----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:30:04.034 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111211111112111111111111111111111111111111111111111111111111111 111111111111111111111111111111111111111111111111111111111111111112222 # atoms in fragment 1/2: 135 6 fragment masses (1/2) : 817.14 19.05 CMA distance (Bohr) : 2.927 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 309 : : # atomic orbitals 308 : : # shells 196 : : # electrons 313 : : 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 -166.5241490 -0.166524E+03 0.455E+00 2.06 0.0 T 2 -167.0859750 -0.561826E+00 0.380E+00 0.09 1.0 T 3 -168.2686667 -0.118269E+01 0.485E+00 1.90 1.0 T 4 -168.4124243 -0.143758E+00 0.130E+00 2.25 1.0 T 5 -168.3442963 0.681280E-01 0.342E+00 2.30 1.0 T 6 -168.4117369 -0.674406E-01 0.489E-01 2.38 1.0 T 7 -168.4160941 -0.435727E-02 0.780E-01 2.35 1.0 T 8 -168.4207961 -0.470194E-02 0.150E-01 2.32 1.0 T 9 -168.4210836 -0.287574E-03 0.857E-02 2.32 1.0 T 10 -168.4211025 -0.188795E-04 0.629E-02 2.32 1.0 T 11 -168.4211043 -0.181003E-05 0.630E-02 2.32 1.0 T 12 -168.4211209 -0.166092E-04 0.516E-02 2.32 1.0 T 13 -168.4211324 -0.114553E-04 0.359E-02 2.32 1.0 T 14 -168.4211390 -0.663723E-05 0.132E-02 2.32 1.0 T 15 -168.4211397 -0.665455E-06 0.378E-03 2.32 2.2 T 16 -168.4211399 -0.224037E-06 0.195E-03 2.32 4.3 T 17 -168.4211400 -0.436164E-07 0.663E-04 2.32 12.7 T 18 -168.4211400 -0.254710E-08 0.121E-04 2.32 69.8 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6424057 -17.4807 ... ... ... ... 151 2.0000 -0.3346311 -9.1058 152 2.0000 -0.3294293 -8.9642 153 2.0000 -0.3064479 -8.3389 154 2.0000 -0.2986382 -8.1264 155 2.0000 -0.2886539 -7.8547 156 1.7568 -0.2474917 -6.7346 157 1.2432 -0.2453346 -6.6759 (HOMO) 158 -0.1600124 -4.3542 (LUMO) 159 -0.1454996 -3.9592 160 -0.1018714 -2.7721 161 -0.0570827 -1.5533 162 -0.0184766 -0.5028 ... ... ... 308 2.2225532 60.4788 ------------------------------------------------------------- HL-Gap 0.0853222 Eh 2.3217 eV Fermi-level -0.2245433 Eh -6.1101 eV SCC (total) 0 d, 0 h, 0 min, 0.296 sec SCC setup ... 0 min, 0.004 sec ( 1.382%) Dispersion ... 0 min, 0.003 sec ( 1.017%) classical contributions ... 0 min, 0.000 sec ( 0.084%) integral evaluation ... 0 min, 0.012 sec ( 3.903%) iterations ... 0 min, 0.211 sec ( 71.164%) molecular gradient ... 0 min, 0.065 sec ( 21.975%) printout ... 0 min, 0.001 sec ( 0.465%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.389944857317 Eh :: :: total w/o Gsasa/hb -166.346606356377 Eh :: :: gradient norm 0.089511855985 Eh/a0 :: :: HOMO-LUMO gap 2.321734634465 eV :: ::.................................................:: :: SCC energy -168.421139972556 Eh :: :: -> isotropic ES 0.091270701330 Eh :: :: -> anisotropic ES 0.056435436160 Eh :: :: -> anisotropic XC 0.102845581199 Eh :: :: -> dispersion -0.187861822906 Eh :: :: -> Gsolv -0.045604539322 Eh :: :: -> Gelec -0.002266038382 Eh :: :: -> Gsasa -0.047862380812 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.018540994738 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 423 : : ANC micro-cycles 20 : : degrees of freedom 417 : :.................................................: : 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 1.0792581458501553E-002 Lowest eigenvalues of input Hessian 0.010000 0.010378 0.010773 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010805 0.010819 0.010847 0.010875 0.010985 0.011092 0.011127 0.011292 0.011356 Highest eigenvalues 1.413019 1.455266 1.460224 1.470228 1.497163 1.499310 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.4211400 -0.168421E+03 0.129E-04 2.32 0.0 T 2 -168.4211400 0.298067E-08 0.834E-04 2.32 10.1 T 3 -168.4211400 -0.305914E-08 0.224E-05 2.32 376.5 T SCC iter. ... 0 min, 0.037 sec gradient ... 0 min, 0.065 sec * total energy : -166.3899449 Eh change -0.2377760E-09 Eh gradient norm : 0.0895122 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3795005 α lambda -0.2070968E-01 maximum displ.: 0.0780750 α in ANC's #209, #169, #262, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.5189300 -0.168519E+03 0.730E-01 2.34 0.0 T 2 -168.4798989 0.390311E-01 0.302E+00 2.28 1.0 T 3 -168.5202669 -0.403680E-01 0.459E-01 2.33 1.0 T 4 -168.5213639 -0.109696E-02 0.251E-01 2.35 1.0 T 5 -168.5212073 0.156570E-03 0.274E-01 2.33 1.0 T 6 -168.5214551 -0.247807E-03 0.172E-01 2.34 1.0 T 7 -168.5216232 -0.168099E-03 0.370E-02 2.34 1.0 T 8 -168.5216339 -0.106906E-04 0.169E-02 2.34 1.0 T 9 -168.5216344 -0.506124E-06 0.113E-02 2.34 1.0 T 10 -168.5216343 0.118451E-06 0.136E-02 2.34 1.0 T 11 -168.5216353 -0.102429E-05 0.111E-03 2.34 7.6 T 12 -168.5216353 -0.191245E-07 0.812E-04 2.34 10.4 T 13 -168.5216353 -0.142512E-08 0.633E-04 2.34 13.3 T SCC iter. ... 0 min, 0.151 sec gradient ... 0 min, 0.065 sec * total energy : -166.4026237 Eh change -0.1267887E-01 Eh gradient norm : 0.0393575 Eh/α predicted -0.1184811E-01 ( -6.55%) displ. norm : 0.3989813 α lambda -0.7137942E-02 maximum displ.: 0.1808046 α in ANC's #37, #38, #64, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.5815741 -0.168582E+03 0.366E-01 2.26 0.0 T 2 -168.5607327 0.208415E-01 0.200E+00 2.23 1.0 T 3 -168.5823200 -0.215873E-01 0.742E-02 2.25 1.0 T 4 -168.5821877 0.132257E-03 0.149E-01 2.26 1.0 T 5 -168.5822724 -0.846297E-04 0.108E-01 2.25 1.0 T 6 -168.5823566 -0.842921E-04 0.293E-02 2.26 1.0 T 7 -168.5823632 -0.658339E-05 0.115E-02 2.25 1.0 T 8 -168.5823667 -0.345182E-05 0.804E-03 2.25 1.0 T 9 -168.5823674 -0.765425E-06 0.353E-03 2.25 2.4 T 10 -168.5823677 -0.283435E-06 0.109E-03 2.25 7.7 T 11 -168.5823677 -0.921418E-08 0.972E-04 2.25 8.7 T 12 -168.5823677 -0.686893E-08 0.538E-04 2.25 15.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.065 sec * total energy : -166.4060543 Eh change -0.3430553E-02 Eh gradient norm : 0.0152649 Eh/α predicted -0.4137101E-02 ( 20.60%) displ. norm : 0.2233858 α lambda -0.1390188E-02 maximum displ.: 0.0842703 α in ANC's #37, #57, #12, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.5802605 -0.168580E+03 0.111E-01 2.24 0.0 T 2 -168.5787290 0.153150E-02 0.605E-01 2.24 1.0 T 3 -168.5803003 -0.157136E-02 0.540E-02 2.24 1.0 T 4 -168.5802963 0.402302E-05 0.565E-02 2.24 1.0 T 5 -168.5802699 0.264166E-04 0.747E-02 2.23 1.0 T 6 -168.5803123 -0.424378E-04 0.528E-03 2.24 1.6 T 7 -168.5803127 -0.312391E-06 0.338E-03 2.24 2.5 T 8 -168.5803127 -0.803331E-07 0.187E-03 2.24 4.5 T 9 -168.5803128 -0.156176E-07 0.838E-04 2.24 10.0 T 10 -168.5803128 -0.889347E-08 0.548E-04 2.24 15.4 T SCC iter. ... 0 min, 0.117 sec gradient ... 0 min, 0.065 sec * total energy : -166.4070084 Eh change -0.9540941E-03 Eh gradient norm : 0.0068486 Eh/α predicted -0.7298590E-03 ( -23.50%) displ. norm : 0.3152154 α lambda -0.8852188E-03 maximum displ.: 0.1319703 α in ANC's #37, #12, #17, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.5721543 -0.168572E+03 0.548E-02 2.21 0.0 T 2 -168.5717204 0.433946E-03 0.273E-01 2.22 1.0 T 3 -168.5721700 -0.449584E-03 0.380E-02 2.21 1.0 T 4 -168.5721724 -0.242501E-05 0.315E-02 2.21 1.0 T 5 -168.5721694 0.293898E-05 0.389E-02 2.21 1.0 T 6 -168.5721764 -0.695966E-05 0.852E-03 2.21 1.0 T 7 -168.5721773 -0.885122E-06 0.362E-03 2.21 2.3 T 8 -168.5721774 -0.609298E-07 0.132E-03 2.21 6.4 T 9 -168.5721774 -0.242673E-07 0.756E-04 2.21 11.1 T 10 -168.5721774 -0.210755E-07 0.253E-04 2.21 33.3 T SCC iter. ... 0 min, 0.118 sec gradient ... 0 min, 0.066 sec * total energy : -166.4076356 Eh change -0.6271803E-03 Eh gradient norm : 0.0053430 Eh/α predicted -0.4865892E-03 ( -22.42%) displ. norm : 0.3499190 α lambda -0.5789928E-03 maximum displ.: 0.1410164 α in ANC's #37, #12, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.5689695 -0.168569E+03 0.753E-02 2.18 0.0 T 2 -168.5679577 0.101180E-02 0.388E-01 2.19 1.0 T 3 -168.5690054 -0.104773E-02 0.327E-02 2.18 1.0 T 4 -168.5690095 -0.407795E-05 0.197E-02 2.18 1.0 T 5 -168.5690010 0.850968E-05 0.493E-02 2.18 1.0 T 6 -168.5690107 -0.975493E-05 0.815E-03 2.18 1.0 T 7 -168.5690114 -0.659932E-06 0.429E-03 2.18 2.0 T 8 -168.5690115 -0.789638E-07 0.157E-03 2.18 5.4 T 9 -168.5690115 -0.462483E-07 0.713E-04 2.18 11.8 T 10 -168.5690115 -0.194659E-07 0.206E-04 2.18 41.0 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.066 sec * total energy : -166.4080570 Eh change -0.4214345E-03 Eh gradient norm : 0.0062286 Eh/α predicted -0.3249440E-03 ( -22.90%) displ. norm : 0.3801039 α lambda -0.4690261E-03 maximum displ.: 0.1465265 α in ANC's #12, #37, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.5689707 -0.168569E+03 0.476E-02 2.16 0.0 T 2 -168.5687262 0.244491E-03 0.200E-01 2.17 1.0 T 3 -168.5689785 -0.252319E-03 0.400E-02 2.16 1.0 T 4 -168.5689826 -0.408469E-05 0.268E-02 2.16 1.0 T 5 -168.5689765 0.607663E-05 0.425E-02 2.16 1.0 T 6 -168.5689851 -0.861386E-05 0.686E-03 2.16 1.2 T 7 -168.5689857 -0.547091E-06 0.293E-03 2.16 2.9 T 8 -168.5689857 -0.337903E-07 0.114E-03 2.16 7.4 T 9 -168.5689857 -0.289241E-07 0.534E-04 2.16 15.8 T 10 -168.5689857 -0.723222E-08 0.406E-04 2.16 20.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.066 sec * total energy : -166.4084073 Eh change -0.3503357E-03 Eh gradient norm : 0.0053435 Eh/α predicted -0.2683967E-03 ( -23.39%) displ. norm : 0.4166727 α lambda -0.4332276E-03 maximum displ.: 0.1696702 α in ANC's #12, #8, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.5720465 -0.168572E+03 0.445E-02 2.15 0.0 T 2 -168.5718508 0.195652E-03 0.171E-01 2.15 1.0 T 3 -168.5720545 -0.203669E-03 0.300E-02 2.14 1.0 T 4 -168.5720565 -0.197223E-05 0.211E-02 2.15 1.0 T 5 -168.5720488 0.762976E-05 0.484E-02 2.15 1.0 T 6 -168.5720583 -0.951299E-05 0.668E-03 2.15 1.3 T 7 -168.5720586 -0.282560E-06 0.308E-03 2.15 2.7 T 8 -168.5720587 -0.577065E-07 0.930E-04 2.15 9.1 T 9 -168.5720587 -0.117951E-07 0.568E-04 2.15 14.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -166.4087330 Eh change -0.3256746E-03 Eh gradient norm : 0.0039771 Eh/α predicted -0.2542244E-03 ( -21.94%) displ. norm : 0.4258243 α lambda -0.3799229E-03 maximum displ.: 0.1886832 α in ANC's #12, #8, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.5751877 -0.168575E+03 0.345E-02 2.14 0.0 T 2 -168.5751227 0.649388E-04 0.123E-01 2.14 1.0 T 3 -168.5751896 -0.668781E-04 0.307E-02 2.14 1.0 T 4 -168.5751920 -0.236897E-05 0.177E-02 2.14 1.0 T 5 -168.5751926 -0.667658E-06 0.861E-03 2.14 1.0 T 6 -168.5751929 -0.296767E-06 0.684E-03 2.14 1.2 T 7 -168.5751932 -0.297049E-06 0.281E-03 2.14 3.0 T 8 -168.5751933 -0.438066E-07 0.109E-03 2.14 7.7 T 9 -168.5751933 -0.121490E-07 0.456E-04 2.14 18.5 T 10 -168.5751933 -0.206529E-08 0.112E-04 2.14 75.