E-06 0.168E-02 0.94 1.0 T 4 -137.9919214 -0.112505E-05 0.520E-03 0.94 2.0 T 5 -137.9919217 -0.268420E-06 0.144E-03 0.94 7.1 T 6 -137.9919217 -0.250777E-07 0.482E-04 0.94 21.0 T 7 -137.9919217 0.111126E-08 0.325E-04 0.94 31.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.062 sec * total energy : -136.1564058 Eh change -0.2188687E-04 Eh gradient norm : 0.0008578 Eh/α predicted -0.9119396E-05 ( -58.33%) displ. norm : 0.2945453 α lambda -0.1616709E-04 maximum displ.: 0.1817693 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -137.9922217 -0.137992E+03 0.197E-02 0.94 0.0 T 2 -137.9922212 0.521330E-06 0.182E-02 0.94 1.0 T 3 -137.9922217 -0.513872E-06 0.138E-02 0.94 1.0 T 4 -137.9922220 -0.334422E-06 0.517E-03 0.94 2.0 T 5 -137.9922222 -0.159597E-06 0.144E-03 0.94 7.1 T 6 -137.9922222 -0.144888E-07 0.463E-04 0.94 21.9 T 7 -137.9922222 -0.912877E-09 0.404E-04 0.94 25.1 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1564258 Eh change -0.2002398E-04 Eh gradient norm : 0.0009698 Eh/α predicted -0.8396257E-05 ( -58.07%) displ. norm : 0.2903397 α lambda -0.1535383E-04 maximum displ.: 0.1789895 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -137.9925856 -0.137993E+03 0.175E-02 0.95 0.0 T 2 -137.9925850 0.545637E-06 0.168E-02 0.95 1.0 T 3 -137.9925856 -0.563115E-06 0.119E-02 0.95 1.0 T 4 -137.9925859 -0.294748E-06 0.436E-03 0.95 2.3 T 5 -137.9925860 -0.911324E-07 0.119E-03 0.95 8.5 T 6 -137.9925860 -0.103652E-07 0.498E-04 0.95 20.4 T 7 -137.9925860 -0.183542E-08 0.417E-04 0.95 24.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1564451 Eh change -0.1929637E-04 Eh gradient norm : 0.0009092 Eh/α predicted -0.7966843E-05 ( -58.71%) displ. norm : 0.2945159 α lambda -0.1550767E-04 maximum displ.: 0.1800168 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -137.9927639 -0.137993E+03 0.180E-02 0.95 0.0 T 2 -137.9927629 0.106784E-05 0.207E-02 0.95 1.0 T 3 -137.9927643 -0.143794E-05 0.102E-02 0.95 1.0 T 4 -137.9927644 -0.973167E-07 0.429E-03 0.95 2.4 T 5 -137.9927645 -0.115588E-06 0.114E-03 0.95 8.9 T 6 -137.9927645 -0.101222E-07 0.563E-04 0.95 18.0 T 7 -137.9927645 -0.250776E-08 0.393E-04 0.95 25.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1564649 Eh change -0.1974408E-04 Eh gradient norm : 0.0006907 Eh/α predicted -0.8055476E-05 ( -59.20%) displ. norm : 0.2876922 α lambda -0.1511188E-04 maximum displ.: 0.1775312 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -137.9927947 -0.137993E+03 0.191E-02 0.95 0.0 T 2 -137.9927932 0.147961E-05 0.236E-02 0.95 1.0 T 3 -137.9927953 -0.202151E-05 0.100E-02 0.95 1.0 T 4 -137.9927953 -0.448627E-07 0.407E-03 0.95 2.5 T 5 -137.9927954 -0.137000E-06 0.108E-03 0.95 9.4 T 6 -137.9927954 -0.798272E-08 0.592E-04 0.95 17.1 T 7 -137.9927955 -0.348720E-08 0.352E-04 0.95 28.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1564839 Eh change -0.1904131E-04 Eh gradient norm : 0.0005411 Eh/α predicted -0.7835360E-05 ( -58.85%) displ. norm : 0.2649579 α lambda -0.1387774E-04 maximum displ.: 0.1651413 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -137.9927628 -0.137993E+03 0.198E-02 0.95 0.0 T 2 -137.9927617 0.119287E-05 0.221E-02 0.95 1.0 T 3 -137.9927632 -0.149926E-05 0.114E-02 0.95 1.0 T 4 -137.9927633 -0.195093E-06 0.313E-03 0.95 3.2 T 5 -137.9927634 -0.828314E-07 0.102E-03 0.95 10.0 T 6 -137.9927634 -0.770618E-08 0.447E-04 0.95 22.7 T 7 -137.9927634 -0.185005E-08 0.329E-04 0.95 30.9 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1565013 Eh change -0.1738761E-04 Eh gradient norm : 0.0006772 Eh/α predicted -0.7157475E-05 ( -58.84%) displ. norm : 0.2481225 α lambda -0.1357191E-04 maximum displ.: 0.1552467 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -137.9926566 -0.137993E+03 0.230E-02 0.95 0.0 T 2 -137.9926551 0.151321E-05 0.251E-02 0.95 1.0 T 3 -137.9926569 -0.180513E-05 0.136E-02 0.95 1.0 T 4 -137.9926573 -0.329559E-06 0.343E-03 0.95 3.0 T 5 -137.9926573 -0.770513E-07 0.110E-03 0.95 9.3 T 6 -137.9926574 -0.956092E-08 0.397E-04 0.95 25.6 T 7 -137.9926574 -0.129444E-08 0.355E-04 0.95 28.6 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1565184 Eh change -0.1711375E-04 Eh gradient norm : 0.0008505 Eh/α predicted -0.6973509E-05 ( -59.25%) displ. norm : 0.2618147 α lambda -0.1542984E-04 maximum displ.: 0.1626416 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -137.9925443 -0.137993E+03 0.289E-02 0.96 0.0 T 2 -137.9925428 0.151290E-05 0.274E-02 0.96 1.0 T 3 -137.9925441 -0.129303E-05 0.194E-02 0.96 1.0 T 4 -137.9925450 -0.893321E-06 0.394E-03 0.96 2.6 T 5 -137.9925451 -0.129026E-06 0.128E-03 0.96 7.9 T 6 -137.9925451 -0.119863E-07 0.396E-04 0.96 25.6 T 7 -137.9925451 0.151019E-08 0.382E-04 0.96 26.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1565377 Eh change -0.1927506E-04 Eh gradient norm : 0.0008958 Eh/α predicted -0.7950481E-05 ( -58.75%) displ. norm : 0.2999528 α lambda -0.1747243E-04 maximum displ.: 0.1840466 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -137.9923364 -0.137992E+03 0.378E-02 0.96 0.0 T 2 -137.9923343 0.204377E-05 0.334E-02 0.96 1.0 T 3 -137.9923354 -0.104728E-05 0.270E-02 0.96 1.0 T 4 -137.9923373 -0.194771E-05 0.467E-03 0.96 2.2 T 5 -137.9923376 -0.254572E-06 0.153E-03 0.96 6.6 T 6 -137.9923376 -0.171564E-07 0.539E-04 0.96 18.8 T 7 -137.9923376 0.313685E-08 0.431E-04 0.96 23.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1565586 Eh change -0.2091610E-04 Eh gradient norm : 0.0008025 Eh/α predicted -0.9087406E-05 ( -56.55%) displ. norm : 0.3028591 α lambda -0.1550443E-04 maximum displ.: 0.1848199 α in ANC's #1, #2, #7, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -137.9922391 -0.137992E+03 0.412E-02 0.97 0.0 T 2 -137.9922368 0.228776E-05 0.358E-02 0.97 1.0 T 3 -137.9922377 -0.924218E-06 0.299E-02 0.97 1.0 T 4 -137.9922402 -0.247371E-05 0.501E-03 0.97 2.0 T 5 -137.9922405 -0.323172E-06 0.172E-03 0.97 5.9 T 6 -137.9922405 -0.198414E-07 0.579E-04 0.97 17.5 T 7 -137.9922405 0.438095E-08 0.505E-04 0.97 20.