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.066 sec * total energy : -166.4090213 Eh change -0.2883120E-03 Eh gradient norm : 0.0040252 Eh/α predicted -0.2244204E-03 ( -22.16%) displ. norm : 0.4104761 α lambda -0.3153237E-03 maximum displ.: 0.1842538 α in ANC's #12, #8, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.5771554 -0.168577E+03 0.266E-02 2.14 0.0 T 2 -168.5771443 0.111934E-04 0.492E-02 2.14 1.0 T 3 -168.5771525 -0.822424E-05 0.354E-02 2.14 1.0 T 4 -168.5771555 -0.307000E-05 0.232E-02 2.14 1.0 T 5 -168.5771525 0.305374E-05 0.309E-02 2.14 1.0 T 6 -168.5771579 -0.545621E-05 0.409E-03 2.14 2.1 T 7 -168.5771581 -0.100905E-06 0.197E-03 2.14 4.3 T 8 -168.5771581 -0.238037E-07 0.528E-04 2.14 15.9 T 9 -168.5771581 -0.225953E-08 0.452E-04 2.14 18.6 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.065 sec * total energy : -166.4092611 Eh change -0.2398384E-03 Eh gradient norm : 0.0042247 Eh/α predicted -0.1842298E-03 ( -23.19%) displ. norm : 0.3852887 α lambda -0.2472580E-03 maximum displ.: 0.1832983 α in ANC's #12, #8, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.5769871 -0.168577E+03 0.258E-02 2.14 0.0 T 2 -168.5769625 0.245130E-04 0.674E-02 2.14 1.0 T 3 -168.5769874 -0.248852E-04 0.257E-02 2.14 1.0 T 4 -168.5769869 0.550630E-06 0.240E-02 2.14 1.0 T 5 -168.5769857 0.121802E-05 0.295E-02 2.14 1.0 T 6 -168.5769899 -0.422707E-05 0.389E-03 2.14 2.2 T 7 -168.5769900 -0.152982E-06 0.171E-03 2.14 4.9 T 8 -168.5769901 -0.103796E-07 0.795E-04 2.14 10.6 T 9 -168.5769901 -0.969948E-09 0.492E-04 2.14 17.1 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.066 sec * total energy : -166.4094458 Eh change -0.1846958E-03 Eh gradient norm : 0.0035985 Eh/α predicted -0.1419819E-03 ( -23.13%) displ. norm : 0.3194647 α lambda -0.1730257E-03 maximum displ.: 0.1562392 α in ANC's #12, #8, #7, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.5762292 -0.168576E+03 0.326E-02 2.14 0.0 T 2 -168.5761039 0.125285E-03 0.155E-01 2.14 1.0 T 3 -168.5762343 -0.130419E-03 0.173E-02 2.14 1.0 T 4 -168.5762318 0.250688E-05 0.277E-02 2.14 1.0 T 5 -168.5762341 -0.221957E-05 0.167E-02 2.14 1.0 T 6 -168.5762357 -0.159910E-05 0.420E-03 2.14 2.0 T 7 -168.5762359 -0.280230E-06 0.116E-03 2.14 7.2 T 8 -168.5762359 -0.929660E-08 0.110E-03 2.14 7.7 T 9 -168.5762359 0.309396E-08 0.668E-04 2.14 12.6 T 10 -168.5762360 -0.110259E-07 0.320E-04 2.14 26.3 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.068 sec * total energy : -166.4095743 Eh change -0.1284479E-03 Eh gradient norm : 0.0026816 Eh/α predicted -0.9534339E-04 ( -25.77%) displ. norm : 0.2694315 α lambda -0.1276743E-03 maximum displ.: 0.1342053 α in ANC's #12, #8, #14, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.5753751 -0.168575E+03 0.313E-02 2.13 0.0 T 2 -168.5752528 0.122362E-03 0.151E-01 2.13 1.0 T 3 -168.5753807 -0.127978E-03 0.162E-02 2.13 1.0 T 4 -168.5753791 0.169774E-05 0.255E-02 2.13 1.0 T 5 -168.5753805 -0.148162E-05 0.108E-02 2.13 1.0 T 6 -168.5753819 -0.139526E-05 0.460E-03 2.13 1.8 T 7 -168.5753822 -0.256975E-06 0.856E-04 2.13 9.8 T 8 -168.5753822 0.117060E-08 0.747E-04 2.13 11.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.066 sec * total energy : -166.4096703 Eh change -0.9605558E-04 Eh gradient norm : 0.0023145 Eh/α predicted -0.6847350E-04 ( -28.71%) displ. norm : 0.2564521 α lambda -0.1115258E-03 maximum displ.: 0.1224186 α in ANC's #12, #8, #14, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.5749418 -0.168575E+03 0.258E-02 2.12 0.0 T 2 -168.5748779 0.638957E-04 0.111E-01 2.13 1.0 T 3 -168.5749460 -0.681312E-04 0.144E-02 2.13 1.0 T 4 -168.5749433 0.274238E-05 0.283E-02 2.12 1.0 T 5 -168.5749458 -0.247638E-05 0.895E-03 2.13 1.0 T 6 -168.5749469 -0.109702E-05 0.518E-03 2.13 1.6 T 7 -168.5749471 -0.243167E-06 0.865E-04 2.13 9.7 T 8 -168.5749471 0.271106E-08 0.847E-04 2.13 9.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.068 sec * total energy : -166.4097546 Eh change -0.8428656E-04 Eh gradient norm : 0.0025703 Eh/α predicted -0.5943335E-04 ( -29.49%) displ. norm : 0.2660163 α lambda -0.1042728E-03 maximum displ.: 0.1174609 α in ANC's #12, #8, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.5749140 -0.168575E+03 0.215E-02 2.12 0.0 T 2 -168.5748919 0.220537E-04 0.732E-02 2.12 1.0 T 3 -168.5749169 -0.249535E-04 0.150E-02 2.12 1.0 T 4 -168.5749148 0.204268E-05 0.245E-02 2.12 1.0 T 5 -168.5749165 -0.170798E-05 0.130E-02 2.12 1.0 T 6 -168.5749176 -0.106351E-05 0.590E-03 2.12 1.4 T 7 -168.5749180 -0.410149E-06 0.927E-04 2.12 9.1 T 8 -168.5749180 0.431413E-09 0.885E-04 2.12 9.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4098319 Eh change -0.7726574E-04 Eh gradient norm : 0.0027237 Eh/α predicted -0.5582615E-04 ( -27.75%) displ. norm : 0.2428262 α lambda -0.8495660E-04 maximum displ.: 0.1066767 α in ANC's #8, #12, #17, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.5753349 -0.168575E+03 0.190E-02 2.12 0.0 T 2 -168.5753221 0.128086E-04 0.514E-02 2.11 1.0 T 3 -168.5753369 -0.147242E-04 0.146E-02 2.12 1.0 T 4 -168.5753357 0.118310E-05 0.208E-02 2.12 1.0 T 5 -168.5753362 -0.525117E-06 0.177E-02 2.12 1.0 T 6 -168.5753378 -0.157704E-05 0.337E-03 2.12 2.5 T 7 -168.5753380 -0.207790E-06 0.101E-03 2.12 8.3 T 8 -168.5753380 -0.112681E-07 0.743E-04 2.12 11.3 T 9 -168.5753380 -0.136271E-08 0.406E-04 2.12 20.7 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.066 sec * total energy : -166.4098952 Eh change -0.6329160E-04 Eh gradient norm : 0.0022990 Eh/α predicted -0.4498490E-04 ( -28.92%) displ. norm : 0.2158825 α lambda -0.6963425E-04 maximum displ.: 0.0953794 α in ANC's #8, #12, #17, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.5760894 -0.168576E+03 0.256E-02 2.11 0.0 T 2 -168.5760308 0.586355E-04 0.104E-01 2.11 1.0 T 3 -168.5760931 -0.622844E-04 0.115E-02 2.11 1.0 T 4 -168.5760911 0.195781E-05 0.237E-02 2.11 1.0 T 5 -168.5760929 -0.174393E-05 0.109E-02 2.11 1.0 T 6 -168.5760936 -0.733824E-06 0.219E-03 2.11 3.8 T 7 -168.5760937 -0.925410E-07 0.122E-03 2.11 6.9 T 8 -168.5760937 -0.131272E-07 0.599E-04 2.11 14.1 T 9 -168.5760937 -0.148168E-08 0.273E-04 2.11 30.9 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.067 sec * total energy : -166.4099462 Eh change -0.5098183E-04 Eh gradient norm : 0.0017505 Eh/α predicted -0.3644319E-04 ( -28.52%) displ. norm : 0.2792526 α lambda -0.5098207E-04 maximum displ.: 0.1251935 α in ANC's #8, #17, #12, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.5764786 -0.168576E+03 0.416E-02 2.11 0.0 T 2 -168.5763043 0.174353E-03 0.176E-01 2.11 1.0 T 3 -168.5764879 -0.183678E-03 0.136E-02 2.11 1.0 T 4 -168.5764850 0.297892E-05 0.298E-02 2.11 1.0 T 5 -168.5764872 -0.221893E-05 0.152E-02 2.11 1.0 T 6 -168.5764886 -0.145376E-05 0.344E-03 2.11 2.5 T 7 -168.5764888 -0.158781E-06 0.129E-03 2.11 6.5 T 8 -168.5764888 -0.111020E-07 0.844E-04 2.11 10.0 T 9 -168.5764888 -0.350553E-08 0.506E-04 2.11 16.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.067 sec * total energy : -166.4099928 Eh change -0.4659330E-04 Eh gradient norm : 0.0020851 Eh/α predicted -0.2637618E-04 ( -43.39%) displ. norm : 0.0943440 α lambda -0.2749579E-04 maximum displ.: 0.0416451 α in ANC's #8, #5, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.5764723 -0.168576E+03 0.149E-02 2.11 0.0 T 2 -168.5764467 0.255248E-04 0.779E-02 2.11 1.0 T 3 -168.5764730 -0.262637E-04 0.702E-03 2.11 1.2 T 4 -168.5764730 -0.426581E-09 0.634E-03 2.11 1.3 T 5 -168.5764728 0.154347E-06 0.668E-03 2.11 1.3 T 6 -168.5764732 -0.337452E-06 0.106E-03 2.11 8.0 T 7 -168.5764732 -0.657187E-08 0.660E-04 2.11 12.8 T 8 -168.5764732 -0.308410E-08 0.154E-04 2.11 54.5 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.067 sec * total energy : -166.4100168 Eh change -0.2401008E-04 Eh gradient norm : 0.0016948 Eh/α predicted -0.1387458E-04 ( -42.21%) displ. norm : 0.4107933 α lambda -0.7431496E-04 maximum displ.: 0.1774907 α in ANC's #8, #5, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.5748178 -0.168575E+03 0.435E-02 2.11 0.0 T 2 -168.5746658 0.151950E-03 0.192E-01 2.10 1.0 T 3 -168.5748224 -0.156550E-03 0.281E-02 2.10 1.0 T 4 -168.5748221 0.282797E-06 0.275E-02 2.10 1.0 T 5 -168.5748188 0.327734E-05 0.291E-02 2.10 1.0 T 6 -168.5748251 -0.632612E-05 0.501E-03 2.10 1.7 T 7 -168.5748254 -0.220168E-06 0.232E-03 2.10 3.6 T 8 -168.5748254 -0.355723E-07 0.662E-04 2.10 12.7 T 9 -168.5748254 -0.566706E-08 0.454E-04 2.10 18.5 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.067 sec * total energy : -166.4100698 Eh change -0.5301712E-04 Eh gradient norm : 0.0023277 Eh/α predicted -0.3994869E-04 ( -24.65%) displ. norm : 0.0593900 α lambda -0.1894684E-04 maximum displ.: 0.0273335 α in ANC's #8, #9, #5, ... * RMSD in coord.: 0.3673246 α energy gain -0.2012493E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0058919777044296E-002 Lowest eigenvalues of input Hessian 0.010000 0.010045 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010083 0.010142 0.010215 0.010222 0.010365 0.010385 0.010547 0.010640 0.010718 0.010773 Highest eigenvalues 1.485364 1.494241 1.497227 1.505758 1.534562 1.544450 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.5753715 -0.168575E+03 0.125E-02 2.10 0.0 T 2 -168.5753501 0.214199E-04 0.653E-02 2.10 1.0 T 3 -168.5753722 -0.221140E-04 0.673E-03 2.10 1.3 T 4 -168.5753723 -0.111735E-06 0.466E-03 2.10 1.8 T 5 -168.5753723 0.404609E-08 0.358E-03 2.10 2.4 T 6 -168.5753724 -0.925907E-07 0.987E-04 2.10 8.5 T 7 -168.5753724 -0.109307E-07 0.494E-04 2.10 17.1 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.066 sec * total energy : -166.4100863 Eh change -0.1652283E-04 Eh gradient norm : 0.0018368 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0418369 α lambda -0.1678467E-04 maximum displ.: 0.0128212 α in ANC's #5, #10, #18, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.5761773 -0.168576E+03 0.192E-02 2.10 0.0 T 2 -168.5761315 0.457958E-04 0.103E-01 2.10 1.0 T 3 -168.5761787 -0.471982E-04 0.991E-03 2.10 1.0 T 4 -168.5761790 -0.267734E-06 0.537E-03 2.10 1.6 T 5 -168.5761789 0.631427E-07 0.536E-03 2.10 1.6 T 6 -168.5761791 -0.206532E-06 0.930E-04 2.10 9.1 T 7 -168.5761791 -0.370682E-08 0.746E-04 2.10 11.3 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101046 Eh change -0.1824409E-04 Eh gradient norm : 0.0007115 Eh/α predicted -0.8402802E-05 ( -53.94%) displ. norm : 0.0896104 α lambda -0.2013446E-04 maximum displ.: 0.0340456 α in ANC's #5, #10, #37, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.5764522 -0.168576E+03 0.288E-02 2.10 0.0 T 2 -168.5763591 0.931291E-04 0.151E-01 2.11 1.0 T 3 -168.5764550 -0.959436E-04 0.122E-02 2.10 1.0 T 4 -168.5764551 -0.762272E-07 0.112E-02 2.10 1.0 T 5 -168.5764545 0.648930E-06 0.127E-02 2.10 1.0 T 6 -168.5764556 -0.117786E-05 0.219E-03 2.10 3.8 T 7 -168.5764557 -0.347792E-07 0.113E-03 2.10 7.5 T 8 -168.5764557 -0.168132E-07 0.474E-04 2.10 17.8 T 9 -168.5764557 -0.218043E-08 0.227E-04 2.10 37.1 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101178 Eh change -0.1323982E-04 Eh gradient norm : 0.0015583 Eh/α predicted -0.1010364E-04 ( -23.69%) displ. norm : 0.0563465 α lambda -0.1110839E-04 maximum displ.: 0.0276094 α in ANC's #5, #10, #24, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.5758725 -0.168576E+03 0.204E-02 2.10 0.0 T 2 -168.5758288 0.436658E-04 0.861E-02 2.11 1.0 T 3 -168.5758747 -0.458956E-04 0.626E-03 2.10 1.3 T 4 -168.5758745 0.268806E-06 0.863E-03 2.10 1.0 T 5 -168.5758748 -0.318477E-06 0.473E-03 2.10 1.8 T 6 -168.5758749 -0.144344E-06 0.228E-03 2.10 3.7 T 7 -168.5758750 -0.593869E-07 0.551E-04 2.10 15.3 T 8 -168.5758750 -0.421005E-08 0.607E-04 2.10 13.9 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101266 Eh change -0.8823313E-05 Eh gradient norm : 0.0011768 Eh/α predicted -0.5564790E-05 ( -36.93%) displ. norm : 0.0491851 α lambda -0.7596809E-05 maximum displ.: 0.0268015 α in ANC's #5, #10, #44, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.5759696 -0.168576E+03 0.193E-02 2.11 0.0 T 2 -168.5759145 0.550746E-04 0.111E-01 2.11 1.0 T 3 -168.5759711 -0.566677E-04 0.711E-03 2.11 1.2 T 4 -168.5759713 -0.186304E-06 0.482E-03 2.11 1.7 T 5 -168.5759714 -0.507200E-07 0.278E-03 2.11 3.0 T 6 -168.5759714 -0.611267E-07 0.120E-03 2.11 7.0 T 7 -168.5759715 -0.790251E-08 0.527E-04 2.11 16.0 T 8 -168.5759715 -0.289094E-08 0.285E-04 2.11 29.