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.062 sec * total energy : -136.1565758 Eh change -0.1723635E-04 Eh gradient norm : 0.0007275 Eh/α predicted -0.8070090E-05 ( -53.18%) displ. norm : 0.2198999 α lambda -0.9664526E-05 maximum displ.: 0.1332281 α in ANC's #1, #2, #7, ... * RMSD in coord.: 0.4235568 α energy gain -0.4442771E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9444834684132288E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010068 0.010106 0.010116 0.010186 0.010299 0.010423 0.010486 0.010654 0.010748 0.010883 0.011006 Highest eigenvalues 1.964742 1.970860 1.973502 2.021296 2.028571 2.031143 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -137.9925268 -0.137993E+03 0.317E-02 0.97 0.0 T 2 -137.9925261 0.763285E-06 0.244E-02 0.97 1.0 T 3 -137.9925250 0.105225E-05 0.258E-02 0.97 1.0 T 4 -137.9925273 -0.230622E-05 0.291E-03 0.97 3.5 T 5 -137.9925275 -0.157030E-06 0.114E-03 0.97 8.9 T 6 -137.9925275 -0.899544E-08 0.426E-04 0.97 23.8 T 7 -137.9925275 0.169354E-08 0.379E-04 0.97 26.8 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.062 sec * total energy : -136.1565861 Eh change -0.1030467E-04 Eh gradient norm : 0.0006198 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0195479 α lambda -0.4400143E-06 maximum displ.: 0.0072047 α in ANC's #13, #1, #15, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -137.9928829 -0.137993E+03 0.378E-03 0.97 0.0 T 2 -137.9928828 0.429858E-07 0.422E-03 0.97 2.4 T 3 -137.9928829 -0.843548E-07 0.224E-03 0.97 4.5 T 4 -137.9928829 -0.924445E-09 0.993E-04 0.97 10.2 T 5 -137.9928829 -0.152765E-07 0.457E-04 0.97 22.2 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.064 sec * total energy : -136.1565895 Eh change -0.3368692E-05 Eh gradient norm : 0.0003603 Eh/α predicted -0.1408228E-05 ( -58.20%) displ. norm : 0.0713539 α lambda -0.7128906E-05 maximum displ.: 0.0273765 α in ANC's #13, #1, #15, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 68 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0250880 Eh -15.7429 kcal/mol total RMSD : 1.4519693 a0 0.7683 Å total power (kW/mol): -0.9686535 (step) -5.0548 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 13.031 sec optimizer setup ... 0 min, 0.001 sec ( 0.010%) model hessian ... 0 min, 0.758 sec ( 5.819%) ANC generation ... 0 min, 0.040 sec ( 0.310%) coordinate transformation ... 0 min, 0.005 sec ( 0.037%) single point calculation ... 0 min, 12.051 sec ( 92.481%) optimization log ... 0 min, 0.063 sec ( 0.480%) hessian update ... 0 min, 0.006 sec ( 0.048%) rational function ... 0 min, 0.024 sec ( 0.185%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -3.81495687800569 -3.79373166457631 2.67880409458500 C -3.44378253139010 -4.55895153123155 1.50260760193369 C -2.84092338739790 -5.88137959693768 1.96056110615074 N -3.60939422290450 -6.35709326830614 3.11357695567850 C -4.84685798893942 -7.01314978597898 2.68017212406786 C -5.89153549848657 -6.82667860071815 3.78141656337650 N -5.79815741549984 -5.44933602353485 4.21752897893629 Mo -4.07120483590496 -4.63714603182829 4.40328941779454 N -2.32943874636823 -5.17795493363989 5.03233539303041 C -1.77181008426127 -6.47557464987819 4.71007451669084 C -2.81960685654677 -7.27158863122342 3.93676010151923 H -1.50127703686040 -7.04393282824583 5.60907605334071 H -0.85359248913918 -6.36828313976739 4.10878607688799 H -3.49395784769512 -7.74839270766242 4.65370796199012 H -2.34828613597867 -8.05628218396593 3.32660129294376 H -6.87909637739022 -7.07258211371883 3.37987888627742 H -5.69535705637562 -7.51784656619454 4.61531109461355 H -5.20922517503557 -6.51437023273650 1.77728177042618 H -4.67755145754223 -8.07375543572075 2.45011495200378 H -2.70409383561482 -4.02867987855867 0.89354192867597 H -4.32639599021764 -4.74061811078794 0.86667975173180 H -1.81203225803366 -5.70181826535132 2.27845299928308 H -2.83136268511703 -6.62270675991545 1.15021021172169 C -4.41238607654335 -1.95333562109148 1.05736211920883 C -3.94692764849941 -2.36801415769115 2.45668814963581 C -2.64384090741413 -1.61442708756879 2.86098158314303 C -1.45739532521647 -1.99213603196781 2.02855079383745 C -0.67051565095255 -3.07936849076704 2.39649231033410 C 0.41134046426165 -3.46247503508326 1.62757055961250 C 0.73871020929010 -2.76239933478057 0.47014748162951 C 1.92100215645857 -3.16064133086066 -0.34754672668921 Cl 3.41754480234034 -2.36081774610013 0.30282665794487 C -0.03401920429767 -1.66366862384597 0.11152015484344 C -1.11878346902418 -1.28389031592828 0.88096353521648 C -8.08123969280532 -5.42364149875553 5.21266349801617 C -7.05562615723662 -4.74013451871708 4.29992108927690 C -7.64312220770792 -4.46947352684778 2.88708363481872 C -8.61937762784821 -3.33420968848438 2.92695982112930 C -9.98964914213245 -3.55413243052616 2.99486548076861 C -10.87299062587419 -2.49324496505863 3.08170833841274 C -10.40723028288653 -1.18353790154436 3.09809887316821 C -11.35635277875740 -0.03852509665342 3.21240691700246 Cl -11.58167734165466 0.40045044929964 4.95824335630324 C -9.03580527871943 -0.95970901794444 3.02961310767453 C -8.15738085707399 -2.02191684395405 2.94503056611785 C -0.11711299226340 -4.72907320584482 6.15040281300920 C -1.62596753678567 -4.46196721384680 6.08350981047623 C -2.27720795493262 -4.71494571851150 7.48490613237299 C -2.70087210418147 -6.13622665918555 7.67902656581039 C -1.87894102558526 -7.07060066130003 8.30123233646473 C -2.27625580052055 -8.38939767241996 8.42784490194192 C -3.51473173817781 -8.80249544941124 7.94932645342167 C -3.93548290559639 -10.23016349502875 8.04667232206586 Cl -3.55014718261215 -11.08075798550439 6.49186889966126 C -4.34886080794805 -7.86483354233385 7.34816552022495 C -3.94819272070743 -6.54794018015940 7.21259699702639 H -5.31499576961406 -2.49303724632970 0.78112517657871 H -4.64133405747771 -0.89024969069428 1.05704209928615 H -3.65084651968711 -2.13468151646400 0.30539170793016 H -4.72998218458171 -2.02438740589648 3.15643951857440 H -2.82418895452542 -0.54160044894550 2.77876602072639 H -2.43672143345795 -1.87443611408682 3.90450004093331 H -0.92348552859614 -3.62391967862305 3.29696400711276 H 1.02063928321917 -4.30513275489726 1.92148936693551 H 1.83709050751305 -2.83264153074681 -1.38218368652630 H 2.11607673692792 -4.23074399341467 -0.30048523364782 H 0.21978177861133 -1.10127131941414 -0.77541490823289 