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101354 Eh change -0.8827736E-05 Eh gradient norm : 0.0007659 Eh/α predicted -0.3802999E-05 ( -56.92%) displ. norm : 0.1230120 α lambda -0.1451817E-04 maximum displ.: 0.0667131 α in ANC's #5, #10, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.5762267 -0.168576E+03 0.864E-03 2.11 0.0 T 2 -168.5762264 0.279045E-06 0.111E-02 2.11 1.0 T 3 -168.5762264 -0.231500E-07 0.109E-02 2.11 1.0 T 4 -168.5762266 -0.219640E-06 0.847E-03 2.11 1.0 T 5 -168.5762268 -0.186553E-06 0.631E-03 2.11 1.3 T 6 -168.5762270 -0.199301E-06 0.187E-03 2.11 4.5 T 7 -168.5762271 -0.350905E-07 0.422E-04 2.11 19.9 T 8 -168.5762271 -0.229036E-08 0.337E-04 2.11 25.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101489 Eh change -0.1348130E-04 Eh gradient norm : 0.0009832 Eh/α predicted -0.7324447E-05 ( -45.67%) displ. norm : 0.0982807 α lambda -0.6932109E-05 maximum displ.: 0.0558178 α in ANC's #5, #10, #3, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.5759634 -0.168576E+03 0.225E-02 2.11 0.0 T 2 -168.5758918 0.716865E-04 0.130E-01 2.11 1.0 T 3 -168.5759656 -0.738356E-04 0.468E-03 2.11 1.8 T 4 -168.5759647 0.904779E-06 0.125E-02 2.11 1.0 T 5 -168.5759656 -0.904826E-06 0.264E-03 2.11 3.2 T 6 -168.5759657 -0.939988E-07 0.144E-03 2.11 5.8 T 7 -168.5759657 -0.880732E-08 0.477E-04 2.11 17.6 T 8 -168.5759657 -0.666918E-08 0.174E-04 2.11 48.3 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101566 Eh change -0.7670318E-05 Eh gradient norm : 0.0007928 Eh/α predicted -0.3486064E-05 ( -54.55%) displ. norm : 0.0994105 α lambda -0.6702874E-05 maximum displ.: 0.0581349 α in ANC's #5, #10, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.5759656 -0.168576E+03 0.123E-02 2.11 0.0 T 2 -168.5759476 0.179945E-04 0.653E-02 2.11 1.0 T 3 -168.5759662 -0.185806E-04 0.339E-03 2.11 2.5 T 4 -168.5759657 0.478081E-06 0.766E-03 2.11 1.1 T 5 -168.5759661 -0.435915E-06 0.278E-03 2.11 3.0 T 6 -168.5759662 -0.597492E-07 0.995E-04 2.11 8.5 T 7 -168.5759662 -0.726166E-08 0.230E-04 2.11 36.5 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.065 sec * total energy : -166.4101646 Eh change -0.7978074E-05 Eh gradient norm : 0.0004852 Eh/α predicted -0.3369350E-05 ( -57.77%) displ. norm : 0.1275554 α lambda -0.8439572E-05 maximum displ.: 0.0757258 α in ANC's #5, #10, #3, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.5760688 -0.168576E+03 0.109E-02 2.11 0.0 T 2 -168.5760579 0.109049E-04 0.437E-02 2.11 1.0 T 3 -168.5760693 -0.113627E-04 0.618E-03 2.11 1.4 T 4 -168.5760686 0.692270E-06 0.133E-02 2.11 1.0 T 5 -168.5760693 -0.732232E-06 0.296E-03 2.11 2.8 T 6 -168.5760694 -0.673141E-07 0.820E-04 2.11 10.3 T 7 -168.5760694 -0.683229E-08 0.335E-04 2.11 25.1 T SCC iter. ... 0 min, 0.083 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101738 Eh change -0.9210393E-05 Eh gradient norm : 0.0005849 Eh/α predicted -0.4252890E-05 ( -53.83%) displ. norm : 0.1377495 α lambda -0.8158491E-05 maximum displ.: 0.0828661 α in ANC's #5, #10, #3, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.5760484 -0.168576E+03 0.135E-02 2.11 0.0 T 2 -168.5760287 0.197749E-04 0.653E-02 2.11 1.0 T 3 -168.5760491 -0.203973E-04 0.622E-03 2.11 1.4 T 4 -168.5760481 0.971779E-06 0.135E-02 2.11 1.0 T 5 -168.5760491 -0.100596E-05 0.391E-03 2.11 2.2 T 6 -168.5760492 -0.961166E-07 0.918E-04 2.11 9.2 T 7 -168.5760492 -0.776808E-08 0.358E-04 2.11 23.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101825 Eh change -0.8694506E-05 Eh gradient norm : 0.0008313 Eh/α predicted -0.4114782E-05 ( -52.67%) displ. norm : 0.1345042 α lambda -0.7581951E-05 maximum displ.: 0.0809420 α in ANC's #5, #10, #3, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.5759437 -0.168576E+03 0.153E-02 2.11 0.0 T 2 -168.5759170 0.267668E-04 0.796E-02 2.11 1.0 T 3 -168.5759446 -0.275910E-04 0.479E-03 2.11 1.8 T 4 -168.5759442 0.362300E-06 0.750E-03 2.11 1.1 T 5 -168.5759446 -0.371337E-06 0.261E-03 2.11 3.2 T 6 -168.5759446 -0.321257E-07 0.127E-03 2.11 6.6 T 7 -168.5759446 -0.830354E-08 0.594E-04 2.11 14.2 T 8 -168.5759446 -0.276924E-08 0.131E-04 2.11 64.3 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.067 sec * total energy : -166.4101917 Eh change -0.9242072E-05 Eh gradient norm : 0.0006792 Eh/α predicted -0.3826087E-05 ( -58.60%) displ. norm : 0.1928723 α lambda -0.1111047E-04 maximum displ.: 0.1157935 α in ANC's #5, #3, #10, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.5759297 -0.168576E+03 0.136E-02 2.11 0.0 T 2 -168.5759196 0.100369E-04 0.476E-02 2.11 1.0 T 3 -168.5759300 -0.103693E-04 0.892E-03 2.11 1.0 T 4 -168.5759273 0.266886E-05 0.213E-02 2.11 1.0 T 5 -168.5759300 -0.267334E-05 0.528E-03 2.11 1.6 T 6 -168.5759302 -0.222339E-06 0.158E-03 2.11 5.3 T 7 -168.5759303 -0.303425E-07 0.334E-04 2.11 25.2 T 8 -168.5759303 -0.618087E-09 0.365E-04 2.11 23.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.067 sec * total energy : -166.4102051 Eh change -0.1341323E-04 Eh gradient norm : 0.0004592 Eh/α predicted -0.5651583E-05 ( -57.87%) displ. norm : 0.2286368 α lambda -0.1197520E-04 maximum displ.: 0.1374872 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.5758680 -0.168576E+03 0.216E-02 2.11 0.0 T 2 -168.5758263 0.417267E-04 0.979E-02 2.11 1.0 T 3 -168.5758694 -0.430715E-04 0.108E-02 2.11 1.0 T 4 -168.5758658 0.355402E-05 0.250E-02 2.11 1.0 T 5 -168.5758695 -0.366472E-05 0.581E-03 2.11 1.5 T 6 -168.5758697 -0.274611E-06 0.206E-03 2.11 4.1 T 7 -168.5758698 -0.424983E-07 0.557E-04 2.11 15.1 T 8 -168.5758698 -0.319511E-08 0.432E-04 2.11 19.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4102189 Eh change -0.1372928E-04 Eh gradient norm : 0.0005243 Eh/α predicted -0.6129654E-05 ( -55.35%) displ. norm : 0.1923310 α lambda -0.9143223E-05 maximum displ.: 0.1167141 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.5758602 -0.168576E+03 0.117E-02 2.11 0.0 T 2 -168.5758578 0.238278E-05 0.234E-02 2.11 1.0 T 3 -168.5758600 -0.220953E-05 0.118E-02 2.11 1.0 T 4 -168.5758583 0.165528E-05 0.197E-02 2.11 1.0 T 5 -168.5758603 -0.197598E-05 0.504E-03 2.11 1.7 T 6 -168.5758605 -0.230104E-06 0.179E-03 2.11 4.7 T 7 -168.5758606 -0.387301E-07 0.235E-04 2.11 35.8 T 8 -168.5758606 0.236582E-09 0.290E-04 2.11 29.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4102290 Eh change -0.1016565E-04 Eh gradient norm : 0.0005874 Eh/α predicted -0.4647584E-05 ( -54.28%) displ. norm : 0.1410114 α lambda -0.6792105E-05 maximum displ.: 0.0855144 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.5760722 -0.168576E+03 0.123E-02 2.11 0.0 T 2 -168.5760610 0.112587E-04 0.526E-02 2.10 1.0 T 3 -168.5760726 -0.116068E-04 0.697E-03 2.11 1.2 T 4 -168.5760718 0.800053E-06 0.129E-02 2.11 1.0 T 5 -168.5760725 -0.697598E-06 0.581E-03 2.11 1.4 T 6 -168.5760727 -0.261392E-06 0.133E-03 2.11 6.3 T 7 -168.5760728 -0.214633E-07 0.422E-04 2.11 20.0 T 8 -168.5760728 -0.183695E-08 0.207E-04 2.11 40.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.066 sec * total energy : -166.4102369 Eh change -0.7911131E-05 Eh gradient norm : 0.0004355 Eh/α predicted -0.3428384E-05 ( -56.66%) displ. norm : 0.1563126 α lambda -0.7157313E-05 maximum displ.: 0.0944541 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.5761233 -0.168576E+03 0.105E-02 2.10 0.0 T 2 -168.5761187 0.463520E-05 0.266E-02 2.10 1.0 T 3 -168.5761235 -0.478428E-05 0.857E-03 2.10 1.0 T 4 -168.5761235 -0.574788E-07 0.699E-03 2.10 1.2 T 5 -168.5761236 -0.115009E-06 0.484E-03 2.10 1.7 T 6 -168.5761238 -0.112110E-06 0.202E-03 2.10 4.2 T 7 -168.5761238 -0.318242E-07 0.617E-04 2.10 13.6 T 8 -168.5761238 -0.240138E-08 0.184E-04 2.10 45.9 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.066 sec * total energy : -166.4102451 Eh change -0.8127512E-05 Eh gradient norm : 0.0003370 Eh/α predicted -0.3619997E-05 ( -55.46%) displ. norm : 0.1629554 α lambda -0.6514226E-05 maximum displ.: 0.0976148 α in ANC's #5, #9, #3, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.5760737 -0.168576E+03 0.134E-02 2.10 0.0 T 2 -168.5760603 0.133798E-04 0.526E-02 2.10 1.0 T 3 -168.5760740 -0.137352E-04 0.916E-03 2.10 1.0 T 4 -168.5760733 0.768129E-06 0.136E-02 2.10 1.0 T 5 -168.5760740 -0.754274E-06 0.849E-03 2.10 1.0 T 6 -168.5760744 -0.342946E-06 0.133E-03 2.10 6.3 T 7 -168.5760744 -0.203214E-07 0.754E-04 2.10 11.2 T 8 -168.5760744 -0.360296E-08 0.231E-04 2.10 36.5 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.067 sec * total energy : -166.4102522 Eh change -0.7082806E-05 Eh gradient norm : 0.0003674 Eh/α predicted -0.3297246E-05 ( -53.45%) displ. norm : 0.1613332 α lambda -0.5506836E-05 maximum displ.: 0.0960926 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.5761297 -0.168576E+03 0.130E-02 2.10 0.0 T 2 -168.5761156 0.141318E-04 0.460E-02 2.10 1.0 T 3 -168.5761305 -0.148673E-04 0.722E-03 2.10 1.2 T 4 -168.5761303 0.198668E-06 0.855E-03 2.10 1.0 T 5 -168.5761298 0.469468E-06 0.142E-02 2.10 1.0 T 6 -168.5761306 -0.818871E-06 0.145E-03 2.10 5.8 T 7 -168.5761307 -0.288967E-07 0.604E-04 2.10 13.9 T 8 -168.5761307 -0.941810E-09 0.281E-04 2.10 30.0 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.067 sec * total energy : -166.4102581 Eh change -0.5956994E-05 Eh gradient norm : 0.0004242 Eh/α predicted -0.2789645E-05 ( -53.17%) displ. norm : 0.1469568 α lambda -0.4572832E-05 maximum displ.: 0.0869940 α in ANC's #5, #3, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.5761880 -0.168576E+03 0.122E-02 2.09 0.0 T 2 -168.5761754 0.125720E-04 0.475E-02 2.09 1.0 T 3 -168.5761885 -0.130538E-04 0.726E-03 2.09 1.2 T 4 -168.5761874 0.106229E-05 0.156E-02 2.09 1.0 T 5 -168.5761885 -0.110528E-05 0.483E-03 2.09 1.7 T 6 -168.5761887 -0.141605E-06 0.129E-03 2.09 6.5 T 7 -168.5761887 -0.174665E-07 0.446E-04 2.09 18.9 T 8 -168.5761887 -0.201223E-08 0.297E-04 2.09 28.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.066 sec * total energy : -166.4102630 Eh change -0.4872968E-05 Eh gradient norm : 0.0003555 Eh/α predicted -0.2312173E-05 ( -52.55%) displ. norm : 0.1138984 α lambda -0.3513685E-05 maximum displ.: 0.0661697 α in ANC's #5, #3, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 39 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0203181 Eh -12.7498 kcal/mol total RMSD : 0.4684903 a0 0.2479 Å total power (kW/mol): -1.3678266 (step) -6.7803 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.868 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.476 sec ( 6.047%) ANC generation ... 0 min, 0.030 sec ( 0.376%) coordinate transformation ... 0 min, 0.005 sec ( 0.068%) single point calculation ... 0 min, 7.268 sec ( 92.376%) optimization log ... 0 min, 0.020 sec ( 0.257%) hessian update ... 0 min, 0.004 sec ( 0.051%) rational function ... 0 min, 0.013 sec ( 0.160%) ================ final structure: ================ 141 xtb: 6.5.1 (b24c23e) N -3.16838189992308 -3.56616937934009 2.18119556825209 C -3.12858915164185 -4.52760281827706 1.10824934905945 C -2.56530959736071 -5.83821621378897 1.65885397521750 N -3.35703342873638 -6.22865985803959 2.82048746692461 C -4.54245568081862 -6.96222102449852 2.41221005580460 C -5.60181880678891 -6.86153369091311 3.50634839304040 N -5.79250602025417 -5.48859272204654 3.92831771204595 Mo -4.02214795266543 -4.43032150963781 3.82071420845684 N -2.76541226876678 -5.11705906380610 5.26122419345262 C -1.80510715681247 -6.01081717109761 4.66906773932535 C -2.55356525751646 -6.99230077980434 3.76969860380326 H -1.23809650146112 -6.59754951312780 5.39355124058939 H -1.07095376339368 -5.44998100359617 4.06322796735269 H -3.21819193601174 -7.56780246383905 4.41578177932418 H -1.87081836758815 -7.68060214029444 3.24901065967611 H -6.51399938178797 -7.31567284054073 3.09787536848935 H -5.29877106919943 -7.48661326655458 4.36687263310471 H -4.94430995368381 -6.48704845611307 1.51355970278991 H -4.30605954938694 -8.01404606853806 2.18248396223954 H -2.52149887070370 -4.20563910903082 0.26063467590513 H -4.13900761759344 -4.71385376359613 0.70260213105192 H -1.54055840655615 -5.65106333084693 1.98877146457620 H -2.55327540178691 -6.63537767072810 0.89959378005568 C -0.17421598768511 -1.25114887367615 -3.46901951950135 C -0.91164309534634 -1.00328242336228 -2.15912852674056 C -1.81646162772088 -2.19380670040428 -1.80088026959538 N -2.59631520280024 -2.09038449469214 -0.58423668456794 C -3.59865752559950 -1.04887219954132 -0.59228950444002 C -4.53187813928751 -1.28996171179499 0.58509844956985 C -3.77059421736855 -1.21213525660500 1.90372873363418 C -2.61047986895283 -2.24311459957435 1.93652892268498 C -1.64997588439868 -1.95696812334150 3.13825622998300 C -1.21342265631849 -0.49129857417375 3.34896574235934 C 0.27569983851663 -0.54000835947817 3.69648239546373 C 0.78339688001177 -1.72517757206288 2.88433272651153 C -0.32665199860365 -2.75454905979118 3.07752694050929 C -1.80304676698273 -2.03292876084773 0.62877531003889 C -10.61854729333731 -0.44619078703493 6.16095752827428 C -10.30087702228882 -1.93488052939023 6.07548265158442 C -8.83929477597515 -2.17057926086385 5.69128267127815 N -8.57338365125794 -3.55581473403658 5.35398892959559 C -8.68174919310329 -4.43629368546637 6.50654881259855 C -8.05106849366737 -5.79586158734128 6.20200138455118 C -8.12414920608929 -6.06251270328381 4.70645909390046 C -7.19045824842197 -5.08175706674371 3.94278184554153 C -7.72161085813785 -4.94098589982517 2.47874033471569 C -9.14450930640410 -4.35987162321118 2.36781358257675 C -9.10384625074262 -3.42115177930784 1.16300884947642 C -7.70092433401118 -2.82700504462743 1.22805615450149 C -6.82982758107242 -4.02060980506446 1.62464782255011 C -7.29295772983952 -3.73516981605988 4.68659561013609 C -1.64503302163784 -9.74782944620403 10.06019553847688 C -2.18586148858223 -8.43225606984681 9.51458797779608 C -2.26687940970283 -8.45724743576180 7.97766927571779 N -2.87082655945040 -7.30882469360296 7.33763353234230 C -4.30923341779666 -7.17231261651211 7.53842553770425 C -4.67137353207956 -5.81535456207822 8.12589501173553 C -4.20405738442290 -4.72783968889926 7.16415118520211 C -2.72769403741815 -4.90416541393537 6.70073648222440 C -1.91112515601402 -3.60369864778103 7.01456659377642 C -2.14850769175079 -2.92908035203461 8.38462389738939 C -0.81948798970504 -2.25183020558193 8.77367082255298 C 0.08268666148084 -2.40637137045237 7.54846610077018 C -0.38417475547917 -3.73094113600553 6.95785360524996 C -2.13832789232060 -6.07382687456192 7.52662306819006 H 0.46535920027597 -0.40573474160544 -3.71398036806808 H -0.88183290996744 -1.39459837908543 -4.28324815244873 H 0.44658874302481 -2.14195433939026 -3.39458137301030 H -1.51883065344388 -0.10007429155147 -2.25006414050254 H -0.18534641949064 -0.84328452283146 -1.35932775822745 H -2.52539214835116 -2.35617139723487 -2.61982357444671 H -1.19608659152364 -3.09342308588992 -1.71723974920515 H -3.15429068113736 -0.03851629819577 -0.51113935334015 H -4.15169379580818 -1.10531702016988 -1.53409071148404 H -5.33916258760672 -0.55445732611753 0.57558089430576 H -4.95989226070467 -2.28527443549036 0.48337306932261 H -3.39659261654639 -0.19592992358383 2.03778836613738 H -4.45785706771780 -1.45112364049941 2.71594386469950 H -2.20366981596644 -2.32787146700096 4.00711748624416 H -1.33585185041633 0.08555133380590 2.43152571109334 H -1.79371117107321 0.00447791387378 4.12792739040387 H 0.78816803897920 0.39211552307869 3.45723310769534 H 0.41138897090423 -0.74296253329712 4.75976280367349 H 0.87630062421165 -1.44693344259441 1.83329992092393 H 1.75142674866218 -2.08857861894759 3.22975020242238 H -0.17403204197555 -3.25507891288085 4.03295474441959 H -0.33511781473083 -3.52238480767136 2.30729541103518 H -1.01146664388335 -2.77798567000610 0.53876812606577 H -1.31765921542219 -1.04664188762464 0.71982541096672 H -9.98605017471054 0.03712097732780 6.90324415092376 H -10.45159596488854 0.03730521443367 5.20066380271400 H -11.65729541457626 -0.29582679834206 6.44528630175936 H -10.51311963620519 -2.40265414626966 7.03793627769377 H -10.93595548006521 -2.40689594043519 5.32381901290160 H -8.18545009430746 -1.81701279827667 6.51346706918750 H -8.61987839470864 -1.56659650647272 4.80563453381394 H -9.74533057409127 -4.56472169206196 6.72750038053194 H -8.20104263971876 -3.98820769278846 7.39710871347864 H -7.00299005439156 -5.81162382601527 6.49908954396311 H -8.57242287340260 -6.57662377163058 6.75951437836792 H -7.86165365057962 -7.09997200275484 4.50862141825027 H -9.14898288797906 -5.90685416247412 4.37201793735797 H -7.71655559514433 -5.94613322165661 2.04446566311802 H -9.89402705947260 -5.14139498220743 2.23874534802167 H -9.38507925953317 -3.80021756215407 3.26980248302297 H -9.21992838016668 -3.98947963420691 0.23742444829194 H -9.88669479814679 -2.66316871790442 1.19928064326040 H -7.66503525882119 -2.04739201500520 1.99044631137242 H -7.39362207247579 -2.38632716905839 0.28024227939963 H -5.92391994664454 -3.74001924221900 2.18713745207068 H -6.51677274649715 -4.54488156097399 0.71907738799513 H -6.46908863554235 -3.70741140300658 5.41210349469510 H -7.16435916109603 -2.92390299339737 3.97155128640221 H -2.29281850868804 -10.57447809307014 9.77478337176558 H -1.58565196900019 -9.71670273963703 11.14630053384537 H -0.64921172820667 -9.94226702812953 9.66661379238390 H -3.18054244466021 -8.24814322416950 9.92769466730312 H -1.53462049771792 -7.61491408349906 9.83180111435126 H -1.25372725350505 -8.56343357168758 7.57389890213491 H -2.83854300790116 -9.33748440725924 7.66631291679553 H -4.68641980638536 -7.97954623292035 8.17426292019839 H -4.79878954424059 -7.25952828599296 6.55769204247879 H -4.21476791264425 -5.69757253641681 9.11188303185834 H -5.75280692915795 -5.75228427636261 8.26449141199405 H -4.79353032101025 -4.80215635719569 6.24038008625456 H -4.36892783381011 -3.75489521541693 7.62891992445438 H -2.19779669933731 -2.89672320794964 6.22653673358342 H -2.43263100206366 -3.66392084681201 9.13740487105209 H -2.94820228224854 -2.18974355325745 8.32974774074837 H -0.95968042972000 -1.20675455013656 9.04951681092240 H -0.37043167447679 -2.76269326244768 9.62688344519003 H 1.14159473653853 -2.40530165329908 7.80622191485213 H -0.10179727160828 -1.59691808997796 6.84047285892216 H -0.03356835793971 -4.53851521563880 7.60020269717322 H -0.01803644338535 -3.90855056783011 5.94953593442676 H -2.11779451838506 -5.74778153324807 8.57973805428866 H -1.10285135952371 -6.27577164269638 7.24932490927832 N -4.55888997452211 -2.29807699175657 4.99118896968146 H -5.45529010607097 -1.87792288778908 4.76906870997543 H -3.84593821670067 -1.59377426122377 4.82644020540953 H -4.55316101851255 -2.50794266277633 5.98339930457897 Bond Distances (Angstroems) --------------------------- N1-C2=1.4412 N1-Mo8=2.0405 N1-C31=1.4566 C2-N1=1.4412 C2-C3=1.5291 C2-Mo8=2.8575 C2-H20=1.0912 C2-H21=1.1046 C3-C2=1.5291 C3-N4=1.4590 C3-H22=1.0927 C3-H23=1.1009 N4-C3=1.4590 N4-C5=1.4526 N4-Mo8=2.1626 N4-C11=1.4594 C5-N4=1.4526 C5-C6=1.5263 C5-H18=1.0931 C5-H19=1.1023 C6-C5=1.5263 C6-N7=1.4489 C6-H16=1.0978 C6-H17=1.1059 N7-C6=1.4489 N7-Mo8=2.0654 N7-C45=1.4560 Mo8-N1=2.0405 Mo8-C2=2.8575 Mo8-N4=2.1626 Mo8-N7=2.0654 Mo8-N9=2.0313 Mo8-C10=2.8518 Mo8-N138=2.4909 N9-Mo8=2.0313 N9-C10=1.4393 N9-C59=1.4557 C10-Mo8=2.8518 C10-N9=1.4393 C10-C11=1.5272 C10-H12=1.0912 C10-H13=1.1048 C11-N4=1.4594 C11-C10=1.5272 C11-H14=1.0910 C11-H15=1.1005 H12-C10=1.0912 H13-C10=1.1048 H14-C11=1.0910 H15-C11=1.1005 H16-C6=1.0978 H17-C6=1.1059 H18-C5=1.0931 H19-C5=1.1023 H20-C2=1.0912 H21-C2=1.1046 H22-C3=1.0927 H23-C3=1.1009 C24-C25=1.5235 C24-H66=1.0880 C24-H67=1.0882 C24-H68=1.0883 C25-C24=1.5235 C25-C26=1.5377 C25-H69=1.0921 C25-H70=1.0921 C26-C25=1.5377 C26-N27=1.4488 C26-H71=1.0953 C26-H72=1.0960 N27-C26=1.4488 N27-C28=1.4455 N27-C37=1.4505 C28-N27=1.4455 C28-C29=1.5216 C28-H73=1.1067 C28-H74=1.0936 C29-C28=1.5216 C29-C30=1.5246 C29-H75=1.0921 C29-H76=1.0882 C30-C29=1.5246 C30-C31=1.5524 C30-H77=1.0911 C30-H78=1.0905 C31-N1=1.4566 C31-C30=1.5524 C31-C32=1.5648 C31-C37=1.5512 C32-C31=1.5648 C32-C33=1.5438 C32-C36=1.5463 C32-H79=1.0950 C33-C32=1.5438 C33-C34=1.5299 C33-H80=1.0906 C33-H81=1.0906 C34-C33=1.5299 C34-C35=1.5238 C34-H82=1.0903 C34-H83=1.0909 C35-C34=1.5238 C35-C36=1.5262 C35-H84=1.0912 C35-H85=1.0902 C36-C32=1.5463 C36-C35=1.5262 C36-H86=1.0893 C36-H87=1.0876 C37-N27=1.4505 C37-C31=1.5512 C37-H88=1.0908 C37-H89=1.1030 C38-C39=1.5246 C38-H90=1.0884 C38-H91=1.0880 C38-H92=1.0874 C39-C38=1.5246 C39-C40=1.5295 C39-H93=1.0910 C39-H94=1.0914 C40-C39=1.5295 C40-N41=1.4503 C40-H95=1.1084 C40-H96=1.0942 N41-C40=1.4503 N41-C42=1.4544 N41-C51=1.4550 C42-N41=1.4544 C42-C43=1.5294 C42-H97=1.0939 C42-H98=1.1068 C43-C42=1.5294 C43-C44=1.5209 C43-H99=1.0895 C43-H100=1.0919 C44-C43=1.5209 C44-C45=1.5546 C44-H101=1.0883 C44-H102=1.0892 C45-N7=1.4560 C45-C44=1.5546 C45-C46=1.5638 C45-C51=1.5418 C46-C45=1.5638 C46-C47=1.5410 C46-C50=1.5401 C46-H103=1.0950 C47-C46=1.5410 C47-C48=1.5279 C47-H104=1.0905 C47-H105=1.0884 C48-C47=1.5279 C48-C49=1.5249 C48-H106=1.0923 C48-H107=1.0903 C49-C48=1.5249 C49-C50=1.5300 C49-H108=1.0910 C49-H109=1.0895 C50-C46=1.5401 C50-C49=1.5300 C50-H110=1.1026 C50-H111=1.0922 C51-N41=1.4550 C51-C45=1.5418 C51-H112=1.0981 C51-H113=1.0890 C52-C53=1.5235 C52-H114=1.0883 C52-H115=1.0882 C52-H116=1.0883 C53-C52=1.5235 C53-C54=1.5393 C53-H117=1.0927 C53-H118=1.0921 C54-C53=1.5393 C54-N55=1.4468 C54-H119=1.0958 C54-H120=1.0948 N55-C54=1.4468 N55-C56=1.4588 N55-C65=1.4483 C56-N55=1.4588 C56-C57=1.5224 C56-H121=1.0946 C56-H122=1.0996 C57-C56=1.5224 C57-C58=1.5251 C57-H123=1.0929 C57-H124=1.0921 C58-C57=1.5251 C58-C59=1.5574 C58-H125=1.0983 C58-H126=1.0908 C59-N9=1.4557 C59-C58=1.5574 C59-C60=1.5673 C59-C65=1.5484 C60-C59=1.5673 C60-C61=1.5455 C60-C64=1.5333 C60-H127=1.0968 