H -1.70074314093628 -0.42260783145890 0.58728701546028 H -8.94175801266559 -4.77270630265106 5.34548528362611 H -8.42825934323155 -6.36626658549105 4.79699109516863 H -7.63580791725914 -5.61591996771360 6.18694817578677 H -6.82572395556489 -3.75824965340148 4.73798250790257 H -6.80178544219529 -4.21100623264743 2.23676178890817 H -8.12875075103764 -5.36749689645080 2.50415488736303 H -10.37401023499563 -4.56362606002335 2.97588943498809 H -11.93559131048415 -2.68173058483074 3.13454837470866 H -10.97975862690050 0.86144393815291 2.72907716038882 H -12.34895475465106 -0.28535682186009 2.83921319029853 H -8.66447467348886 0.05465608770002 3.03920347191161 H -7.09482615301725 -1.83862360836065 2.87755218784366 H 0.33843040510988 -4.02764625764657 6.84567555239400 H 0.34646087489265 -4.58096407235527 5.17776887362534 H 0.10005215994393 -5.73690697133568 6.49219665895786 H -1.74651541468181 -3.38852158338919 5.86998222468767 H -3.16657352546494 -4.08562164917062 7.55660948972238 H -1.56601127762587 -4.41949578051138 8.25633002890103 H -0.91808501952387 -6.76600286713747 8.69043987426784 H -1.62299743747561 -9.10474933559258 8.90627151930465 H -5.01041994328518 -10.33844719199124 8.18295084989115 H -3.39641684333451 -10.77000241894982 8.82336984854687 H -5.32192119171474 -8.17783546817422 6.99748309052970 H -4.61360044726103 -5.81562794690193 6.75545358774606 N -4.49964075279248 -3.32622478716965 5.60188469631930 N -4.74051118386089 -1.97589087948823 5.93254026534836 H -4.74862150728067 -1.32828368508475 5.09400221906375 H -5.66111955131083 -1.85554227685952 6.41253657780617 H -4.01786073391708 -1.60269815077055 6.58792211129213 Bond Distances (Angstroems) --------------------------- N1-C2=1.4515 N1-Mo8=1.9367 N1-C25=1.4489 C2-N1=1.4515 C2-C3=1.5238 C2-H20=1.0951 C2-H21=1.1029 C3-C2=1.5238 C3-N4=1.4650 C3-H22=1.0917 C3-H23=1.0983 N4-C3=1.4650 N4-C5=1.4661 N4-Mo8=2.1988 N4-C11=1.4621 C5-N4=1.4661 C5-C6=1.5293 C5-H18=1.0933 C5-H19=1.0984 C6-C5=1.5293 C6-N7=1.4478 C6-H16=1.0941 C6-H17=1.1007 N7-C6=1.4478 N7-Mo8=1.9174 N7-C36=1.4460 Mo8-N1=1.9367 Mo8-N4=2.1988 Mo8-N7=1.9174 Mo8-N9=1.9292 Mo8-N93=1.8272 N9-Mo8=1.9292 N9-C10=1.4487 N9-C47=1.4534 C10-N9=1.4487 C10-C11=1.5263 C10-H12=1.0975 C10-H13=1.1028 C11-N4=1.4621 C11-C10=1.5263 C11-H14=1.0937 C11-H15=1.1001 H12-C10=1.0975 H13-C10=1.1028 H14-C11=1.0937 H15-C11=1.1001 H16-C6=1.0941 H17-C6=1.1007 H18-C5=1.0933 H19-C5=1.0984 H20-C2=1.0951 H21-C2=1.1029 H22-C3=1.0917 H23-C3=1.0983 C24-C25=1.5319 C24-H57=1.0873 C24-H58=1.0875 C24-H59=1.0855 C25-N1=1.4489 C25-C24=1.5319 C25-C26=1.5586 C25-H60=1.1049 C26-C25=1.5586 C26-C27=1.4978 C26-H61=1.0910 C26-H62=1.0952 C27-C26=1.4978 C27-C28=1.3916 C27-C34=1.3904 C28-C27=1.3916 C28-C29=1.3815 C28-H63=1.0823 C29-C28=1.3815 C29-C30=1.3917 C29-H64=1.0806 C30-C29=1.3917 C30-C31=1.4917 C30-C33=1.3903 C31-C30=1.4917 C31-Cl32=1.8172 C31-H65=1.0886 C31-H66=1.0888 Cl32-C31=1.8172 C33-C30=1.3903 C33-C34=1.3831 C33-H67=1.0804 C34-C27=1.3904 C34-C33=1.3831 C34-H68=1.0802 C35-C36=1.5337 C35-H69=1.0871 C35-H70=1.0871 C35-H71=1.0884 C36-N7=1.4460 C36-C35=1.5337 C36-C37=1.5539 C36-H72=1.0995 C37-C36=1.5539 C37-C38=1.4978 C37-H73=1.0943 C37-H74=1.0904 C38-C37=1.4978 C38-C39=1.3895 C38-C45=1.3914 C39-C38=1.3895 C39-C40=1.3832 C39-H75=1.0804 C40-C39=1.3832 C40-C41=1.3902 C40-H76=1.0805 C41-C40=1.3902 C41-C42=1.4916 C41-C44=1.3913 C42-C41=1.4916 C42-Cl43=1.8142 C42-H77=1.0887 C42-H78=1.0888 Cl43-C42=1.8142 C44-C41=1.3913 C44-C45=1.3810 C44-H79=1.0802 C45-C38=1.3914 C45-C44=1.3810 C45-H80=1.0804 C46-C47=1.5338 C46-H81=1.0876 C46-H82=1.0876 C46-H83=1.0861 C47-N9=1.4534 C47-C46=1.5338 C47-C48=1.5659 C47-H84=1.1011 C48-C47=1.5659 C48-C49=1.4957 C48-H85=1.0919 C48-H86=1.0900 C49-C48=1.4957 C49-C50=1.3913 C49-C56=1.3939 C50-C49=1.3913 C50-C51=1.3832 C50-H87=1.0805 C51-C50=1.3832 C51-C52=1.3905 C51-H88=1.0804 C52-C51=1.3905 C52-C53=1.4916 C52-C55=1.3915 C53-C52=1.4916 C53-Cl54=1.8137 C53-H89=1.0889 C53-H90=1.0887 Cl54-C53=1.8137 C55-C52=1.3915 C55-C56=1.3832 C55-H91=1.0806 C56-C49=1.3939 C56-C55=1.3832 C56-H92=1.0900 H57-C24=1.0873 H58-C24=1.0875 H59-C24=1.0855 H60-C25=1.1049 H61-C26=1.0910 H62-C26=1.0952 H63-C28=1.0823 H64-C29=1.0806 H65-C31=1.0886 H66-C31=1.0888 H67-C33=1.0804 H68-C34=1.0802 H69-C35=1.0871 H70-C35=1.0871 H71-C35=1.0884 H72-C36=1.0995 H73-C37=1.0943 H74-C37=1.0904 H75-C39=1.0804 H76-C40=1.0805 H77-C42=1.0887 H78-C42=1.0888 H79-C44=1.0802 H80-C45=1.0804 H81-C46=1.0876 H82-C46=1.0876 H83-C46=1.0861 H84-C47=1.1011 H85-C48=1.0919 H86-C48=1.0900 H87-C50=1.0805 H88-C51=1.0804 H89-C53=1.0889 H90-C53=1.0887 H91-C55=1.0806 H92-C56=1.0900 N93-Mo8=1.8272 N93-N94=1.4109 N94-N93=1.4109 N94-H95=1.0595 N94-H96=1.0452 N94-H97=1.0445 H95-N94=1.0595 H96-N94=1.0452 H97-N94=1.0445 C H Rav=1.0900 sigma=0.0070 Rmin=1.0802 Rmax=1.1049 48 C C Rav=1.4488 sigma=0.0685 Rmin=1.3810 Rmax=1.5659 33 N H Rav=1.0497 sigma=0.0069 Rmin=1.0445 Rmax=1.0595 3 N C Rav=1.4544 sigma=0.0074 Rmin=1.4460 Rmax=1.4661 9 N N Rav=1.4109 sigma=0.0000 Rmin=1.4109 Rmax=1.4109 1 Cl C Rav=1.8150 sigma=0.0016 Rmin=1.8137 Rmax=1.8172 3 Mo N Rav=1.9619 sigma=0.1249 Rmin=1.8272 Rmax=2.1988 5 selected bond angles (degree) -------------------- Mo8-N1-C2=121.72 C25-N1-C2=114.70 C25-N1-Mo8=123.57 C3-C2-N1=108.37 H20-C2-N1=111.60 H20-C2-C3=108.67 H21-C2-N1=110.45 H21-C2-C3=110.30 H21-C2-H20=107.43 N4-C3-C2=108.11 H22-C3-C2=108.52 H22-C3-N4=108.58 H23-C3-C2=111.56 H23-C3-N4=111.47 H23-C3-H22=108.52 C5-N4-C3=110.82 Mo8-N4-C3=108.53 Mo8-N4-C5=110.25 C11-N4-C3=111.28 C11-N4-C5=110.03 C11-N4-Mo8=105.81 C6-C5-N4=108.01 H18-C5-N4=108.65 H18-C5-C6=108.22 H19-C5-N4=111.34 H19-C5-C6=111.95 H19-C5-H18=108.58 N7-C6-C5=106.79 H16-C6-C5=108.96 H16-C6-N7=112.50 H17-C6-C5=110.32 H17-C6-N7=110.96 H17-C6-H16=107.33 Mo8-N7-C6=119.36 C36-N7-C6=115.32 C36-N7-Mo8=124.75 N4-Mo8-N1= 77.91 N7-Mo8-N1=102.55 N7-Mo8-N4= 78.52 N9-Mo8-N1=107.03 N9-Mo8-N4= 77.43 N9-Mo8-N7=136.55 N93-Mo8-N1=107.62 N93-Mo8-N4=174.38 N93-Mo8-N7= 98.99 N93-Mo8-N9=101.47 C10-N9-Mo8=121.74 C47-N9-Mo8=122.32 C47-N9-C10=114.57 C11-C10-N9=108.40 H12-C10-N9=112.12 H12-C10-C11=108.31 H13-C10-N9=110.77 H13-C10-C11=110.25 H13-C10-H12=106.96 