C61-C60=1.5455 C61-C62=1.5415 C61-H128=1.0897 C61-H129=1.0905 C62-C61=1.5415 C62-C63=1.5294 C62-H130=1.0899 C62-H131=1.0911 C63-C62=1.5294 C63-C64=1.5236 C63-H132=1.0898 C63-H133=1.0911 C64-C60=1.5333 C64-C63=1.5236 C64-H134=1.0898 C64-H135=1.0873 C65-N55=1.4483 C65-C59=1.5484 C65-H136=1.1026 C65-H137=1.0908 H66-C24=1.0880 H67-C24=1.0882 H68-C24=1.0883 H69-C25=1.0921 H70-C25=1.0921 H71-C26=1.0953 H72-C26=1.0960 H73-C28=1.1067 H74-C28=1.0936 H75-C29=1.0921 H76-C29=1.0882 H77-C30=1.0911 H78-C30=1.0905 H79-C32=1.0950 H80-C33=1.0906 H81-C33=1.0906 H82-C34=1.0903 H83-C34=1.0909 H84-C35=1.0912 H85-C35=1.0902 H86-C36=1.0893 H87-C36=1.0876 H88-C37=1.0908 H89-C37=1.1030 H90-C38=1.0884 H91-C38=1.0880 H92-C38=1.0874 H93-C39=1.0910 H94-C39=1.0914 H95-C40=1.1084 H96-C40=1.0942 H97-C42=1.0939 H98-C42=1.1068 H99-C43=1.0895 H100-C43=1.0919 H101-C44=1.0883 H102-C44=1.0892 H103-C46=1.0950 H104-C47=1.0905 H105-C47=1.0884 H106-C48=1.0923 H107-C48=1.0903 H108-C49=1.0910 H109-C49=1.0895 H110-C50=1.1026 H111-C50=1.0922 H112-C51=1.0981 H113-C51=1.0890 H114-C52=1.0883 H115-C52=1.0882 H116-C52=1.0883 H117-C53=1.0927 H118-C53=1.0921 H119-C54=1.0958 H120-C54=1.0948 H121-C56=1.0946 H122-C56=1.0996 H123-C57=1.0929 H124-C57=1.0921 H125-C58=1.0983 H126-C58=1.0908 H127-C60=1.0968 H128-C61=1.0897 H129-C61=1.0905 H130-C62=1.0899 H131-C62=1.0911 H132-C63=1.0898 H133-C63=1.0911 H134-C64=1.0898 H135-C64=1.0873 H136-C65=1.1026 H137-C65=1.0908 N138-Mo8=2.4909 N138-H139=1.0146 N138-H140=1.0156 N138-H141=1.0142 H139-N138=1.0146 H140-N138=1.0156 H141-N138=1.0142 C H Rav=1.0933 sigma=0.0052 Rmin=1.0873 Rmax=1.1084 84 C C Rav=1.5362 sigma=0.0132 Rmin=1.5209 Rmax=1.5673 39 N H Rav=1.0148 sigma=0.0006 Rmin=1.0142 Rmax=1.0156 3 N C Rav=1.4515 sigma=0.0057 Rmin=1.4393 Rmax=1.4594 18 Mo C Rav=2.8547 sigma=0.0028 Rmin=2.8518 Rmax=2.8575 2 Mo N Rav=2.1581 sigma=0.1728 Rmin=2.0313 Rmax=2.4909 5 selected bond angles (degree) -------------------- Mo8-N1-C2=109.10 C31-N1-C2=118.05 C31-N1-Mo8=132.84 C3-C2-N1=108.29 Mo8-C2-N1= 42.44 Mo8-C2-C3= 78.61 H20-C2-N1=113.38 H20-C2-C3=109.13 H20-C2-Mo8=154.33 H21-C2-N1=111.14 H21-C2-C3=108.95 H21-C2-Mo8= 93.92 H21-C2-H20=105.87 N4-C3-C2=108.43 H22-C3-C2=107.90 H22-C3-N4=108.32 H23-C3-C2=112.11 H23-C3-N4=111.18 H23-C3-H22=108.78 C5-N4-C3=110.74 Mo8-N4-C3=108.22 Mo8-N4-C5=107.39 C11-N4-C3=111.05 C11-N4-C5=111.58 C11-N4-Mo8=107.68 C6-C5-N4=109.37 H18-C5-N4=108.15 H18-C5-C6=107.79 H19-C5-N4=111.44 H19-C5-C6=111.17 H19-C5-H18=108.80 N7-C6-C5=111.26 H16-C6-C5=106.42 H16-C6-N7=113.02 H17-C6-C5=109.29 H17-C6-N7=110.18 H17-C6-H16=106.46 Mo8-N7-C6=110.95 C45-N7-C6=113.20 C45-N7-Mo8=132.87 C2-Mo8-N1= 28.46 N4-Mo8-N1= 81.48 N4-Mo8-C2= 55.70 N7-Mo8-N1=128.13 N7-Mo8-C2=107.46 N7-Mo8-N4= 82.05 N9-Mo8-N1=117.01 N9-Mo8-C2=117.92 N9-Mo8-N4= 81.75 N9-Mo8-N7=108.67 C10-Mo8-N1= 98.54 C10-Mo8-C2= 91.17 C10-Mo8-N4= 55.78 C10-Mo8-N7=111.52 C10-Mo8-N9= 28.44 N138-Mo8-N1= 96.04 N138-Mo8-C2=122.86 N138-Mo8-N4=174.52 N138-Mo8-N7=103.26 N138-Mo8-N9= 95.13 N138-Mo8-C10=120.14 C10-N9-Mo8=109.33 C59-N9-Mo8=131.90 C59-N9-C10=118.71 N9-C10-Mo8= 42.23 C11-C10-Mo8= 78.46 C11-C10-N9=108.32 H12-C10-Mo8=154.09 H12-C10-N9=114.04 H12-C10-C11=107.46 H13-C10-Mo8= 94.14 H13-C10-N9=110.72 H13-C10-C11=109.21 H13-C10-H12=106.96 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=312.05 C3-C2-N1-C31=131.05 Mo8-C2-N1-C31=179.01 H20-C2-N1-Mo8=190.79 H20-C2-N1-C31= 9.80 H21-C2-N1-Mo8= 71.68 H21-C2-N1-C31=250.69 N4-C3-C2-N1= 54.08 N4-C3-C2-Mo8= 23.34 N4-C3-C2-H20=177.93 N4-C3-C2-H21=293.08 H22-C3-C2-N1=296.96 H22-C3-C2-Mo8=266.22 H22-C3-C2-H20= 60.81 H22-C3-C2-H21=175.96 H23-C3-C2-N1=177.20 H23-C3-C2-Mo8=146.46 H23-C3-C2-H20=301.05 H23-C3-C2-H21= 56.20 C5-N4-C3-C2= 84.76 C5-N4-C3-H22=201.61 C5-N4-C3-H23=321.09 Mo8-N4-C3-C2=327.30 Mo8-N4-C3-H22= 84.15 Mo8-N4-C3-H23=203.62 C11-N4-C3-C2=209.32 C11-N4-C3-H22=326.17 C11-N4-C3-H23= 85.65 C6-C5-N4-C3=202.97 C6-C5-N4-Mo8=320.94 C6-C5-N4-C11= 78.72 H18-C5-N4-C3=320.10 H18-C5-N4-Mo8= 78.07 H18-C5-N4-C11=195.85 H19-C5-N4-C3= 79.65 H19-C5-N4-Mo8=197.62 H19-C5-N4-C11=315.40 N7-C6-C5-N4= 49.31 N7-C6-C5-H18=291.95 N7-C6-C5-H19=172.78 H16-C6-C5-N4=172.82 H16-C6-C5-H18= 55.46 H16-C6-C5-H19=296.29 H17-C6-C5-N4=287.41 H17-C6-C5-H18=170.05 H17-C6-C5-H19= 50.89 Mo8-N7-C6-C5=326.79 Mo8-N7-C6-H16=207.12 Mo8-N7-C6-H17= 88.16 C45-N7-C6-C5=129.87 C45-N7-C6-H16= 10.21 C45-N7-C6-H17=251.25 C2-Mo8-N1-C31=181.19 N4-Mo8-N1-C2= 23.18 N4-Mo8-N1-C31=204.38 N7-Mo8-N1-C2=310.37 N7-Mo8-N1-C31=131.56 N9-Mo8-N1-C2= 99.35 N9-Mo8-N1-C31=280.54 C10-Mo8-N1-C2= 76.49 C10-Mo8-N1-C31=257.68 N138-Mo8-N1-C2=198.26 N138-Mo8-N1-C31= 19.45 N1-Mo8-N4-C3= 6.26 N1-Mo8-N4-C5=246.67 N1-Mo8-N4-C11=126.38 C2-Mo8-N4-C3= 19.39 C2-Mo8-N4-C5=259.80 C2-Mo8-N4-C11=139.50 N7-Mo8-N4-C3=136.91 N7-Mo8-N4-C5= 17.31 N7-Mo8-N4-C11=257.02 N9-Mo8-N4-C3=247.21 N9-Mo8-N4-C5=127.61 N9-Mo8-N4-C11= 7.32 C10-Mo8-N4-C3=259.80 C10-Mo8-N4-C5=140.21 C10-Mo8-N4-C11= 19.91 N138-Mo8-N4-C3=302.86 N138-Mo8-N4-C5=183.27 N138-Mo8-N4-C11= 62.98 N1-Mo8-N7-C6= 81.50 N1-Mo8-N7-C45=282.90 C2-Mo8-N7-C6= 59.13 C2-Mo8-N7-C45=260.53 N4-Mo8-N7-C6= 8.95 N4-Mo8-N7-C45=210.35 N9-Mo8-N7-C6=290.49 N9-Mo8-N7-C45=131.89 C10-Mo8-N7-C6=320.67 C10-Mo8-N7-C45=162.07 N138-Mo8-N7-C6=190.31 N138-Mo8-N7-C45= 31.72 C10-N9-Mo8-N1=306.24 C10-N9-Mo8-C2=338.40 C10-N9-Mo8-N4= 22.25 C10-N9-Mo8-N7=100.91 C10-N9-Mo8-N138=206.78 C59-N9-Mo8-N1=129.13 C59-N9-Mo8-C2=161.29 C59-N9-Mo8-N4=205.14 C59-N9-Mo8-N7=283.80 C59-N9-Mo8-C10=182.89 C59-N9-Mo8-N138= 29.67 Mo8-C10-N9-C59=177.55 C11-C10-N9-Mo8=312.71 C11-C10-N9-C59=130.26 H12-C10-N9-Mo8=193.11 H12-C10-N9-C59= 10.66 H13-C10-N9-Mo8= 72.43 H13-C10-N9-C59=249.98 CMA Distance (Angstroems) --------------------------- R(CMA): 1.7131 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 309 : : # atomic orbitals 308 : : # shells 196 : : # electrons 313 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -168.5761887 -0.168576E+03 0.135E-04 2.09 0.0 T 2 -168.5761887 0.102878E-08 0.504E-04 2.09 16.7 T 3 -168.5761887 -0.140798E-08 0.123E-04 2.09 68.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6489307 -17.6583 ... ... ... ... 151 2.0000 -0.3350655 -9.1176 152 2.0000 -0.3290153 -8.9530 153 2.0000 -0.3083127 -8.3896 154 2.0000 -0.2992369 -8.1427 155 2.0000 -0.2915233 -7.9328 156 1.8200 -0.2516759 -6.8484 157 1.1800 -0.2487952 -6.7701 (HOMO) 158 -0.1719037 -4.6777 (LUMO) 159 -0.1481502 -4.0314 160 -0.1211750 -3.2973 161 -0.0469795 -1.2784 162 0.0046685 0.1270 ... ... ... 308 2.2112251 60.1705 ------------------------------------------------------------- HL-Gap 0.0768915 Eh 2.0923 eV Fermi-level -0.2302925 Eh -6.2666 eV SCC (total) 0 d, 0 h, 0 min, 0.123 sec SCC setup ... 0 min, 0.004 sec ( 3.300%) Dispersion ... 0 min, 0.002 sec ( 1.599%) classical contributions ... 0 min, 0.000 sec ( 0.181%) integral evaluation ... 0 min, 0.011 sec ( 9.099%) iterations ... 0 min, 0.037 sec ( 30.249%) molecular gradient ... 0 min, 0.067 sec ( 54.522%) printout ... 0 min, 0.001 sec ( 1.025%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.410262985832 Eh :: :: total w/o Gsasa/hb -166.367557298255 Eh :: :: gradient norm 0.000355613880 Eh/a0 :: :: HOMO-LUMO gap 2.092324484884 eV :: ::.................................................:: :: SCC energy -168.576188703375 Eh :: :: -> isotropic ES 0.090989862123 Eh :: :: -> anisotropic ES 0.047089592735 Eh :: :: -> anisotropic XC 0.101134052631 Eh :: :: -> dispersion -0.190617647881 Eh :: :: -> Gsolv -0.045155146395 Eh :: :: -> Gelec -0.002449458818 Eh :: :: -> Gsasa -0.047229567449 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.153126427304 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00036 estimated CPU time 120.67 min estimated wall time 10.06 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -9.27 -5.82 9.45 16.27 25.94 30.07 eigval : 34.44 43.80 44.91 47.89 53.94 55.35 eigval : 59.42 61.69 67.56 69.14 75.05 78.67 eigval : 80.85 82.89 86.32 95.88 96.33 101.71 eigval : 103.39 109.03 115.84 123.61 136.16 141.32 eigval : 154.01 162.70 165.52 166.29 168.88 176.65 eigval : 182.39 184.06 190.98 200.83 202.38 211.47 eigval : 223.08 224.64 227.96 234.72 237.63 240.10 eigval : 242.20 244.33 246.16 253.17 262.86 274.90 eigval : 279.76 282.30 287.52 291.65 296.31 301.81 eigval : 311.97 317.77 333.58 341.62 344.14 354.49 eigval : 359.60 363.98 370.95 376.63 384.89 389.58 eigval : 396.30 402.18 403.80 407.57 411.53 418.56 eigval : 421.57 435.38 439.53 454.97 460.10 467.23 eigval : 474.62 487.31 505.76 516.93 517.52 527.58 eigval : 531.71 532.95 546.33 553.42 562.02 575.03 eigval : 586.55 590.89 602.80 607.51 609.61 616.51 eigval : 646.65 655.68 664.07 754.59 761.29 772.77 eigval : 780.59 783.59 791.35 797.71 813.70 835.82 eigval : 838.78 842.60 847.65 850.10 863.88 865.57 eigval : 869.34 872.56 874.55 878.94 880.65 898.71 eigval : 900.90 902.00 909.26 909.87 913.53 916.16 eigval : 918.13 923.15 928.84 933.93 935.64 948.20 eigval : 952.63 953.80 955.91 960.38 964.11 965.52 eigval : 969.43 973.22 979.45 980.84 985.30 988.18 eigval : 989.84 990.96 997.75 999.59 1004.54 1006.13 eigval : 1007.64 1012.54 1015.22 1035.74 1039.26 1044.47 eigval : 1051.29 1055.83 1060.70 1061.84 1064.49 1067.84 eigval : 1075.32 1077.00 1082.94 1084.62 1086.31 1088.90 eigval : 1089.59 1093.87 1095.22 1098.11 1098.55 1102.61 eigval : 1103.18 1105.44 1107.93 1109.17 1111.94 1114.13 eigval : 1116.98 1122.36 1124.87 1126.99 1128.99 1131.26 eigval : 1135.70 1139.16 1143.98 1144.85 1150.49 1152.95 eigval : 1160.43 1161.66 1163.64 1165.03 1167.85 1169.86 eigval : 1171.25 1175.18 1177.34 1180.55 1185.77 1188.78 eigval : 1193.01 1200.10 1202.93 1204.79 1208.72 1213.48 eigval : 1214.73 1215.39 1222.20 1223.32 1225.61 1226.59 eigval : 1228.36 1229.48 1231.02 1234.27 1237.84 1240.90 eigval : 1246.63 1249.33 1252.08 1253.60 1259.80 1263.32 eigval : 1264.71 1265.85 1269.54 1274.12 1280.07 1287.33 eigval : 1288.24 1292.23 1294.09 1296.91 1297.78 1298.45 eigval : 1298.89 1299.27 1300.98 1305.57 1307.07 1309.25 eigval : 1310.50 1311.57 1313.83 1315.40 1316.76 1317.13 eigval : 1318.86 1320.44 1321.39 1321.56 1322.72 1325.03 eigval : 1326.90 1328.92 1329.95 1332.07 1332.85 1334.82 eigval : 1341.25 1343.59 1344.16 1347.81 1352.93 1354.00 eigval : 1354.66 1356.21 1358.58 1359.70 1363.64 1373.58 eigval : 1379.02 1411.95 1413.32 1413.73 1444.93 1452.49 eigval : 1453.17 1455.06 1456.46 1467.05 1469.24 1470.48 eigval : 1471.04 1473.26 1478.11 1478.75 1479.65 1482.61 eigval : 1483.48 1484.09 1484.57 1485.52 1486.14 1487.51 eigval : 1489.70 1491.57 1493.66 1494.48 1494.82 1497.14 eigval : 1497.71 1499.61 1500.28 1500.77 1500.90 1501.58 eigval : 1502.49 1502.84 1503.29 1504.22 1504.86 1510.54 eigval : 1511.18 1514.18 1515.78 1540.98 1543.76 1551.36 eigval : 2752.96 2759.62 2769.19 2770.80 2776.65 2779.66 eigval : 2807.41 2811.02 2815.16 2835.65 2849.48 2854.28 eigval : 2864.31 2867.20 2880.84 2883.89 2907.05 2913.97 eigval : 2918.84 2921.06 2921.39 2929.56 2934.45 2939.62 eigval : 2941.85 2943.55 2948.78 2950.56 2953.93 2956.84 eigval : 2958.60 2961.17 2962.36 2962.94 2964.23 2965.20 eigval : 2965.61 2965.99 2966.94 2969.43 2970.51 2972.25 eigval : 2973.22 2974.26 2974.62 2975.86 2979.07 2980.38 eigval : 2981.07 2981.63 2982.67 2982.98 2983.19 2984.09 eigval : 2988.09 2988.21 2989.08 2991.50 2992.10 2992.13 eigval : 2993.01 2993.92 2995.94 2997.67 2998.64 2999.85 eigval : 3000.06 3000.93 3002.31 3013.44 3017.80 3019.36 eigval : 3022.78 3022.91 3023.44 3023.50 3023.68 3023.91 eigval : 3024.00 3029.33 3031.51 3031.58 3032.63 3037.95 eigval : 3400.34 3417.08 3430.89 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6489311 -17.6583 ... ... ... ... 145 2.0000 -0.3955539 -10.7636 146 2.0000 -0.3798730 -10.3369 147 2.0000 -0.3745218 -10.1913 148 2.0000 -0.3606227 -9.8130 149 2.0000 -0.3578227 -9.7369 150 2.0000 -0.3372903 -9.1781 151 2.0000 -0.3350656 -9.1176 152 2.0000 -0.3290153 -8.9530 153 2.0000 -0.3083132 -8.3896 154 2.0000 -0.2992374 -8.1427 155 2.0000 -0.2915235 -7.9328 156 1.8200 -0.2516778 -6.8485 157 1.1800 -0.2487972 -6.7701 (HOMO) 158 -0.1719052 -4.6778 (LUMO) 159 -0.1481516 -4.0314 160 -0.1211767 -3.2974 161 -0.0469802 -1.2784 162 0.0046683 0.1270 163 0.0142704 0.3883 164 0.0161890 0.4405 165 0.0208399 0.5671 166 0.0326984 0.8898 167 0.0364035 0.9906 168 0.0417958 1.1373 ... ... ... 308 2.2112231 60.1704 ------------------------------------------------------------- HL-Gap 0.0768920 Eh 2.0923 eV Fermi-level -0.2302944 Eh -6.2666 eV # Z covCN q C6AA α(0) 1 7 N 2.676 -0.295 27.604 7.803 2 6 C 3.930 0.032 19.969 6.351 3 6 C 3.867 0.004 20.475 6.434 4 7 N 3.558 -0.042 22.052 6.974 5 6 C 3.878 0.006 20.422 6.425 6 6 C 3.879 0.045 19.776 6.323 7 7 N 2.668 -0.312 28.026 7.862 8 42 Mo 4.834 -0.028 400.108 41.141 9 7 N 2.676 -0.280 27.234 7.751 10 6 C 3.936 0.035 19.928 6.344 11 6 C 3.872 0.000 20.530 6.443 12 1 H 0.924 0.022 2.697 2.568 13 1 H 0.922 0.016 2.803 2.618 14 1 H 0.924 0.067 2.118 2.276 15 1 H 0.923 0.018 2.765 2.601 16 1 H 0.924 0.007 2.943 2.683 17 1 H 0.922 0.008 2.925 2.675 18 1 H 0.924 0.055 2.255 2.348 19 1 H 0.923 0.017 2.773 2.604 20 1 H 0.924 0.033 2.539 2.492 21 1 H 0.923 0.015 2.806 2.620 22 1 H 0.924 0.052 2.296 2.369 23 1 H 0.923 0.018 2.767 2.601 24 6 C 3.752 -0.102 22.511 6.766 25 6 C 3.798 -0.057 21.606 6.618 26 6 C 3.752 0.009 20.479 6.453 27 7 N 2.730 -0.198 25.307 7.471 28 6 C 3.763 0.022 20.238 6.413 29 6 C 3.808 -0.061 21.658 6.625 30 6 C 3.809 -0.070 21.836 6.652 31 6 C 3.843 0.083 19.171 6.228 32 6 C 3.866 -0.040 21.242 6.554 33 6 C 3.824 -0.059 21.609 6.615 34 6 C 3.829 -0.054 21.528 6.602 35 6 C 3.825 -0.054 21.526 6.602 36 6 C 3.829 -0.050 21.455 6.591 37 6 C 3.766 0.022 20.250 6.414 38 6 C 3.752 -0.104 22.551 6.772 39 6 C 3.800 -0.058 21.627 6.621 40 6 C 3.758 0.014 20.387 6.437 41 7 N 2.728 -0.195 25.220 7.459 42 6 C 3.765 0.015 20.358 6.431 43 6 C 3.805 -0.058 21.623 6.620 44 6 C 3.811 -0.065 21.741 6.637 45 6 C 3.850 0.085 19.141 6.223 46 6 C 3.865 -0.028 21.031 6.521 47 6 C 3.824 -0.071 21.832 6.649 48 6 C 3.826 -0.054 21.516 6.600 49 6 C 3.824 -0.054 21.518 6.601 50 6 C 3.822 -0.057 21.584 6.611 51 6 C 3.772 0.001 20.593 6.466 52 6 C 3.752 -0.102 22.507 6.765 53 6 C 3.798 -0.057 21.600 6.618 54 6 C 3.751 0.009 20.493 6.456 55 7 N 2.726 -0.196 25.248 7.463 56 6 C 3.754 0.017 20.337 6.431 57 6 C 3.802 -0.052 21.513 6.603 58 6 C 3.813 -0.078 21.978 6.673 59 6 C 3.844 0.082 19.195 6.232 60 6 C 3.873 -0.037 21.182 6.544 61 6 C 3.821 -0.059 21.610 6.615 62 6 C 3.824 -0.057 21.575 6.610 63 6 C 3.828 -0.054 21.526 6.602 64 6 C 3.835 -0.052 21.486 6.595 65 6 C 3.757 0.023 20.236 6.414 66 1 H 0.925 0.036 2.502 2.473 67 1 H 0.925 0.034 2.531 2.488 68 1 H 0.925 0.034 2.537 2.491 69 1 H 0.924 0.026 2.648 2.545 70 1 H 0.924 0.025 2.662 2.551 71 1 H 0.924 0.030 2.589 2.516 72 1 H 0.924 0.024 2.667 2.554 73 1 H 0.922 -0.001 3.084 2.747 74 1 H 0.924 0.024 2.680 2.560 75 1 H 0.924 0.028 2.609 2.526 76 1 H 0.925 0.054 2.266 2.354 77 1 H 0.924 0.024 2.669 2.555 78 1 H 0.924 0.049 2.327 2.386 79 1 H 0.924 0.067 2.115 2.274 80 1 H 0.924 0.028 2.612 2.528 81 1 H 0.924 0.021 2.722 2.580 82 1 H 0.924 0.026 2.651 2.546 83 1 H 0.924 0.032 2.557 2.501 84 1 H 0.924 0.025 2.661 2.551 85 1 H 0.925 0.026 2.648 2.545 86 1 H 0.925 0.034 2.534 2.489 87 1 H 0.925 0.026 2.645 2.543 88 1 H 0.924 0.023 2.693 2.566 89 1 H 0.923 0.002 3.019 2.717 90 1 H 0.925 0.035 2.516 2.481 91 1 H 0.925 0.037 2.491 2.468 92 1 H 0.925 0.039 2.463 2.454 93 1 H 0.924 0.032 2.555 2.499 94 1 H 0.924 0.041 2.432 2.439 95 1 H 0.922 -0.003 3.116 2.761 96 1 H 0.924 0.030 2.588 2.516 97 1 H 0.924 0.030 2.593 2.518 98 1 H 0.922 -0.001 3.077 2.743 99 1 H 0.925 0.040 2.444 2.445 100 1 H 0.924 0.026 2.645 2.543 101 1 H 0.925 0.024 2.679 2.560 102 1 H 0.925 0.038 2.476 2.461 103 1 H 0.924 0.012 2.858 2.644 104 1 H 0.924 0.019 2.750 2.593 105 1 H 0.925 0.056 2.247 2.344 106 1 H 0.924 0.026 2.651 2.546 107 1 H 0.924 0.025 2.659 2.550 108 1 H 0.924 0.024 2.678 2.559 109 1 H 0.925 0.027 2.630 2.536 110 1 H 0.927 0.076 2.019 2.222 111 1 H 0.924 0.018 2.759 2.598 112 1 H 0.923 0.045 2.385 2.415 113 1 H 0.925 0.040 2.446 2.446 114 1 H 0.925 0.033 2.541 2.493 115 1 H 0.925 0.035 2.512 2.478 116 1 H 0.925 0.033 2.539 2.492 117 1 H 0.924 0.026 2.648 2.545 118 1 H 0.924 0.024 2.671 2.556 119 1 H 0.924 0.025 2.652 2.547 120 1 H 0.924 0.029 2.598 2.521 121 1 H 0.924 0.018 2.762 2.599 122 1 H 0.923 0.033 2.541 2.493 123 1 H 0.924 0.025 2.662 2.552 124 1 H 0.924 0.027 2.625 2.534 125 1 H 0.930 0.098 1.802 2.099 126 1 H 0.924 0.018 2.765 2.600 127 1 H 0.924 0.041 2.441 2.443 128 1 H 0.925 0.026 2.643 2.543 129 1 H 0.924 0.020 2.734 2.586 130 1 H 0.925 0.028 2.612 2.527 131 1 H 0.924 0.027 2.630 2.536 132 1 H 0.925 0.026 2.647 2.544 133 1 H 0.924 0.031 2.578 2.511 134 1 H 0.925 0.025 2.657 2.549 135 1 H 0.925 0.028 2.622 2.532 136 1 H 0.923 0.000 3.058 2.735 137 1 H 0.924 0.021 2.714 2.576 138 7 N 3.156 -0.349 28.963 7.993 139 1 H 0.860 0.188 1.168 1.693 140 1 H 0.860 0.194 1.140 1.672 141 1 H 0.860 0.195 1.131 1.666 Mol. C6AA /au·bohr⁶ : 164025.781338 Mol. C8AA /au·bohr⁸ : 3966850.140067 Mol. α(0) /au : 612.717158 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 3.158 -- 2 C 1.019 31 C 1.005 8 Mo 0.903 2 6 C 3.991 -- 1 N 1.019 3 C 0.978 20 H 0.954 21 H 0.936 3 6 C 3.972 -- 2 C 0.978 4 N 0.976 23 H 0.966 22 H 0.955 4 7 N 3.513 -- 5 C 0.979 3 C 0.976 11 C 0.973 8 Mo 0.472 5 6 C 3.977 -- 6 C 0.979 4 N 0.979 19 H 0.965 18 H 0.952 6 6 C 3.994 -- 7 N 1.014 5 C 0.979 16 H 0.954 17 H 0.942 7 7 N 3.158 -- 6 C 1.014 45 C 1.007 8 Mo 0.900 8 42 Mo 4.672 -- 9 N 0.944 1 N 0.903 7 N 0.900 4 N 0.472 138 N 0.356 9 7 N 3.184 -- 10 C 1.017 59 C 1.006 8 Mo 0.944 10 6 C 3.993 -- 9 N 1.017 11 C 0.980 12 H 0.955 13 H 0.939 11 6 C 3.973 -- 10 C 0.980 4 N 0.973 15 H 0.967 14 H 0.953 12 1 H 0.998 -- 10 C 0.955 13 1 H 0.998 -- 10 C 0.939 14 1 H 0.995 -- 11 C 0.953 15 1 H 0.999 -- 11 C 0.967 16 1 H 0.999 -- 6 C 0.954 17 1 H 0.999 -- 6 C 0.942 18 1 H 0.996 -- 5 C 0.952 19 1 H 0.999 -- 5 C 0.965 20 1 H 0.998 -- 2 C 0.954 21 1 H 0.997 -- 2 C 0.936 22 1 H 0.997 -- 3 C 0.955 23 1 H 0.999 -- 3 C 0.966 24 6 C 3.997 -- 25 C 1.019 68 H 0.988 67 H 0.988 66 H 0.987 25 6 C 3.998 -- 24 C 1.019 26 C 0.989 69 H 0.978 70 H 0.978 26 6 C 3.986 -- 27 N 1.008 25 C 0.989 71 H 0.971 72 H 0.971 27 7 N 3.141 -- 26 C 1.008 28 C 1.005 37 C 1.000 28 6 C 3.988 -- 27 N 1.005 29 C 1.004 74 H 0.973 73 H 0.961 29 6 C 3.996 -- 30 C 1.008 28 C 1.004 75 H 0.976 76 H 0.968 30 6 C 3.992 -- 29 C 1.008 77 H 0.971 31 C 0.959 78 H 0.946 31 6 C 3.981 -- 1 N 1.005 37 C 0.967 30 C 0.959 32 C 0.950 32 6 C 3.982 -- 33 C 0.992 36 C 0.989 31 C 0.950 79 H 0.918 33 6 C 3.997 -- 34 C 1.005 32 C 0.992 81 H 0.981 80 H 0.968 34 6 C 3.997 -- 35 C 1.008 33 C 1.005 82 H 0.980 83 H 0.976 35 6 C 3.997 -- 36 C 1.008 34 C 1.008 85 H 0.980 84 H 0.979 36 6 C 3.996 -- 35 C 1.008 32 C 0.989 87 H 0.968 86 H 0.967 37 6 C 3.983 -- 27 N 1.000 31 C 0.967 88 H 0.962 89 H 0.953 38 6 C 3.996 -- 39 C 1.019 90 H 0.988 91 H 0.988 92 H 0.987 39 6 C 3.996 -- 38 C 1.019 40 C 1.002 93 H 0.978 94 H 0.977 40 6 C 3.987 -- 41 N 1.006 39 C 1.002 96 H 0.970 95 H 0.962 41 7 N 3.130 -- 40 C 1.006 42 C 1.002 51 C 0.997 42 6 C 3.988 -- 43 C 1.002 41 N 1.002 97 H 0.974 98 H 0.964 43 6 C 3.997 -- 44 C 1.009 42 C 1.002 100 H 0.978 99 H 0.968 44 6 C 3.993 -- 43 C 1.009 102 H 0.973 101 H 0.969 45 C 0.963 45 6 C 3.979 -- 7 N 1.007 51 C 0.967 44 C 0.963 46 C 0.945 46 6 C 3.989 -- 50 C 0.993 47 C 0.991 103 H 0.967 45 C 0.945 47 6 C 3.992 -- 48 C 1.005 46 C 0.991 104 H 0.981 105 H 0.968 48 6 C 3.996 -- 49 C 1.006 47 C 1.005 106 H 0.981 107 H 0.980 49 6 C 3.997 -- 48 C 1.006 50 C 1.005 109 H 0.978 108 H 0.976 50 6 C 3.990 -- 49 C 1.005 46 C 0.993 111 H 0.977 110 H 0.911 51 6 C 3.980 -- 41 N 0.997 45 C 0.967 113 H 0.952 112 H 0.928 52 6 C 3.997 -- 53 C 1.019 116 H 0.988 114 H 0.988 115 H 0.987 53 6 C 3.998 -- 52 C 1.019 54 C 0.988 118 H 0.978 117 H 0.977 54 6 C 3.986 -- 55 N 1.011 53 C 0.988 120 H 0.972 119 H 0.971 55 7 N 3.133 -- 54 C 1.011 65 C 1.004 56 C 0.995 56 6 C 3.987 -- 57 C 1.005 55 N 0.995 121 H 0.972 122 H 0.959 57 6 C 3.998 -- 58 C 1.008 56 C 1.005 123 H 0.973 124 H 0.970 58 6 C 3.985 -- 57 C 1.008 126 H 0.965 59 C 0.961 125 H 0.904 59 6 C 3.984 -- 9 N 1.006 65 C 0.968 58 C 0.961 60 C 0.944 60 6 C 3.984 -- 64 C 0.996 61 C 0.990 127 H 0.948 59 C 0.944 61 6 C 3.996 -- 62 C 0.999 60 C 0.990 129 H 0.981 128 H 0.977 62 6 C 3.997 -- 63 C 1.006 61 C 0.999 131 H 0.983 130 H 0.983 63 6 C 3.997 -- 64 C 1.007 62 C 1.006 132 H 0.980 133 H 0.976 64 6 C 3.997 -- 63 C 1.007 60 C 0.996 134 H 0.973 135 H 0.968 65 6 C 3.985 -- 55 N 1.004 59 C 0.968 137 H 0.956 136 H 0.953 66 1 H 0.999 -- 24 C 0.987 67 1 H 0.999 -- 24 C 0.988 68 1 H 0.999 -- 24 C 0.988 69 1 H 0.999 -- 25 C 0.978 70 1 H 0.999 -- 25 C 0.978 71 1 H 0.999 -- 26 C 0.971 72 1 H 0.999 -- 26 C 0.971 73 1 H 1.000 -- 28 C 0.961 74 1 H 0.999 -- 28 C 0.973 75 1 H 0.998 -- 29 C 0.976 76 1 H 0.997 -- 29 C 0.968 77 1 H 0.998 -- 30 C 0.971 78 1 H 0.997 -- 30 C 0.946 79 1 H 0.995 -- 32 C 0.918 80 1 H 0.998 -- 33 C 0.968 81 1 H 0.999 -- 33 C 0.981 82 1 H 0.999 -- 34 C 0.980 83 1 H 0.999 -- 34 C 0.976 84 1 H 0.999 -- 35 C 0.979 85 1 H 0.999 -- 35 C 0.980 86 1 H 0.998 -- 36 C 0.967 87 1 H 0.999 -- 36 C 0.968 88 1 H 0.999 -- 37 C 0.962 89 1 H 0.999 -- 37 C 0.953 90 1 H 0.999 -- 38 C 0.988 91 1 H 0.999 -- 38 C 0.988 92 1 H 0.998 -- 38 C 0.987 93 1 H 0.999 -- 39 C 0.978 94 1 H 0.998 -- 39 C 0.977 95 1 H 1.000 -- 40 C 0.962 96 1 H 0.999 -- 40 C 0.970 97 1 H 0.999 -- 42 C 0.974 98 1 H 1.000 -- 42 C 0.964 99 1 H 0.998 -- 43 C 0.968 100 1 H 0.998 -- 43 C 0.978 101 1 H 0.999 -- 44 C 0.969 102 1 H 0.997 -- 44 C 0.973 103 1 H 0.999 -- 46 C 0.967 104 1 H 0.999 -- 47 C 0.981 105 1 H 0.997 -- 47 C 0.968 106 1 H 0.999 -- 48 C 0.981 107 1 H 0.999 -- 48 C 0.980 108 1 H 0.999 -- 49 C 0.976 109 1 H 0.999 -- 49 C 0.978 110 1 H 0.994 -- 50 C 0.911 111 1 H 0.999 -- 50 C 0.977 112 1 H 0.998 -- 51 C 0.928 113 1 H 0.998 -- 51 C 0.952 114 1 H 0.999 -- 52 C 0.988 115 1 H 0.999 -- 52 C 0.987 116 1 H 0.999 -- 52 C 0.988 117 1 H 0.999 -- 53 C 0.977 118 1 H 0.999 -- 53 C 0.978 119 1 H 0.999 -- 54 C 0.971 120 1 H 0.999 -- 54 C 0.972 121 1 H 0.999 -- 56 C 0.972 122 1 H 0.999 -- 56 C 0.959 123 1 H 0.997 -- 57 C 0.973 124 1 H 0.998 -- 57 C 0.970 125 1 H 0.990 -- 58 C 0.904 126 1 H 0.999 -- 58 C 