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=340.07 C3-C2-N1-C25=158.89 H20-C2-N1-Mo8=220.44 H20-C2-N1-C25= 39.27 H21-C2-N1-Mo8=101.00 H21-C2-N1-C25=279.82 N4-C3-C2-N1= 39.24 N4-C3-C2-H20=160.68 N4-C3-C2-H21=278.21 H22-C3-C2-N1=281.65 H22-C3-C2-H20= 43.10 H22-C3-C2-H21=160.63 H23-C3-C2-N1=162.15 H23-C3-C2-H20=283.59 H23-C3-C2-H21= 41.12 C5-N4-C3-C2= 80.61 C5-N4-C3-H22=198.16 C5-N4-C3-H23=317.65 Mo8-N4-C3-C2=319.42 Mo8-N4-C3-H22= 76.96 Mo8-N4-C3-H23=196.45 C11-N4-C3-C2=203.38 C11-N4-C3-H22=320.93 C11-N4-C3-H23= 80.42 C6-C5-N4-C3=209.25 C6-C5-N4-Mo8=329.43 C6-C5-N4-C11= 85.76 H18-C5-N4-C3=326.42 H18-C5-N4-Mo8= 86.60 H18-C5-N4-C11=202.93 H19-C5-N4-C3= 85.95 H19-C5-N4-Mo8=206.13 H19-C5-N4-C11=322.46 N7-C6-C5-N4= 43.68 N7-C6-C5-H18=286.23 N7-C6-C5-H19=166.60 H16-C6-C5-N4=165.43 H16-C6-C5-H18= 47.98 H16-C6-C5-H19=288.36 H17-C6-C5-N4=283.01 H17-C6-C5-H18=165.56 H17-C6-C5-H19= 45.93 Mo8-N7-C6-C5=319.60 Mo8-N7-C6-H16=200.11 Mo8-N7-C6-H17= 79.86 C36-N7-C6-C5=131.31 C36-N7-C6-H16= 11.82 C36-N7-C6-H17=251.57 N4-Mo8-N1-C2=358.09 N4-Mo8-N1-C25=179.37 N7-Mo8-N1-C2=282.93 N7-Mo8-N1-C25=104.22 N9-Mo8-N1-C2= 70.72 N9-Mo8-N1-C25=252.01 N93-Mo8-N1-C2=179.12 N93-Mo8-N1-C25= 0.41 N1-Mo8-N4-C3= 24.29 N1-Mo8-N4-C5=262.75 N1-Mo8-N4-C11=143.81 N7-Mo8-N4-C3=129.98 N7-Mo8-N4-C5= 8.43 N7-Mo8-N4-C11=249.49 N9-Mo8-N4-C3=273.52 N9-Mo8-N4-C5=151.97 N9-Mo8-N4-C11= 33.03 N93-Mo8-N4-C3=194.17 N93-Mo8-N4-C5= 72.63 N93-Mo8-N4-C11=313.69 N1-Mo8-N7-C6= 93.24 N1-Mo8-N7-C36=282.36 N4-Mo8-N7-C6= 18.55 N4-Mo8-N7-C36=207.68 N9-Mo8-N7-C6=321.05 N9-Mo8-N7-C36=150.18 N93-Mo8-N7-C6=203.67 N93-Mo8-N7-C36= 32.80 C10-N9-Mo8-N1=270.92 C10-N9-Mo8-N4=343.90 C10-N9-Mo8-N7= 41.77 C10-N9-Mo8-N93=158.26 C47-N9-Mo8-N1=104.97 C47-N9-Mo8-N4=177.95 C47-N9-Mo8-N7=235.82 C47-N9-Mo8-N93=352.32 C11-C10-N9-Mo8=355.85 C11-C10-N9-C47=162.80 H12-C10-N9-Mo8=236.33 H12-C10-N9-C47= 43.29 H13-C10-N9-Mo8=116.93 H13-C10-N9-C47=283.89 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 259 : : # atomic orbitals 255 : : # shells 147 : : # electrons 251 : : 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 -137.9928829 -0.137993E+03 0.237E-04 0.97 0.0 T 2 -137.9928829 -0.388468E-09 0.286E-04 0.97 35.5 T 3 -137.9928829 -0.479673E-09 0.173E-04 0.97 58.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0654356 -28.9920 ... ... ... ... 120 2.0000 -0.4077849 -11.0964 121 2.0000 -0.3963643 -10.7856 122 2.0000 -0.3838752 -10.4458 123 2.0000 -0.3769402 -10.2571 124 2.0000 -0.3622370 -9.8570 125 2.0000 -0.3499382 -9.5223 126 1.0000 -0.2871799 -7.8146 (HOMO) 127 -0.2514481 -6.8423 (LUMO) 128 -0.2487540 -6.7689 129 -0.2464647 -6.7066 130 -0.2460470 -6.6953 131 -0.2400774 -6.5328 ... ... ... 255 1.7342166 47.1904 ------------------------------------------------------------- HL-Gap 0.0357319 Eh 0.9723 eV Fermi-level -0.2939520 Eh -7.9988 eV SCC (total) 0 d, 0 h, 0 min, 0.132 sec SCC setup ... 0 min, 0.003 sec ( 2.308%) Dispersion ... 0 min, 0.003 sec ( 1.955%) classical contributions ... 0 min, 0.000 sec ( 0.231%) integral evaluation ... 0 min, 0.016 sec ( 12.456%) iterations ... 0 min, 0.045 sec ( 34.524%) molecular gradient ... 0 min, 0.062 sec ( 47.202%) printout ... 0 min, 0.002 sec ( 1.259%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -136.156589496444 Eh :: :: total w/o Gsasa/hb -136.114228600833 Eh :: :: gradient norm 0.000361535994 Eh/a0 :: :: HOMO-LUMO gap 0.972313374942 eV :: ::.................................................:: :: SCC energy -137.992882943964 Eh :: :: -> isotropic ES 0.169411715199 Eh :: :: -> anisotropic ES 0.005322943389 Eh :: :: -> anisotropic XC 0.082631888491 Eh :: :: -> dispersion -0.138569991362 Eh :: :: -> Gsolv -0.096018512555 Eh :: :: -> Gelec -0.053657616944 Eh :: :: -> Gsasa -0.046884775483 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.829982841605 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999542 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00036 estimated CPU time 35.25 min estimated wall time 4.41 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -13.19 3.43 8.25 13.06 14.51 20.78 eigval : 23.69 27.37 32.61 36.24 39.26 41.38 eigval : 48.05 56.69 62.47 68.60 75.89 78.59 eigval : 86.79 92.37 94.26 98.90 103.92 110.42 eigval : 118.90 126.09 137.60 155.34 168.75 183.85 eigval : 186.73 195.07 201.66 208.66 213.49 217.80 eigval : 221.32 254.55 256.26 263.54 264.31 269.85 eigval : 275.55 282.57 287.34 290.74 296.73 302.12 eigval : 322.76 325.24 341.80 356.91 361.78 369.28 eigval : 375.28 378.32 381.82 383.36 384.49 385.57 eigval : 391.80 404.80 410.03 420.21 430.35 432.98 eigval : 438.66 450.21 471.37 483.96 500.68 517.72 eigval : 542.70 545.26 546.01 562.71 584.86 597.38 eigval : 610.01 610.96 611.04 643.28 646.62 654.52 eigval : 660.47 664.18 679.47 711.38 711.55 712.88 eigval : 763.13 774.60 784.20 799.51 809.75 817.12 eigval : 827.24 840.92 843.59 857.45 862.45 867.14 eigval : 873.40 873.83 877.16 879.55 885.76 890.77 eigval : 895.70 896.22 897.42 904.69 906.50 908.85 eigval : 914.59 917.34 919.46 926.69 928.92 930.21 eigval : 931.26 949.93 974.11 980.75 986.44 989.97 eigval : 992.63 1016.80 1018.19 1019.40 1020.92 1033.35 eigval : 1037.10 1038.49 1041.98 1058.90 1061.47 1062.76 eigval : 1076.65 1078.69 1088.91 1090.14 1093.08 1100.27 eigval : 1101.68 1105.44 1107.07 1107.92 1127.97 1132.84 eigval : 1142.19 1144.56 1146.10 1154.64 1158.50 1167.42 eigval : 1186.09 1191.64 1192.29 1195.89 1197.34 1197.96 eigval : 1202.53 1204.03 1205.47 1210.88 1215.42 1215.88 eigval : 1216.45 1219.06 1221.41 1235.89 1241.17 1243.49 eigval : 1248.07 1249.98 1257.61 1262.41 1265.94 1269.90 eigval : 1280.89 1282.59 1285.69 1295.70 1303.29 1305.83 eigval : 1308.90 1320.06 1320.71 1325.28 1326.36 1327.41 eigval : 1329.59 1330.85 1331.86 1338.62 1343.17 1350.91 eigval : 1388.44 1398.60 1406.47 1407.00 1413.42 1418.16 eigval : 1418.58 1427.42 1428.13 1428.18 1432.97 1440.58 eigval : 1449.40 1450.36 1452.51 1459.38 1464.17 1467.86 eigval : 1479.46 1484.65 1486.80 1487.48 1490.19 1491.96 eigval : 1493.54 1494.51 1495.68 1497.02 1507.59 1510.63 eigval : 1573.24 1579.04 1580.51 1596.05 1601.74 1603.50 eigval : 2612.00 2780.72 2817.59 2820.62 2841.25 2848.10 eigval : 2870.51 2878.22 2895.55 2898.98 2906.32 2915.99 eigval : 2929.29 2931.87 2944.58 2946.78 2951.59 2961.40 eigval : 2963.67 2966.42 2969.93 2981.49 2985.42 2987.11 eigval : 2988.62 2989.11 2991.16 2993.66 2994.39 2994.78 eigval : 2995.55 3025.01 3029.33 3032.99 3036.59 3036.87 eigval : 3039.49 3042.71 3051.39 3057.43 3059.69 3071.97 eigval : 3072.68 3073.40 3073.50 3074.57 3075.44 3081.92 eigval : 3084.62 3085.64 3086.06 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -1.0654356 -28.9920 ... ... ... ... 