0.965 127 1 H 0.998 -- 60 C 0.948 128 1 H 0.999 -- 61 C 0.977 129 1 H 0.999 -- 61 C 0.981 130 1 H 0.999 -- 62 C 0.983 131 1 H 0.999 -- 62 C 0.983 132 1 H 0.999 -- 63 C 0.980 133 1 H 0.999 -- 63 C 0.976 134 1 H 0.999 -- 64 C 0.973 135 1 H 0.999 -- 64 C 0.968 136 1 H 0.998 -- 65 C 0.953 137 1 H 0.999 -- 65 C 0.956 138 7 N 3.261 -- 139 H 0.940 140 H 0.934 141 H 0.932 8 Mo 0.356 139 1 H 0.964 -- 138 N 0.940 140 1 H 0.962 -- 138 N 0.934 141 1 H 0.961 -- 138 N 0.932 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.142 0.769 0.377 full: 0.479 0.693 0.505 2.496 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 2.149 -15.364 -8.172 -10.254 12.770 6.023 q+dip: -18.705 -19.393 -2.034 -5.732 7.001 20.739 full: -18.046 -20.044 -1.495 -7.048 6.997 19.541 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 836.1873750 center of mass at/Å : -4.0393208 -4.0448910 4.0786272 moments of inertia/u·Å² : 0.9393031E+04 0.1143153E+05 0.1562391E+05 rotational constants/cm⁻¹ : 0.1794696E-02 0.1474661E-02 0.1078963E-02 * 135 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4412327 2 6 C 3 6 C 1.5291034 3 6 C 4 7 N 1.4589947 4 7 N 5 6 C 1.4525938 5 6 C 6 6 C 1.5262789 6 6 C 7 7 N 1.4489262 1 7 N 8 42 Mo 2.0405140 (max) 8 42 Mo 9 7 N 2.0312712 9 7 N 10 6 C 1.4393190 4 7 N 11 6 C 1.4593528 10 6 C 11 6 C 1.5272082 10 6 C 12 1 H 1.0911611 10 6 C 13 1 H 1.1047898 11 6 C 14 1 H 1.0910337 11 6 C 15 1 H 1.1004627 6 6 C 16 1 H 1.0978006 6 6 C 17 1 H 1.1059225 5 6 C 18 1 H 1.0930913 5 6 C 19 1 H 1.1022674 2 6 C 20 1 H 1.0911783 2 6 C 21 1 H 1.1046197 3 6 C 22 1 H 1.0926971 3 6 C 23 1 H 1.1009484 24 6 C 25 6 C 1.5234997 25 6 C 26 6 C 1.5376563 26 6 C 27 7 N 1.4488236 27 7 N 28 6 C 1.4455114 28 6 C 29 6 C 1.5216004 29 6 C 30 6 C 1.5245971 1 7 N 31 6 C 1.4565682 33 6 C 34 6 C 1.5299107 34 6 C 35 6 C 1.5238011 35 6 C 36 6 C 1.5261516 27 7 N 37 6 C 1.4505083 38 6 C 39 6 C 1.5246042 39 6 C 40 6 C 1.5295053 40 6 C 41 7 N 1.4502943 41 7 N 42 6 C 1.4544349 42 6 C 43 6 C 1.5293569 43 6 C 44 6 C 1.5208849 7 7 N 45 6 C 1.4560204 46 6 C 47 6 C 1.5409864 47 6 C 48 6 C 1.5278754 48 6 C 49 6 C 1.5249367 46 6 C 50 6 C 1.5400792 49 6 C 50 6 C 1.5299632 41 7 N 51 6 C 1.4550165 45 6 C 51 6 C 1.5417726 52 6 C 53 6 C 1.5234555 53 6 C 54 6 C 1.5392557 54 6 C 55 7 N 1.4468148 55 7 N 56 6 C 1.4587555 56 6 C 57 6 C 1.5223671 57 6 C 58 6 C 1.5251310 9 7 N 59 6 C 1.4556587 61 6 C 62 6 C 1.5415314 62 6 C 63 6 C 1.5293558 60 6 C 64 6 C 1.5332922 63 6 C 64 6 C 1.5235709 55 7 N 65 6 C 1.4482718 24 6 C 66 1 H 1.0880200 24 6 C 67 1 H 1.0882408 24 6 C 68 1 H 1.0883355 25 6 C 69 1 H 1.0921223 25 6 C 70 1 H 1.0921482 26 6 C 71 1 H 1.0952685 26 6 C 72 1 H 1.0959794 28 6 C 73 1 H 1.1067369 28 6 C 74 1 H 1.0936292 29 6 C 75 1 H 1.0921381 29 6 C 76 1 H 1.0882058 30 6 C 77 1 H 1.0911108 30 6 C 78 1 H 1.0904766 32 6 C 79 1 H 1.0950189 33 6 C 80 1 H 1.0906150 33 6 C 81 1 H 1.0905552 34 6 C 82 1 H 1.0902839 34 6 C 83 1 H 1.0909479 35 6 C 84 1 H 1.0912017 35 6 C 85 1 H 1.0901631 36 6 C 86 1 H 1.0893418 36 6 C 87 1 H 1.0876122 37 6 C 88 1 H 1.0907843 37 6 C 89 1 H 1.1030200 38 6 C 90 1 H 1.0884082 38 6 C 91 1 H 1.0880282 38 6 C 92 1 H 1.0874052 39 6 C 93 1 H 1.0909520 39 6 C 94 1 H 1.0913852 40 6 C 95 1 H 1.1083815 40 6 C 96 1 H 1.0942173 42 6 C 97 1 H 1.0938551 42 6 C 98 1 H 1.1067778 43 6 C 99 1 H 1.0894854 43 6 C 100 1 H 1.0918887 44 6 C 101 1 H 1.0882857 44 6 C 102 1 H 1.0892037 46 6 C 103 1 H 1.0949618 47 6 C 104 1 H 1.0905111 47 6 C 105 1 H 1.0884258 48 6 C 106 1 H 1.0923270 48 6 C 107 1 H 1.0902780 49 6 C 108 1 H 1.0910195 49 6 C 109 1 H 1.0894875 50 6 C 110 1 H 1.1026307 50 6 C 111 1 H 1.0922098 51 6 C 112 1 H 1.0981315 51 6 C 113 1 H 1.0890271 52 6 C 114 1 H 1.0883172 52 6 C 115 1 H 1.0881724 52 6 C 116 1 H 1.0882889 53 6 C 117 1 H 1.0926780 53 6 C 118 1 H 1.0921480 54 6 C 119 1 H 1.0958027 54 6 C 120 1 H 1.0947874 56 6 C 121 1 H 1.0946164 56 6 C 122 1 H 1.0995955 57 6 C 123 1 H 1.0929473 57 6 C 124 1 H 1.0921013 58 6 C 125 1 H 1.0983417 58 6 C 126 1 H 1.0907857 60 6 C 127 1 H 1.0968072 61 6 C 128 1 H 1.0896770 61 6 C 129 1 H 1.0904779 62 6 C 130 1 H 1.0899212 62 6 C 131 1 H 1.0911483 63 6 C 132 1 H 1.0898283 63 6 C 133 1 H 1.0911020 64 6 C 134 1 H 1.0898226 64 6 C 135 1 H 1.0873395 65 6 C 136 1 H 1.1026235 65 6 C 137 1 H 1.0908198 138 7 N 139 1 H 1.0145936 138 7 N 140 1 H 1.0156204 138 7 N 141 1 H 1.0141785 (min) * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 84 1.0932543 1.1083815 1.0873395 6 C 6 C 28 1.5292047 1.5417726 1.5208849 1 H 7 N 3 1.0147975 1.0156204 1.0141785 6 C 7 N 18 1.4515054 1.4593528 1.4393190 7 N 42 Mo 2 2.0358926 2.0405140 2.0312712 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -9.27 -5.82 9.45 16.27 25.94 30.07 eigval : 34.44 43.80 44.91 47.89 53.94 55.35 eigval : 59.42 61.69 67.56 69.14 75.05 78.67 eigval : 80.85 82.89 86.32 95.88 96.33 101.71 eigval : 103.39 109.03 115.84 123.61 136.16 141.32 eigval : 154.01 162.70 165.52 166.29 168.88 176.65 eigval : 182.39 184.06 190.98 200.83 202.38 211.47 eigval : 223.08 224.64 227.96 234.72 237.63 240.10 eigval : 242.20 244.33 246.16 253.17 262.86 274.90 eigval : 279.76 282.30 287.52 291.65 296.31 301.81 eigval : 311.97 317.77 333.58 341.62 344.14 354.49 eigval : 359.60 363.98 370.95 376.63 384.89 389.58 eigval : 396.30 402.18 403.80 407.57 411.53 418.56 eigval : 421.57 435.38 439.53 454.97 460.10 467.23 eigval : 474.62 487.31 505.76 516.93 517.52 527.58 eigval : 531.71 532.95 546.33 553.42 562.02 575.03 eigval : 586.55 590.89 602.80 607.51 609.61 616.51 eigval : 646.65 655.68 664.07 754.59 761.29 772.77 eigval : 780.59 783.59 791.35 797.71 813.70 835.82 eigval : 838.78 842.60 847.65 850.10 863.88 865.57 eigval : 869.34 872.56 874.55 878.94 880.65 898.71 eigval : 900.90 902.00 909.26 909.87 913.53 916.16 eigval : 918.13 923.15 928.84 933.93 935.64 948.20 eigval : 952.63 953.80 955.91 960.38 964.11 965.52 eigval : 969.43 973.22 979.45 980.84 985.30 988.18 eigval : 989.84 990.96 997.75 999.59 1004.54 1006.13 eigval : 1007.64 1012.54 1015.22 1035.74 1039.26 1044.47 eigval : 1051.29 1055.83 1060.70 1061.84 1064.49 1067.84 eigval : 1075.32 1077.00 1082.94 1084.62 1086.31 1088.90 eigval : 1089.59 1093.87 1095.22 1098.11 1098.55 1102.61 eigval : 1103.18 1105.44 1107.93 1109.17 1111.94 1114.13 eigval : 1116.98 1122.36 1124.87 1126.99 1128.99 1131.26 eigval : 1135.70 1139.16 1143.98 1144.85 1150.49 1152.95 eigval : 1160.43 1161.66 1163.64 1165.03 1167.85 1169.86 eigval : 1171.25 1175.18 1177.34 1180.55 1185.77 1188.78 eigval : 1193.01 1200.10 1202.93 1204.79 1208.72 1213.48 eigval : 1214.73 1215.39 1222.20 1223.32 1225.61 1226.59 eigval : 1228.36 1229.48 1231.02 1234.27 1237.84 1240.90 eigval : 1246.63 1249.33 1252.08 1253.60 1259.80 1263.32 eigval : 1264.71 1265.85 1269.54 1274.12 1280.07 1287.33 eigval : 1288.24 1292.23 1294.09 1296.91 1297.78 1298.45 eigval : 1298.89 1299.27 1300.98 1305.57 1307.07 1309.25 eigval : 1310.50 1311.57 1313.83 1315.40 1316.76 1317.13 eigval : 1318.86 1320.44 1321.39 1321.56 1322.72 1325.03 eigval : 1326.90 1328.92 1329.95 1332.07 1332.85 1334.82 eigval : 1341.25 1343.59 1344.16 1347.81 1352.93 1354.00 eigval : 1354.66 1356.21 1358.58 1359.70 1363.64 1373.58 eigval : 1379.02 1411.95 1413.32 1413.73 1444.93 1452.49 eigval : 1453.17 1455.06 1456.46 1467.05 1469.24 1470.48 eigval : 1471.04 1473.26 1478.11 1478.75 1479.65 1482.61 eigval : 1483.48 1484.09 1484.57 1485.52 1486.14 1487.51 eigval : 1489.70 1491.57 1493.66 1494.48 1494.82 1497.14 eigval : 1497.71 1499.61 1500.28 1500.77 1500.90 1501.58 eigval : 1502.49 1502.84 1503.29 1504.22 1504.86 1510.54 eigval : 1511.18 1514.18 1515.78 1540.98 1543.76 1551.36 eigval : 2752.96 2759.62 2769.19 2770.80 2776.65 2779.66 eigval : 2807.41 2811.02 2815.16 2835.65 2849.48 2854.28 eigval : 2864.31 2867.20 2880.84 2883.89 2907.05 2913.97 eigval : 2918.84 2921.06 2921.39 2929.56 2934.45 2939.62 eigval : 2941.85 2943.55 2948.78 2950.56 2953.93 2956.84 eigval : 2958.60 2961.17 2962.36 2962.94 2964.23 2965.20 eigval : 2965.61 2965.99 2966.94 2969.43 2970.51 2972.25 eigval : 2973.22 2974.26 2974.62 2975.86 2979.07 2980.38 eigval : 2981.07 2981.63 2982.67 2982.98 2983.19 2984.09 eigval : 2988.09 2988.21 2989.08 2991.50 2992.10 2992.13 eigval : 2993.01 2993.92 2995.94 2997.67 2998.64 2999.85 eigval : 3000.06 3000.93 3002.31 3013.44 3017.80 3019.36 eigval : 3022.78 3022.91 3023.44 3023.50 3023.68 3023.91 eigval : 3024.00 3029.33 3031.51 3031.58 3032.63 3037.95 eigval : 3400.34 3417.08 3430.89 reduced masses (amu) 1: 14.35 2: 19.35 3: 12.23 4: 15.65 5: 14.10 6: 18.32 7: 10.13 8: 10.53 9: 11.08 10: 9.90 11: 10.48 12: 10.42 13: 11.24 14: 11.12 15: 11.38 16: 10.06 17: 13.51 18: 10.89 19: 10.86 20: 12.18 21: 6.30 22: 13.75 23: 11.95 24: 10.30 25: 6.83 26: 10.82 27: 10.44 28: 9.64 29: 10.97 30: 9.79 31: 11.99 32: 13.13 33: 10.88 34: 21.12 35: 16.24 36: 14.01 37: 14.79 38: 9.38 39: 14.10 40: 15.10 41: 16.83 42: 8.86 43: 10.03 44: 10.38 45: 11.20 46: 13.70 47: 9.03 48: 15.82 49: 15.50 50: 10.15 51: 9.11 52: 12.06 53: 12.11 54: 16.92 55: 5.40 56: 9.43 57: 8.67 58: 17.03 59: 10.15 60: 13.47 61: 11.29 62: 13.48 63: 9.65 64: 15.62 65: 10.11 66: 15.76 67: 16.81 68: 10.92 69: 10.73 70: 12.57 71: 12.51 72: 11.46 73: 10.75 74: 10.12 75: 8.74 76: 9.94 77: 10.77 78: 10.05 79: 9.20 80: 9.15 81: 9.94 82: 8.14 83: 8.63 84: 7.58 85: 9.02 86: 5.67 87: 8.62 88: 8.19 89: 9.68 90: 7.80 91: 8.37 92: 9.72 93: 9.58 94: 9.05 95: 9.76 96: 8.37 97: 8.82 98: 8.89 99: 9.94 100: 9.60 101: 8.44 102: 8.86 103: 9.05 104: 10.08 105: 8.65 106: 8.97 107: 8.90 108: 8.79 109: 8.76 110: 8.74 111: 9.38 112: 8.15 113: 7.95 114: 8.30 115: 2.14 116: 2.47 117: 2.13 118: 7.57 119: 4.05 120: 6.73 121: 6.60 122: 6.42 123: 7.48 124: 6.96 125: 6.73 126: 6.33 127: 7.07 128: 5.89 129: 6.65 130: 6.88 131: 6.16 132: 3.84 133: 4.13 134: 3.77 135: 6.90 136: 6.46 137: 4.92 138: 6.54 139: 7.48 140: 6.85 141: 6.93 142: 7.22 143: 7.19 144: 7.26 145: 6.93 146: 7.08 147: 7.27 148: 7.03 149: 5.81 150: 6.68 151: 7.90 152: 7.70 153: 8.11 154: 8.26 155: 7.68 156: 7.37 157: 6.64 158: 7.65 159: 6.47 160: 7.16 161: 6.31 162: 6.27 163: 6.81 164: 6.84 165: 7.24 166: 6.06 167: 7.44 168: 7.46 169: 7.62 170: 7.51 171: 7.39 172: 7.82 173: 7.11 174: 5.43 175: 8.62 176: 7.02 177: 8.55 178: 8.66 179: 8.62 180: 6.95 181: 6.58 182: 7.92 183: 7.78 184: 5.28 185: 6.44 186: 7.16 187: 6.81 188: 5.78 189: 6.55 190: 6.83 191: 7.62 192: 7.54 193: 7.61 194: 7.30 195: 7.38 196: 8.37 197: 6.79 198: 7.34 199: 8.04 200: 8.38 201: 6.92 202: 9.17 203: 6.04 204: 6.15 205: 5.75 206: 7.75 207: 6.52 208: 5.30 209: 8.65 210: 6.72 211: 6.35 212: 5.87 213: 6.52 214: 7.60 215: 3.55 216: 7.65 217: 5.99 218: 6.61 219: 6.85 220: 4.89 221: 8.89 222: 5.64 223: 4.23 224: 4.94 225: 4.90 226: 5.65 227: 4.67 228: 4.97 229: 4.34 230: 4.80 231: 4.52 232: 3.99 233: 3.84 234: 4.29 235: 4.72 236: 4.58 237: 4.78 238: 5.58 239: 4.24 240: 3.47 241: 4.01 242: 3.32 243: 3.65 244: 4.67 245: 3.46 246: 3.36 247: 4.13 248: 3.70 249: 3.65 250: 3.79 251: 3.74 252: 3.80 253: 3.92 254: 4.33 255: 4.14 256: 5.00 257: 4.93 258: 3.79 259: 4.09 260: 4.37 261: 4.62 262: 4.47 263: 4.46 264: 4.11 265: 3.71 266: 4.63 267: 4.20 268: 4.14 269: 