114 2.0000 -0.4196001 -11.4179 115 2.0000 -0.4179549 -11.3731 116 2.0000 -0.4174866 -11.3604 117 2.0000 -0.4157657 -11.3136 118 2.0000 -0.4107093 -11.1760 119 2.0000 -0.4089235 -11.1274 120 2.0000 -0.4077862 -11.0964 121 2.0000 -0.3963649 -10.7856 122 2.0000 -0.3838757 -10.4458 123 2.0000 -0.3769408 -10.2571 124 2.0000 -0.3622375 -9.8570 125 2.0000 -0.3499387 -9.5223 126 1.0000 -0.2871804 -7.8146 (HOMO) 127 -0.2514486 -6.8423 (LUMO) 128 -0.2487544 -6.7690 129 -0.2464663 -6.7067 130 -0.2460485 -6.6953 131 -0.2400776 -6.5328 132 -0.2358511 -6.4178 133 -0.2357323 -6.4146 134 -0.2173820 -5.9153 135 -0.1707244 -4.6456 136 -0.1664846 -4.5303 137 -0.1651521 -4.4940 ... ... ... 255 1.7342165 47.1904 ------------------------------------------------------------- HL-Gap 0.0357318 Eh 0.9723 eV Fermi-level -0.2939525 Eh -7.9989 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.255 26.630 7.664 2 6 C 3.839 0.015 20.293 6.409 3 6 C 3.836 -0.007 20.670 6.468 4 7 N 3.545 -0.106 23.313 7.171 5 6 C 3.825 -0.005 20.645 6.466 6 6 C 3.880 0.016 20.255 6.399 7 7 N 2.680 -0.261 26.758 7.683 8 42 Mo 5.079 0.420 369.130 39.516 9 7 N 2.676 -0.267 26.903 7.703 10 6 C 3.843 0.021 20.191 6.392 11 6 C 3.870 -0.002 20.565 6.448 12 1 H 0.924 0.044 2.402 2.424 13 1 H 0.923 0.037 2.485 2.465 14 1 H 0.924 0.071 2.071 2.251 15 1 H 0.923 0.045 2.379 2.412 16 1 H 0.924 0.050 2.323 2.383 17 1 H 0.923 0.044 2.393 2.419 18 1 H 0.924 0.072 2.059 2.244 19 1 H 0.923 0.047 2.356 2.400 20 1 H 0.924 0.051 2.306 2.375 21 1 H 0.923 0.041 2.441 2.443 22 1 H 0.924 0.076 2.020 2.223 23 1 H 0.923 0.048 2.342 2.393 24 6 C 3.752 -0.117 22.792 6.808 25 6 C 3.868 0.060 19.530 6.284 26 6 C 3.807 -0.083 22.080 6.689 27 6 C 2.968 0.022 27.505 8.603 28 6 C 2.923 -0.038 28.951 8.824 29 6 C 2.922 -0.035 28.860 8.810 30 6 C 3.000 0.007 27.860 8.658 31 6 C 3.718 0.026 20.249 6.428 32 17 Cl 0.916 -0.246 106.956 15.822 33 6 C 2.922 -0.034 28.844 8.807 34 6 C 2.922 -0.039 28.965 8.826 35 6 C 3.752 -0.114 22.749 6.802 36 6 C 3.873 0.060 19.528 6.283 37 6 C 3.808 -0.074 21.912 6.664 38 6 C 2.969 0.015 27.666 8.628 39 6 C 2.923 -0.037 28.928 8.820 40 6 C 2.922 -0.033 28.825 8.804 41 6 C 3.001 0.007 27.857 8.658 42 6 C 3.719 0.027 20.236 6.426 43 17 Cl 0.918 -0.242 106.818 15.812 44 6 C 2.922 -0.036 28.890 8.814 45 6 C 2.925 -0.044 29.103 8.847 46 6 C 3.752 -0.114 22.737 6.800 47 6 C 3.880 0.060 19.521 6.282 48 6 C 3.807 -0.084 22.106 6.693 49 6 C 2.968 0.027 27.387 8.584 50 6 C 2.921 -0.037 28.924 8.819 51 6 C 2.922 -0.034 28.851 8.808 52 6 C 3.002 0.007 27.859 8.658 53 6 C 3.719 0.027 20.226 6.424 54 17 Cl 0.920 -0.241 106.764 15.808 55 6 C 2.922 -0.033 28.828 8.805 56 6 C 2.923 -0.034 28.853 8.809 57 1 H 0.925 0.050 2.320 2.382 58 1 H 0.925 0.051 2.308 2.376 59 1 H 0.925 0.050 2.314 2.379 60 1 H 0.922 0.035 2.521 2.483 61 1 H 0.924 0.059 2.215 2.328 62 1 H 0.924 0.061 2.186 2.312 63 1 H 0.925 0.064 2.156 2.296 64 1 H 0.926 0.037 2.491 2.468 65 1 H 0.925 0.071 2.072 2.251 66 1 H 0.925 0.074 2.043 2.235 67 1 H 0.926 0.036 2.497 2.471 68 1 H 0.926 0.046 2.367 2.406 69 1 H 0.925 0.046 2.369 2.407 70 1 H 0.925 0.044 2.403 2.424 71 1 H 0.925 0.050 2.318 2.381 72 1 H 0.923 0.052 2.290 2.367 73 1 H 0.924 0.064 2.156 2.296 74 1 H 0.924 0.048 2.347 2.396 75 1 H 0.926 0.041 2.432 2.439 76 1 H 0.926 0.036 2.507 2.476 77 1 H 0.925 0.074 2.045 2.236 78 1 H 0.925 0.068 2.107 2.270 79 1 H 0.926 0.044 2.393 2.419 80 1 H 0.926 0.050 2.314 2.379 81 1 H 0.925 0.047 2.357 2.401 82 1 H 0.925 0.046 2.366 2.406 83 1 H 0.925 0.047 2.363 2.404 84 1 H 0.923 0.050 2.324 2.384 85 1 H 0.924 0.068 2.112 2.273 86 1 H 0.925 0.060 2.199 2.319 87 1 H 0.926 0.045 2.384 2.415 88 1 H 0.926 0.038 2.479 2.462 89 1 H 0.925 0.074 2.047 2.237 90 1 H 0.925 0.068 2.107 2.270 91 1 H 0.926 0.043 2.414 2.430 92 1 H 0.926 0.088 1.903 2.157 93 7 N 1.834 -0.436 32.390 8.434 94 7 N 3.560 0.059 20.209 6.677 95 1 H 0.856 0.211 1.053 1.608 96 1 H 0.858 0.224 0.991 1.559 97 1 H 0.858 0.225 0.989 1.558 Mol. C6AA /au·bohr⁶ : 111488.310266 Mol. C8AA /au·bohr⁸ : 3119114.855987 Mol. α(0) /au : 525.226541 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 3.328 -- 8 Mo 1.076 25 C 1.001 2 C 0.996 2 6 C 3.983 -- 1 N 0.996 3 C 0.990 20 H 0.956 21 H 0.946 3 6 C 3.972 -- 2 C 0.990 4 N 0.970 23 H 0.966 22 H 0.948 4 7 N 3.441 -- 11 C 0.976 5 C 0.974 3 C 0.970 8 Mo 0.375 5 6 C 3.972 -- 6 C 0.982 4 N 0.974 19 H 0.966 18 H 0.954 6 6 C 3.989 -- 7 N 1.006 5 C 0.982 16 H 0.959 17 H 0.943 7 7 N 3.312 -- 8 Mo 1.048 6 C 1.006 36 C 0.999 8 42 Mo 6.316 -- 93 N 1.578 1 N 1.076 7 N 1.048 9 N 1.033 4 N 0.375 9 7 N 3.283 -- 8 Mo 1.033 10 C 1.007 47 C 0.997 10 6 C 3.989 -- 9 N 1.007 11 C 0.986 12 H 0.952 13 H 0.949 11 6 C 3.974 -- 10 C 0.986 4 N 0.976 15 H 0.965 14 H 0.947 12 1 H 0.996 -- 10 C 0.952 13 1 H 0.997 -- 10 C 0.949 14 1 H 0.995 -- 11 C 0.947 15 1 H 0.996 -- 11 C 0.965 16 1 H 0.997 -- 6 C 0.959 17 1 H 0.996 -- 6 C 0.943 18 1 H 0.994 -- 5 C 0.954 19 1 H 0.996 -- 5 C 0.966 20 1 H 0.997 -- 2 C 0.956 21 1 H 0.997 -- 2 C 0.946 22 1 H 0.994 -- 3 C 0.948 23 1 H 0.997 -- 3 C 0.966 24 6 C 3.992 -- 25 C 0.998 58 H 0.984 57 H 0.980 59 H 0.979 25 6 C 3.980 -- 1 N 1.001 24 C 0.998 26 C 0.942 60 H 0.918 26 6 C 3.993 -- 27 C 1.021 61 H 0.970 62 H 0.945 25 C 0.942 27 6 C 3.989 -- 34 C 1.405 28 C 1.394 26 C 1.021 30 C 0.104 28 6 C 3.989 -- 29 C 1.459 27 C 1.394 63 H 0.943 33 C 0.106 29 6 C 3.991 -- 28 C 1.459 30 C 1.397 64 H 0.969 34 C 0.106 30 6 C 3.982 -- 33 C 1.406 29 C 1.397 31 C 1.027 27 C 0.104 31 6 C 3.919 -- 30 C 1.027 65 H 0.976 66 H 0.975 32 Cl 0.905 32 17 Cl 0.970 -- 31 C 0.905 33 6 C 3.991 -- 34 C 1.450 30 C 1.406 67 H 0.969 28 C 0.106 34 6 C 3.988 -- 33 C 1.450 27 C 1.405 68 H 0.968 29 C 0.106 35 6 C 3.993 -- 36 C 0.992 69 H 0.983 70 H 0.982 71 H 0.979 36 6 C 3.981 -- 7 N 0.999 35 C 0.992 37 C 0.944 72 H 0.921 37 6 C 3.990 -- 38 C 1.019 74 H 0.970 73 H 0.950 36 C 0.944 38 6 C 3.987 -- 39 C 1.407 45 C 1.397 37 C 1.019 41 C 0.103 39 6 C 3.989 -- 40 C 1.449 38 C 1.407 75 H 0.968 44 C 0.106 40 6 C 3.991 -- 39 C 1.449 41 C 1.407 76 H 0.969 45 C 0.107 41 6 C 3.981 -- 40 C 1.407 44 C 1.397 42 C 1.027 38 C 0.103 42 6 C 3.921 -- 41 C 1.027 78 H 0.977 77 H 0.975 43 Cl 0.907 43 17 Cl 0.972 -- 42 C 0.907 44 6 C 3.990 -- 45 C 1.460 41 C 1.397 79 H 0.968 39 C 0.106 45 6 C 3.989 -- 44 C 1.460 38 C 1.397 80 H 0.961 40 C 0.107 46 6 C 3.992 -- 47 C 0.998 81 H 0.984 83 H 0.981 82 H 0.980 47 6 C 3.983 -- 46 C 0.998 9 N 0.997 48 C 0.934 84 H 0.931 48 6 C 3.989 -- 49 C 1.022 86 H 0.970 85 H 0.947 47 C 0.934 49 6 C 3.988 -- 50 C 1.402 56 C 1.386 48 C 1.022 52 C 0.103 50 6 C 3.988 -- 51 C 1.451 49 C 1.402 87 H 0.967 55 C 0.106 51 6 C 3.990 -- 50 C 1.451 52 C 1.403 88 H 0.969 56 C 0.104 52 6 C 3.981 -- 51 C 1.403 55 C 1.398 53 C 1.027 49 C 0.103 53 6 C 3.922 -- 52 C 1.027 90 H 0.977 89 H 0.975 54 Cl 0.908 54 17 Cl 0.973 -- 53 C 0.908 55 6 C 3.990 -- 56 C 1.450 52 C 1.398 91 H 0.965 50 C 0.106 56 6 C 3.986 -- 55 C 1.450 49 C 1.386 92 H 0.897 51 C 0.104 57 1 H 0.997 -- 24 C 0.980 58 1 H 0.997 -- 24 C 0.984 59 1 H 0.997 -- 24 C 0.979 60 1 H 0.997 -- 25 C 0.918 61 1 H 0.996 -- 26 C 0.970 62 1 H 0.995 -- 26 C 0.945 63 1 H 0.995 -- 28 C 0.943 64 1 H 0.998 -- 29 C 0.969 65 1 H 0.995 -- 31 C 0.976 66 1 H 0.994 -- 31 C 0.975 67 1 H 0.998 -- 33 C 0.969 68 1 H 0.997 -- 34 C 0.968 69 1 H 0.998 -- 35 C 0.983 70 1 H 0.998 -- 35 C 0.982 71 1 H 0.997 -- 35 C 0.979 72 1 H 0.996 -- 36 C 0.921 73 1 H 0.995 -- 37 C 0.950 74 1 H 0.997 -- 37 C 0.970 75 1 H 0.998 -- 39 C 0.968 76 1 H 0.998 -- 40 C 0.969 77 1 H 0.994 -- 42 C 0.975 78 1 H 0.995 -- 42 C 0.977 79 1 H 0.998 -- 44 C 0.968 80 1 H 0.997 -- 45 C 0.961 81 1 H 0.997 -- 46 C 0.984 82 1 H 0.997 -- 46 C 0.980 83 1 H 0.997 -- 46 C 0.981 84 1 H 0.995 -- 47 C 0.931 85 1 H 0.994 -- 48 C 0.947 86 1 H 0.996 -- 48 C 0.970 87 1 H 0.997 -- 50 C 0.967 88 1 H 0.998 -- 51 C 0.969 89 1 H 0.994 -- 53 C 0.975 90 1 H 0.995 -- 53 C 0.977 91 1 H 0.998 -- 55 C 0.965 92 1 H 0.991 -- 56 C 0.897 93 7 N 2.816 -- 8 Mo 1.578 94 N 0.997 94 7 N 3.753 -- 93 N 0.997 96 H 0.911 97 H 0.910 95 H 0.885 95 1 H 0.935 -- 94 N 0.885 96 1 H 0.947 -- 94 N 0.911 97 1 H 0.948 -- 94 N 0.910 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.758 -6.748 8.657 full: -8.577 -7.274 8.422 35.712 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -24.604 89.174 -26.792 -85.753 -85.847 51.396 q+dip: -19.165 88.167 -8.189 -86.658 -93.667 27.354 full: -21.434 89.002 -10.611 -86.816 -90.061 32.046 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 770.1502912 center of mass at/Å : -4.1253094 -4.4212359 4.0263748 moments of inertia/u·Å² : 0.9149902E+04 0.1223164E+05 0.1839021E+05 rotational constants/cm⁻¹ : 0.1842384E-02 0.1378199E-02 0.9166632E-03 * 91 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4514718 2 6 C 3 6 C 1.5238035 3 6 C 4 7 N 1.4650245 4 7 N 5 6 C 1.4661401 5 6 C 6 6 C 1.5293340 6 6 C 7 7 N 1.4477522 1 7 N 8 42 Mo 1.9367140 (max) 7 7 N 8 42 Mo 1.9174268 8 42 Mo 9 7 N 1.9292286 9 7 N 10 6 C 1.4486611 4 7 N 11 6 C 1.4620864 10 6 C 11 6 C 1.5262804 10 6 C 12 1 H 1.0974621 10 6 C 13 1 H 1.1028069 11 6 C 14 1 H 1.0936662 11 6 C 15 1 H 1.1000824 6 6 C 16 1 H 1.0940648 6 6 C 17 1 H 1.1007177 5 6 C 18 1 H 1.0932988 5 6 C 19 1 H 1.0983968 2 6 C 20 1 H 1.0951204 2 6 C 21 1 H 1.1029115 3 6 C 22 1 H 1.0917485 3 6 C 23 1 H 1.0983288 1 7 N 25 6 C 1.4489384 24 6 C 25 6 C 1.5319020 27 6 C 28 6 C 1.3916305 28 6 C 29 6 C 1.3814573 29 6 C 30 6 C 1.3917275 31 6 C 32 17 Cl 1.8172352 30 6 C 33 6 C 1.3902999 27 6 C 34 6 C 1.3904053 33 6 C 34 6 C 1.3831083 7 7 N 36 6 C 1.4460233 35 6 C 36 6 C 1.5336766 38 6 C 39 6 C 1.3894681 39 6 C 40 6 C 1.3832268 40 6 C 41 6 C 1.3901562 42 6 C 43 17 Cl 1.8142261 41 6 C 44 6 C 1.3912572 38 6 C 45 6 C 1.3913592 44 6 C 45 6 C 1.3809669 9 7 N 47 6 C 1.4534367 46 6 C 47 6 C 1.5337740 49 6 C 50 6 C 1.3913180 50 6 C 51 6 C 1.3831543 51 6 C 52 6 C 1.3904865 53 6 C 54 17 Cl 1.8136728 52 6 C 55 6 C 1.3915373 49 6 C 56 6 C 1.3938700 55 6 C 56 6 C 1.3831566 24 6 C 57 1 H 1.0873312 24 6 C 58 1 H 1.0874600 24 6 C 59 1 H 1.0854900 25 6 C 60 1 H 1.1049461 26 6 C 61 1 H 1.0909821 26 6 C 62 1 H 1.0951868 28 6 C 63 1 H 1.0823028 29 6 C 64 1 H 1.0806043 31 6 C 65 1 H 1.0886225 31 6 C 66 1 H 1.0887556 33 6 C 67 1 H 1.0804442 34 6 C 68 1 H 1.0801531 35 6 C 69 1 H 1.0871294 35 6 C 70 1 H 1.0870825 35 6 C 71 1 H 1.0883985 36 6 C 72 1 H 1.0994776 37 6 C 73 1 H 1.0943362 37 6 C 74 1 H 1.0903741 39 6 C 75 1 H 1.0803570 40 6 C 76 1 H 1.0804811 42 6 C 77 1 H 1.0887494 42 6 C 78 1 H 1.0887876 44 6 C 79 1 H 1.0802385 45 6 C 80 1 H 1.0803576 46 6 C 81 1 H 1.0876231 46 6 C 82 1 H 1.0875909 46 6 C 83 1 H 1.0861459 47 6 C 84 1 H 1.1010956 48 6 C 85 1 H 1.0918615 48 6 C 86 1 H 1.0900396 50 6 C 87 1 H 1.0805123 51 6 C 88 1 H 1.0804475 53 6 C 89 1 H 1.0889385 53 6 C 90 1 H 1.0887045 55 6 C 91 1 H 1.0806457 56 6 C 92 1 H 1.0899674 8 42 Mo 93 7 N 1.8272118 94 7 N 95 1 H 1.0595316 94 7 N 96 1 H 1.0451795 94 7 N 97 1 H 1.0445200 (min) * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 48 1.0900047 1.1049461 1.0801531 6 C 6 C 24 1.4236398 1.5337740 1.3809669 1 H 7 N 3 1.0497437 1.0595316 1.0445200 6 C 7 N 9 1.4543927 1.4661401 1.4460233 6 C 17 Cl 3 1.8150447 1.8172352 1.8136728 7 N 42 Mo 4 1.9026453 1.9367140 1.8272118 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -13.19 3.43 8.25 13.06 14.51 20.78 eigval : 23.69 27.37 32.61 36.24 39.26 41.38 eigval : 48.05 56.69 62.47 68.60 75.89 78.59 eigval : 86.79 92.37 94.26 98.90 103.92 110.42 eigval : 118.90 126.09 137.60 155.34 168.75 183.85 eigval : 186.73 195.07 201.66 208.66 213.49 217.80 eigval : 221.32 254.55 256.26 263.54 264.31 269.85 eigval : 275.55 282.57 287.34 290.74 296.73 302.12 eigval : 322.76 325.24 341.80 356.91 361.78 369.28 eigval : 375.28 378.32 381.82 383.36 384.49 385.57 eigval : 391.80 404.80 410.03 420.21 430.35 