3.87 270: 4.22 271: 4.44 272: 4.18 273: 4.54 274: 4.63 275: 4.56 276: 4.68 277: 3.74 278: 4.70 279: 4.67 280: 3.63 281: 4.50 282: 4.67 283: 4.29 284: 4.34 285: 4.01 286: 3.83 287: 4.04 288: 3.80 289: 4.35 290: 3.15 291: 3.12 292: 3.13 293: 1.97 294: 1.91 295: 1.92 296: 1.90 297: 1.82 298: 1.91 299: 1.93 300: 1.88 301: 1.82 302: 1.88 303: 1.88 304: 1.88 305: 1.86 306: 1.93 307: 1.93 308: 1.94 309: 1.86 310: 1.89 311: 1.92 312: 1.92 313: 1.92 314: 1.94 315: 1.85 316: 1.94 317: 1.95 318: 1.83 319: 1.90 320: 1.53 321: 1.90 322: 1.61 323: 1.58 324: 1.83 325: 1.66 326: 1.91 327: 1.69 328: 1.79 329: 1.75 330: 1.95 331: 1.97 332: 1.92 333: 1.90 334: 1.75 335: 1.76 336: 1.76 337: 1.70 338: 1.76 339: 1.73 340: 1.70 341: 1.72 342: 1.72 343: 1.74 344: 1.78 345: 1.71 346: 1.72 347: 1.72 348: 1.71 349: 1.74 350: 1.80 351: 1.69 352: 1.62 353: 1.75 354: 1.75 355: 1.89 356: 1.88 357: 1.74 358: 1.59 359: 1.52 360: 1.55 361: 1.68 362: 1.68 363: 1.68 364: 1.94 365: 1.73 366: 1.71 367: 1.71 368: 1.86 369: 1.76 370: 1.86 371: 1.92 372: 1.81 373: 1.90 374: 1.80 375: 1.71 376: 1.96 377: 1.79 378: 1.91 379: 1.90 380: 1.72 381: 1.86 382: 1.56 383: 1.65 384: 1.51 385: 1.97 386: 1.82 387: 1.82 388: 1.84 389: 1.53 390: 1.70 391: 1.64 392: 1.62 393: 1.61 394: 1.58 395: 1.61 396: 1.58 397: 1.60 398: 1.67 399: 1.58 400: 1.71 401: 1.67 402: 1.91 403: 1.92 404: 1.61 405: 1.59 406: 1.69 407: 1.52 408: 1.52 409: 1.95 410: 1.95 411: 1.85 412: 1.94 413: 1.65 414: 1.78 415: 1.95 416: 1.80 417: 1.25 418: 1.25 419: 1.72 420: 1.44 421: 1.34 422: 1.97 423: 2.01 IR intensities (km·mol⁻¹) 1: 0.01 2: 0.02 3: 0.03 4: 0.01 5: 0.02 6: 0.03 7: 0.15 8: 0.14 9: 0.01 10: 0.01 11: 0.18 12: 0.21 13: 0.05 14: 0.14 15: 0.15 16: 0.17 17: 0.10 18: 0.17 19: 0.70 20: 0.89 21: 0.00 22: 0.51 23: 0.28 24: 0.19 25: 0.13 26: 0.06 27: 0.08 28: 0.10 29: 0.36 30: 0.69 31: 0.21 32: 1.11 33: 2.01 34: 3.78 35: 0.30 36: 1.21 37: 1.39 38: 2.95 39: 1.60 40: 3.90 41: 3.60 42: 7.74 43: 3.09 44: 0.87 45: 1.77 46: 1.56 47: 3.75 48: 5.68 49: 1.84 50: 2.12 51: 5.28 52: 0.32 53: 3.44 54: 2.54 55: 0.07 56: 0.84 57: 3.28 58: 4.00 59: 0.21 60: 11.86 61: 2.49 62: 13.12 63: 1.01 64: 9.96 65: 1.37 66: 15.13 67: 9.11 68: 1.96 69: 11.37 70: 8.73 71: 8.00 72: 4.24 73: 5.46 74: 2.62 75: 3.63 76: 3.09 77: 9.33 78: 5.76 79: 14.24 80: 8.96 81: 2.74 82: 7.88 83: 1.68 84:127.94 85: 10.60 86: 79.16 87: 7.29 88: 53.61 89: 12.98 90: 2.92 91: 5.93 92: 3.13 93: 4.21 94: 16.72 95: 15.31 96: 3.87 97: 10.59 98: 0.73 99: 10.65 100: 7.95 101: 8.66 102: 15.27 103: 5.67 104: 2.74 105: 4.09 106: 5.93 107: 4.89 108: 0.84 109: 0.74 110: 6.12 111: 7.10 112: 2.81 113: 15.52 114: 43.88 115: 8.91 116: 10.18 117: 6.94 118: 11.36 119: 6.64 120: 39.62 121: 28.57 122: 10.49 123: 4.32 124: 15.83 125: 8.32 126: 3.82 127: 2.18 128: 1.60 129: 1.83 130: 4.64 131: 20.57 132: 2.97 133: 0.97 134: 1.46 135: 0.69 136: 3.70 137: 5.51 138: 16.56 139: 4.24 140: 9.12 141: 15.60 142: 21.15 143: 11.79 144: 7.56 145: 0.97 146: 9.81 147: 8.94 148: 11.97 149: 2.71 150: 4.41 151: 4.03 152: 9.06 153: 1.03 154: 1.60 155: 28.27 156: 10.81 157: 4.60 158: 2.93 159: 1.17 160: 13.86 161: 16.71 162: 2.21 163: 1.20 164: 17.54 165: 57.24 166: 7.14 167: 14.46 168: 9.29 169: 6.69 170: 10.16 171: 31.26 172: 9.73 173: 6.95 174: 1.00 175: 21.84 176: 9.18 177: 1.22 178: 1.23 179: 3.65 180: 3.15 181: 9.85 182: 7.91 183: 2.78 184: 1.47 185: 36.03 186: 1.93 187: 1.21 188: 3.34 189: 3.92 190: 9.85 191: 13.40 192: 14.35 193: 14.60 194: 10.42 195: 25.81 196: 2.90 197: 19.53 198: 30.29 199: 16.14 200: 79.35 201: 26.00 202: 21.80 203: 30.30 204: 9.77 205: 4.46 206: 11.39 207: 4.82 208: 12.45 209: 3.67 210: 10.13 211: 2.32 212: 26.51 213: 9.03 214: 28.29 215:197.84 216: 43.32 217: 69.34 218: 3.07 219: 24.41 220: 19.46 221: 14.22 222: 9.88 223: 4.36 224: 9.86 225: 12.06 226: 6.51 227: 2.85 228: 10.29 229: 3.91 230: 1.17 231: 2.77 232: 5.58 233: 17.15 234: 25.61 235: 3.19 236: 6.29 237: 7.31 238: 15.77 239: 21.69 240: 3.46 241: 8.74 242: 1.84 243: 27.45 244: 12.58 245: 1.80 246: 14.15 247: 10.18 248: 1.43 249: 7.67 250: 6.98 251: 4.30 252: 13.65 253: 7.76 254: 12.43 255: 8.01 256: 12.33 257: 2.77 258: 4.63 259: 31.26 260: 3.15 261: 6.78 262: 17.05 263: 4.31 264: 4.25 265: 5.36 266: 9.35 267: 8.65 268: 7.79 269: 13.17 270: 21.10 271: 6.65 272: 10.75 273: 7.40 274: 0.20 275: 14.84 276: 3.88 277: 14.12 278: 23.97 279: 4.47 280: 11.92 281: 10.24 282: 1.94 283: 11.65 284: 27.34 285: 16.06 286: 14.69 287: 24.32 288: 36.04 289: 10.52 290: 0.55 291: 0.37 292: 0.44 293: 0.63 294: 2.52 295: 2.15 296: 2.08 297: 3.12 298: 4.54 299: 5.80 300: 11.01 301: 5.56 302: 7.11 303: 4.55 304: 1.83 305: 3.21 306: 4.78 307: 1.93 308: 2.04 309: 2.55 310: 2.53 311: 3.19 312: 1.71 313: 1.27 314: 2.50 315: 1.67 316: 2.23 317: 4.21 318: 3.34 319: 0.13 320: 2.51 321: 4.59 322: 3.21 323: 2.83 324: 7.93 325: 1.20 326: 0.80 327: 3.43 328: 5.07 329: 3.63 330: 1.59 331: 1.78 332: 2.30 333: 0.13 334: 5.30 335: 54.97 336: 38.57 337:114.80 338:127.73 339:200.13 340:141.31 341:108.12 342:146.30 343:146.93 344: 27.15 345:145.28 346:116.91 347: 61.97 348:362.83 349: 20.33 350: 96.96 351: 46.14 352:175.26 353: 71.26 354: 91.41 355: 52.27 356: 36.19 357: 24.91 358: 78.92 359: 71.05 360: 98.22 361: 38.05 362: 63.70 363: 95.72 364: 86.64 365: 55.08 366: 27.47 367: 59.70 368: 8.43 369:103.49 370: 10.80 371: 47.58 372: 39.87 373: 64.20 374:126.37 375: 70.12 376: 64.73 377: 82.81 378: 14.39 379: 1.11 380:118.48 381:114.56 382:138.18 383:141.71 384: 54.96 385: 66.96 386: 61.42 387:129.98 388: 62.94 389: 59.76 390: 42.83 391: 70.84 392: 57.94 393:109.11 394: 50.99 395: 26.93 396: 25.06 397:156.74 398: 53.76 399:155.41 400:178.46 401:139.75 402: 42.07 403:184.18 404: 77.50 405: 73.80 406: 58.43 407:111.44 408: 71.55 409: 64.06 410: 72.14 411: 45.62 412: 88.36 413: 36.73 414: 33.86 415: 72.70 416: 67.00 417: 44.85 418: 45.10 419: 32.05 420: 45.73 421: 16.46 422: 29.83 423: 37.68 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: 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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 9.2746064464541629 inverting freq 2 5.8199424746396033 ................................................... : SETUP : :.................................................: : # frequencies 417 : : # 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 9.27 -2.43310 ( 0.12%) -1.55560 ( 99.88%) -1.55664 2 5.82 -2.70916 ( 0.02%) -1.69362 ( 99.98%) -1.69380 3 9.45 -2.42196 ( 0.13%) -1.55003 ( 99.87%) -1.55114 4 16.27 -2.10016 ( 1.11%) -1.38910 ( 98.89%) -1.39698 5 25.94 -1.82407 ( 6.75%) -1.25094 ( 93.25%) -1.28966 6 30.07 -1.73675 ( 11.56%) -1.20722 ( 88.44%) -1.26844 7 34.44 -1.65641 ( 18.38%) -1.16697 ( 81.62%) -1.25691 8 43.80 -1.51437 ( 37.07%) -1.09574 ( 62.93%) -1.25092 9 44.91 -1.49961 ( 39.43%) -1.08833 ( 60.57%) -1.25050 10 47.89 -1.46171 ( 45.70%) -1.06931 ( 54.30%) -1.24864 11 53.94 -1.39154 ( 57.54%) -1.03405 ( 42.46%) -1.23974 12 55.35 -1.37635 ( 60.04%) -1.02640 ( 39.96%) -1.23649 13 59.42 -1.33463 ( 66.61%) -1.00541 ( 33.39%) -1.22469 14 61.69 -1.31258 ( 69.85%) -0.99431 ( 30.15%) -1.21663 15 67.56 -1.25916 ( 76.92%) -0.96738 ( 23.08%) -1.19182 16 69.14 -1.24557 ( 78.52%) -0.96052 ( 21.48%) -1.18435 17 75.05 -1.19748 ( 83.54%) -0.93624 ( 16.46%) -1.15448 18 78.67 -1.16991 ( 85.97%) -0.92229 ( 14.03%) -1.13517 19 80.85 -1.15385 ( 87.24%) -0.91417 ( 12.76%) -1.12327 20 82.89 -1.13932 ( 88.31%) -0.90681 ( 11.69%) -1.11213 21 86.32 -1.11560 ( 89.88%) -0.89478 ( 10.12%) -1.09326 22 95.88 -1.05440 ( 93.11%) -0.86368 ( 6.89%) -1.04126 23 96.33 -1.05163 ( 93.23%) -0.86228 ( 6.77%) -1.03882 24 101.71 -1.02008 ( 94.48%) -0.84620 ( 5.52%) -1.01048 25 103.39 -1.01052 ( 94.81%) -0.84132 ( 5.19%) -1.00175 26 109.03 -0.97976 ( 95.76%) -0.82560 ( 4.24%) -0.97323 27 115.84 -0.94473 ( 96.65%) -0.80765 ( 3.35%) -0.94013 28 123.61 -0.90729 ( 97.39%) -0.78841 ( 2.61%) -0.90419 29 136.16 -0.85185 ( 98.21%) -0.75977 ( 1.79%) -0.85021 30 141.32 -0.83062 ( 98.46%) -0.74875 ( 1.54%) -0.82936 31 154.01 -0.78178 ( 98.90%) -0.72328 ( 1.10%) -0.78114 32 162.70 -0.75078 ( 99.12%) -0.70701 ( 0.88%) -0.75039 33 165.52 -0.74112 ( 99.17%) -0.70192 ( 0.83%) -0.74079 34 166.29 -0.73853 ( 99.19%) -0.70056 ( 0.81%) -0.73822 35 168.88 -0.72984 ( 99.24%) -0.69597 ( 0.76%) -0.72959 36 176.65 -0.70470 ( 99.36%) -0.68265 ( 0.64%) -0.70456 37 182.39 -0.68688 ( 99.44%) -0.67318 ( 0.56%) -0.68681 38 184.06 -0.68181 ( 99.46%) -0.67047 ( 0.54%) -0.68175 39 190.98 -0.66140 ( 99.53%) -0.65955 ( 0.47%) -0.66139 40 200.83 -0.63372 ( 99.62%) -0.64465 ( 0.38%) -0.63376 41 202.38 -0.62949 ( 99.63%) -0.64236 ( 0.37%) -0.62954 42 211.47 -0.60553 ( 99.69%) -0.62935 ( 0.31%) -0.60561 43 223.08 -0.57660 ( 99.75%) -0.61351 ( 0.25%) -0.57670 44 224.64 -0.57287 ( 99.76%) -0.61146 ( 0.24%) -0.57296 45 227.96 -0.56498 ( 99.77%) -0.60711 ( 0.23%) -0.56508 46 234.72 -0.54936 ( 99.79%) -0.59845 ( 0.21%) -0.54946 47 237.63 -0.54281 ( 99.80%) -0.59480 ( 0.20%) -0.54291 48 240.10 -0.53731 ( 99.81%) -0.59174 ( 0.19%) -0.53741 49 242.20 -0.53269 ( 99.82%) -0.58915 ( 0.18%) -0.53279 50 244.33 -0.52806 ( 99.82%) -0.58656 ( 0.18%) -0.52817 51 246.16 -0.52411 ( 99.83%) -0.58435 ( 0.17%) -0.52421 52 253.17 -0.50936 ( 99.85%) -0.57604 ( 0.15%) -0.50947 53 262.86 -0.48977 ( 99.87%) -0.56490 ( 0.13%) -0.48986 54 274.90 -0.46667 ( 99.89%) -0.55164 ( 0.11%) -0.46676 55 279.76 -0.45770 ( 99.90%) -0.54644 ( 0.10%) -0.45779 56 282.30 -0.45310 ( 99.90%) -0.54377 ( 0.10%) -0.45319 57 287.52 -0.44381 ( 99.91%) -0.53835 ( 0.09%) -0.44389 58 291.65 -0.43660 ( 99.91%) -0.53412 ( 0.09%) -0.43668 59 296.31 -0.42864 ( 99.92%) -0.52942 ( 0.08%) -0.42872 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.943E+28 35390.664 215.822 225.114 ROT 0.989E+08 888.752 2.981 39.566 INT 0.933E+36 36279.416 218.803 264.681 TR 0.234E+29 1481.254 4.968 46.027 TOT 37760.6699 223.7712 310.7083 1300.0034 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.601755E-01 0.133197E+01 0.147628E+00 0.118434E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.225919747361 Eh :: ::.................................................:: :: total energy -166.410262985945 Eh :: :: zero point energy 1.271795307619 Eh :: :: G(RRHO) w/o ZPVE -0.087452069035 Eh :: :: G(RRHO) contrib. 1.184343238584 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 2 significant imaginary frequencies writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -166.410262985945 Eh | | TOTAL ENTHALPY -165.078292220570 Eh | | TOTAL FREE ENERGY -165.225919747361 Eh | | GRADIENT NORM 0.000355628439 Eh/α | | HOMO-LUMO GAP 2.092338098747 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:31:02.088 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 58.054 sec * cpu-time: 0 d, 0 h, 11 min, 6.015 sec * ratio c/w: 11.472 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.297 sec * cpu-time: 0 d, 0 h, 0 min, 3.519 sec * ratio c/w: 11.834 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.070 sec * cpu-time: 0 d, 0 h, 1 min, 35.543 sec * ratio c/w: 11.839 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 49.359 sec * cpu-time: 0 d, 0 h, 9 min, 24.268 sec * ratio c/w: 11.432 speedup