432.98 eigval : 438.66 450.21 471.37 483.96 500.68 517.72 eigval : 542.70 545.26 546.01 562.71 584.86 597.38 eigval : 610.01 610.96 611.04 643.28 646.62 654.52 eigval : 660.47 664.18 679.47 711.38 711.55 712.88 eigval : 763.13 774.60 784.20 799.51 809.75 817.12 eigval : 827.24 840.92 843.59 857.45 862.45 867.14 eigval : 873.40 873.83 877.16 879.55 885.76 890.77 eigval : 895.70 896.22 897.42 904.69 906.50 908.85 eigval : 914.59 917.34 919.46 926.69 928.92 930.21 eigval : 931.26 949.93 974.11 980.75 986.44 989.97 eigval : 992.63 1016.80 1018.19 1019.40 1020.92 1033.35 eigval : 1037.10 1038.49 1041.98 1058.90 1061.47 1062.76 eigval : 1076.65 1078.69 1088.91 1090.14 1093.08 1100.27 eigval : 1101.68 1105.44 1107.07 1107.92 1127.97 1132.84 eigval : 1142.19 1144.56 1146.10 1154.64 1158.50 1167.42 eigval : 1186.09 1191.64 1192.29 1195.89 1197.34 1197.96 eigval : 1202.53 1204.03 1205.47 1210.88 1215.42 1215.88 eigval : 1216.45 1219.06 1221.41 1235.89 1241.17 1243.49 eigval : 1248.07 1249.98 1257.61 1262.41 1265.94 1269.90 eigval : 1280.89 1282.59 1285.69 1295.70 1303.29 1305.83 eigval : 1308.90 1320.06 1320.71 1325.28 1326.36 1327.41 eigval : 1329.59 1330.85 1331.86 1338.62 1343.17 1350.91 eigval : 1388.44 1398.60 1406.47 1407.00 1413.42 1418.16 eigval : 1418.58 1427.42 1428.13 1428.18 1432.97 1440.58 eigval : 1449.40 1450.36 1452.51 1459.38 1464.17 1467.86 eigval : 1479.46 1484.65 1486.80 1487.48 1490.19 1491.96 eigval : 1493.54 1494.51 1495.68 1497.02 1507.59 1510.63 eigval : 1573.24 1579.04 1580.51 1596.05 1601.74 1603.50 eigval : 2612.00 2780.72 2817.59 2820.62 2841.25 2848.10 eigval : 2870.51 2878.22 2895.55 2898.98 2906.32 2915.99 eigval : 2929.29 2931.87 2944.58 2946.78 2951.59 2961.40 eigval : 2963.67 2966.42 2969.93 2981.49 2985.42 2987.11 eigval : 2988.62 2989.11 2991.16 2993.66 2994.39 2994.78 eigval : 2995.55 3025.01 3029.33 3032.99 3036.59 3036.87 eigval : 3039.49 3042.71 3051.39 3057.43 3059.69 3071.97 eigval : 3072.68 3073.40 3073.50 3074.57 3075.44 3081.92 eigval : 3084.62 3085.64 3086.06 reduced masses (amu) 1: 21.40 2: 23.58 3: 20.75 4: 21.25 5: 23.09 6: 24.85 7: 30.01 8: 31.38 9: 24.00 10: 28.22 11: 22.48 12: 17.37 13: 17.60 14: 17.64 15: 15.94 16: 15.31 17: 13.53 18: 20.70 19: 18.23 20: 13.48 21: 12.17 22: 11.70 23: 17.27 24: 14.94 25: 16.40 26: 16.27 27: 8.99 28: 8.01 29: 15.65 30: 16.60 31: 16.70 32: 15.51 33: 13.11 34: 17.40 35: 20.89 36: 15.77 37: 18.33 38: 15.28 39: 17.01 40: 10.38 41: 20.79 42: 14.69 43: 20.18 44: 6.00 45: 6.41 46: 13.50 47: 9.09 48: 8.82 49: 9.83 50: 16.06 51: 10.81 52: 8.60 53: 10.04 54: 13.87 55: 15.87 56: 18.44 57: 14.76 58: 11.32 59: 11.99 60: 15.97 61: 13.22 62: 9.40 63: 12.46 64: 10.21 65: 12.28 66: 10.07 67: 13.31 68: 9.49 69: 9.43 70: 9.49 71: 11.36 72: 12.22 73: 11.45 74: 10.12 75: 12.68 76: 11.22 77: 12.43 78: 15.51 79: 11.30 80: 18.50 81: 16.24 82: 11.83 83: 10.79 84: 10.35 85: 11.16 86: 11.16 87: 11.13 88: 10.75 89: 11.11 90: 11.48 91: 13.52 92: 11.58 93: 13.07 94: 12.26 95: 12.34 96: 11.23 97: 9.86 98: 9.71 99: 10.11 100: 6.40 101: 6.72 102: 5.84 103: 6.41 104: 8.53 105: 8.37 106: 6.85 107: 5.11 108: 5.71 109: 3.85 110: 3.53 111: 9.05 112: 8.32 113: 9.21 114: 8.30 115: 5.57 116: 5.55 117: 5.47 118: 4.71 119: 5.02 120: 4.13 121: 4.84 122: 3.01 123: 4.15 124: 3.80 125: 4.46 126: 4.00 127: 8.32 128: 12.40 129: 7.45 130: 7.91 131: 8.54 132: 7.54 133: 7.88 134: 6.15 135: 8.10 136: 8.59 137: 8.63 138: 6.24 139: 7.13 140: 7.04 141: 7.34 142: 6.23 143: 6.62 144: 7.46 145: 6.35 146: 7.94 147: 7.04 148: 7.00 149: 7.58 150: 6.69 151: 4.30 152: 2.39 153: 2.17 154: 4.86 155: 6.40 156: 6.89 157: 2.95 158: 3.26 159: 2.74 160: 8.35 161: 9.12 162: 8.85 163: 4.58 164: 2.19 165: 4.96 166: 2.58 167: 2.11 168: 4.10 169: 4.47 170: 4.85 171: 4.54 172: 4.77 173: 4.66 174: 4.27 175: 4.79 176: 4.98 177: 4.64 178: 5.13 179: 5.98 180: 3.78 181: 6.87 182: 7.88 183: 7.74 184: 7.13 185: 5.29 186: 6.64 187: 3.57 188: 3.24 189: 3.21 190: 4.31 191: 3.85 192: 4.01 193: 3.96 194: 4.68 195: 3.94 196: 10.76 197: 4.75 198: 5.38 199: 9.84 200: 10.67 201: 4.47 202: 4.33 203: 3.98 204: 4.05 205: 2.46 206: 3.06 207: 3.34 208: 3.15 209: 9.28 210: 9.51 211: 9.25 212: 2.28 213: 2.29 214: 2.27 215: 1.73 216: 1.74 217: 2.18 218: 2.20 219: 1.94 220: 2.09 221: 1.94 222: 1.91 223: 1.84 224: 2.04 225: 6.08 226: 1.60 227: 5.21 228: 7.42 229: 9.28 230: 3.77 231: 1.69 232: 1.58 233: 1.65 234: 1.75 235: 11.55 236: 11.55 237: 11.56 238: 11.51 239: 11.51 240: 11.52 241: 1.79 242: 1.72 243: 1.77 244: 1.80 245: 1.74 246: 1.77 247: 1.73 248: 1.74 249: 1.74 250: 1.74 251: 1.60 252: 2.01 253: 1.72 254: 1.65 255: 1.65 256: 1.75 257: 1.83 258: 1.70 259: 1.38 260: 1.72 261: 1.75 262: 1.75 263: 1.72 264: 1.49 265: 1.53 266: 1.47 267: 1.73 268: 2.02 269: 1.74 270: 2.05 271: 1.98 272: 1.80 273: 1.94 274: 1.94 275: 1.95 276: 1.65 277: 1.61 278: 1.40 279: 1.57 280: 1.79 281: 1.61 282: 1.78 283: 1.79 284: 1.78 285: 1.79 286: 1.83 287: 1.85 288: 1.88 289: 1.88 290: 1.89 291: 1.88 IR intensities (km·mol⁻¹) 1: 0.92 2: 1.33 3: 0.23 4: 0.17 5: 1.05 6: 1.44 7: 2.32 8: 2.23 9: 1.71 10: 1.82 11: 0.40 12: 0.97 13: 0.52 14: 0.14 15: 0.40 16: 1.77 17: 0.06 18: 2.05 19: 0.91 20: 1.46 21: 2.43 22: 2.36 23: 13.60 24: 9.09 25: 6.68 26: 5.63 27: 4.75 28: 3.00 29: 0.69 30: 7.98 31: 0.80 32: 2.43 33: 7.99 34: 1.38 35: 3.31 36: 1.30 37: 4.63 38: 3.85 39: 0.92 40: 0.80 41: 1.38 42: 3.43 43: 1.49 44: 2.47 45: 7.24 46: 6.41 47: 6.66 48: 2.14 49: 0.73 50: 14.83 51: 22.06 52: 3.18 53: 12.87 54: 18.08 55: 16.35 56: 22.32 57: 6.04 58: 5.92 59: 2.73 60: 18.93 61: 22.74 62: 1.55 63: 4.57 64: 5.98 65: 16.13 66: 5.83 67: 34.93 68: 3.30 69: 2.12 70: 19.25 71: 9.49 72: 14.06 73: 5.75 74: 4.14 75: 21.95 76: 22.54 77: 6.99 78: 1.51 79: 3.83 80: 59.81 81: 50.56 82: 10.29 83: 6.90 84: 5.72 85: 0.02 86: 0.01 87: 0.02 88: 6.89 89: 14.05 90: 3.95 91: 10.37 92: 9.14 93: 15.59 94: 0.60 95: 5.92 96: 1.61 97: 9.42 98: 13.38 99: 11.52 100: 10.29 101: 8.77 102: 13.35 103: 14.30 104: 22.78 105: 25.69 106: 15.24 107: 7.85 108: 6.26 109: 1.23 110: 0.06 111: 2.54 112: 7.46 113: 2.52 114: 3.89 115: 1.71 116: 7.19 117: 4.57 118: 2.66 119: 6.13 120: 2.22 121: 5.11 122: 0.73 123: 1.40 124: 0.37 125: 0.49 126: 0.12 127: 2.21 128: 45.73 129: 8.52 130: 31.97 131: 57.44 132: 22.24 133: 57.65 134: 24.89 135: 3.17 136: 2.63 137: 1.29 138: 31.31 139: 4.28 140: 9.17 141: 13.42 142: 3.34 143: 9.61 144: 21.43 145: 39.34 146: 32.25 147: 71.00 148: 54.53 149: 22.91 150: 2.68 151: 6.16 152: 2.78 153: 2.86 154: 7.38 155: 45.91 156: 18.42 157: 2.28 158: 2.89 159: 6.56 160: 61.45 161: 32.28 162: 43.49 163: 35.92 164: 7.45 165: 39.64 166: 2.37 167: 4.35 168: 45.88 169: 12.74 170: 29.69 171: 21.13 172: 26.29 173: 6.53 174: 18.12 175: 2.25 176: 10.40 177: 2.95 178: 59.95 179: 30.66 180: 13.67 181: 14.96 182: 26.10 183: 4.36 184: 1.91 185: 4.65 186: 35.81 187: 3.58 188: 0.49 189: 0.83 190: 18.04 191: 33.24 192: 13.78 193: 21.78 194: 3.25 195: 34.26 196: 0.96 197: 9.75 198: 12.34 199: 7.01 200: 6.00 201: 16.71 202: 3.14 203: 1.40 204: 2.85 205: 52.21 206: 3.96 207: 1.76 208: 6.01 209: 0.25 210: 0.19 211: 0.16 212: 0.86 213: 1.28 214: 0.75 215: 46.08 216: 64.39 217: 3.32 218: 12.12 219: 1.50 220: 1.36 221: 1.53 222: 1.15 223: 1.07 224: 0.26 225: 2.37 226: 1.11 227: 6.75 228: 12.01 229: 13.23 230: 3.08 231: 0.74 232: 1.72 233: 5.86 234: 3.36 235: 0.08 236: 0.01 237: 0.02 238: 18.25 239: 25.69 240: 38.79 241:163.08 242:120.41 243: 62.03 244: 76.02 245: 72.85 246: 48.30 247: 50.29 248: 74.08 249: 29.53 250:149.18 251: 84.58 252: 32.68 253: 26.96 254: 81.47 255: 55.66 256: 29.17 257: 90.17 258: 19.56 259: 7.77 260: 22.29 261: 51.77 262: 40.18 263: 14.03 264: 7.95 265: 8.04 266: 8.95 267: 51.86 268: 6.30 269: 38.60 270: 7.01 271: 9.01 272: 34.16 273: 39.03 274: 37.86 275: 36.11 276: 47.45 277: 37.64 278: 41.04 279: 37.30 280: 23.99 281: 25.96 282: 1.29 283: 12.20 284: 37.40 285: 32.05 286: 58.34 287: 54.89 288:111.32 289: 50.62 290: 4.33 291: 47.79 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 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 13.188968511114732 ................................................... : SETUP : :.................................................: : # frequencies 285 : : # 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 13.19 -2.22454 ( 0.48%) -1.45131 ( 99.52%) -1.45503 2 3.43 -3.02211 ( 0.00%) -1.85006 (100.00%) -1.85008 3 8.25 -2.50211 ( 0.07%) -1.59010 ( 99.93%) -1.59078 4 13.06 -2.23022 ( 0.46%) -1.45415 ( 99.54%) -1.45775 5 14.51 -2.16815 ( 0.70%) -1.42311 ( 99.30%) -1.42835 6 20.78 -1.95535 ( 2.90%) -1.31665 ( 97.10%) -1.33515 7 23.69 -1.87780 ( 4.80%) -1.27784 ( 95.20%) -1.30662 8 27.37 -1.79228 ( 8.24%) -1.23503 ( 91.76%) -1.28095 9 32.61 -1.68864 ( 15.33%) -1.18312 ( 84.67%) -1.26060 10 36.24 -1.62633 ( 21.63%) -1.15189 ( 78.37%) -1.25450 11 39.26 -1.57897 ( 27.55%) -1.12815 ( 72.45%) -1.25235 12 41.38 -1.54800 ( 31.93%) -1.11262 ( 68.07%) -1.25162 13 48.05 -1.45981 ( 46.02%) -1.06835 ( 53.98%) -1.24851 14 56.69 -1.36234 ( 62.29%) -1.01936 ( 37.71%) -1.23302 15 62.47 -1.30515 ( 70.91%) -0.99057 ( 29.09%) -1.21363 16 68.60 -1.25015 ( 77.99%) -0.96284 ( 22.01%) -1.18692 17 75.89 -1.19091 ( 84.15%) -0.93292 ( 15.85%) -1.15002 18 78.59 -1.17046 ( 85.92%) -0.92258 ( 14.08%) -1.13557 19 86.79 -1.11241 ( 90.08%) -0.89316 ( 9.92%) -1.09066 20 92.37 -1.07608 ( 92.09%) -0.87471 ( 7.91%) -1.06016 21 94.26 -1.06432 ( 92.66%) -0.86873 ( 7.34%) -1.04997 22 98.90 -1.03633 ( 93.87%) -0.85449 ( 6.13%) -1.02518 23 103.92 -1.00760 ( 94.91%) -0.83983 ( 5.09%) -0.99906 24 110.42 -0.97242 ( 95.97%) -0.82185 ( 4.03%) -0.96635 25 118.90 -0.92969 ( 96.97%) -0.79993 ( 3.03%) -0.92576 26 126.09 -0.89591 ( 97.59%) -0.78254 ( 2.41%) -0.89317 27 137.60 -0.84583 ( 98.29%) -0.75665 ( 1.71%) -0.84430 28 155.34 -0.77691 ( 98.94%) -0.72073 ( 1.06%) -0.77632 29 168.75 -0.73029 ( 99.24%) -0.69621 ( 0.76%) -0.73003 30 183.85 -0.68246 ( 99.46%) -0.67081 ( 0.54%) -0.68239 31 186.73 -0.67383 ( 99.49%) -0.66621 ( 0.51%) -0.67379 32 195.07 -0.64970 ( 99.57%) -0.65327 ( 0.43%) -0.64972 33 201.66 -0.63144 ( 99.62%) -0.64342 ( 0.38%) -0.63149 34 208.66 -0.61280 ( 99.67%) -0.63331 ( 0.33%) -0.61287 35 213.49 -0.60036 ( 99.70%) -0.62653 ( 0.30%) -0.60043 36 217.80 -0.58952 ( 99.72%) -0.62061 ( 0.28%) -0.58961 37 221.32 -0.58087 ( 99.74%) -0.61586 ( 0.26%) -0.58096 38 254.55 -0.50651 ( 99.85%) -0.57442 ( 0.15%) -0.50661 39 256.26 -0.50301 ( 99.86%) -0.57244 ( 0.14%) -0.50311 40 263.54 -0.48844 ( 99.87%) -0.56415 ( 0.13%) -0.48854 41 264.31 -0.48692 ( 99.87%) -0.56328 ( 0.13%) -0.48702 42 269.85 -0.47619 ( 99.88%) -0.55713 ( 0.12%) -0.47628 43 275.55 -0.46545 ( 99.89%) -0.55094 ( 0.11%) -0.46554 44 282.57 -0.45262 ( 99.90%) -0.54349 ( 0.10%) -0.45271 45 287.34 -0.44412 ( 99.91%) -0.53853 ( 0.09%) -0.44421 46 290.74 -0.43818 ( 99.91%) -0.53505 ( 0.09%) -0.43827 47 296.73 -0.42793 ( 99.92%) -0.52900 ( 0.08%) -0.42801 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.772E+26 29109.655 167.918 188.767 ROT 0.110E+09 888.752 2.981 39.770 INT 0.846E+34 29998.408 170.898 228.537 TR 0.207E+29 1481.254 4.968 45.782 TOT 31479.6615 175.8666 274.3188 1147.7499 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.501660E-01 0.847663E+00 0.130338E+00 0.717325E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -135.439264338195 Eh :: ::.................................................:: :: total energy -136.156589498332 Eh :: :: zero point energy 0.797496849355 Eh :: :: G(RRHO) w/o ZPVE -0.080171689218 Eh :: :: G(RRHO) contrib. 0.717325160137 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 -136.156589498332 Eh | | TOTAL ENTHALPY -135.308926615124 Eh | | TOTAL FREE ENERGY -135.439264338195 Eh | | GRADIENT NORM 0.000364483159 Eh/α | | HOMO-LUMO GAP 0.972311846058 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:26.642 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 46.754 sec * cpu-time: 0 d, 0 h, 6 min, 5.149 sec * ratio c/w: 7.810 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.137 sec * cpu-time: 0 d, 0 h, 0 min, 1.056 sec * ratio c/w: 7.683 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 13.178 sec * cpu-time: 0 d, 0 h, 1 min, 45.285 sec * ratio c/w: 7.989 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 32.995 sec * cpu-time: 0 d, 0 h, 4 min, 17.122 sec * ratio c/w: 7.793 speedup