----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:47:29.867 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node070 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 271 : : # shells 157 : : # electrons 285 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -158.1464125 -0.158146E+03 0.426E-05 0.04 0.0 T 2 -158.1464125 0.845262E-10 0.823E-05 0.04 120.9 T 3 -158.1464125 0.438916E-09 0.848E-05 0.04 117.3 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7674217 -20.8826 ... ... ... ... 137 2.0000 -0.3974459 -10.8151 138 2.0000 -0.3942585 -10.7283 139 2.0000 -0.3897106 -10.6046 140 2.0000 -0.3891724 -10.5899 141 2.0000 -0.3801370 -10.3441 142 1.9898 -0.3493803 -9.5071 143 0.6999 -0.3405043 -9.2656 (HOMO) 144 0.3103 -0.3389715 -9.2239 (LUMO) 145 -0.3164663 -8.6115 146 -0.3106513 -8.4533 147 -0.2927483 -7.9661 148 -0.2751560 -7.4874 ... ... ... 271 1.5039109 40.9235 ------------------------------------------------------------- HL-Gap 0.0015328 Eh 0.0417 eV Fermi-level -0.3423839 Eh -9.3167 eV SCC (total) 0 d, 0 h, 0 min, 0.095 sec SCC setup ... 0 min, 0.003 sec ( 2.988%) Dispersion ... 0 min, 0.002 sec ( 2.203%) classical contributions ... 0 min, 0.000 sec ( 0.291%) integral evaluation ... 0 min, 0.010 sec ( 10.849%) iterations ... 0 min, 0.032 sec ( 33.670%) molecular gradient ... 0 min, 0.047 sec ( 49.074%) printout ... 0 min, 0.001 sec ( 0.900%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.150809588891 Eh :: :: total w/o Gsasa/hb -156.105729588521 Eh :: :: gradient norm 0.100256515811 Eh/a0 :: :: HOMO-LUMO gap 0.041709006627 eV :: ::.................................................:: :: SCC energy -158.146412543863 Eh :: :: -> isotropic ES 0.188685236568 Eh :: :: -> anisotropic ES 0.004595835838 Eh :: :: -> anisotropic XC 0.111164129433 Eh :: :: -> dispersion -0.147313451840 Eh :: :: -> Gsolv -0.087624736017 Eh :: :: -> Gelec -0.042544735647 Eh :: :: -> Gsasa -0.049603880242 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.987139728174 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000606380 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 303 : : ANC micro-cycles 20 : : degrees of freedom 297 : :.................................................: : 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 1.0003231333349114E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010123 0.010175 0.010206 0.010261 0.010408 0.010423 0.010721 0.010779 0.010830 0.011202 0.011273 Highest eigenvalues 2.093086 2.129791 2.135010 2.149250 2.215840 2.251152 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -158.1464125 -0.158146E+03 0.462E-05 0.04 0.0 T 2 -158.1464125 0.251169E-07 0.553E-04 0.04 18.0 T 3 -158.1464125 -0.252776E-07 0.140E-05 0.04 710.6 T SCC iter. ... 0 min, 0.029 sec gradient ... 0 min, 0.045 sec * total energy : -156.1508096 Eh change -0.5382219E-09 Eh gradient norm : 0.1002585 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3560014 α lambda -0.2243987E-01 maximum displ.: 0.1215936 α in ANC's #68, #74, #71, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -158.2384200 -0.158238E+03 0.490E-01 0.03 0.0 T 2 -158.1947101 0.437099E-01 0.122E+00 0.96 1.0 T 3 -158.2319941 -0.372840E-01 0.491E-01 0.41 1.0 T 4 -158.2436287 -0.116346E-01 0.348E-01 0.13 1.0 T 5 -158.2346709 0.895776E-02 0.455E-01 0.04 1.0 T 6 -158.2543263 -0.196554E-01 0.962E-02 0.03 1.0 T 7 -158.2395719 0.147544E-01 0.395E-01 0.03 1.0 T 8 -158.2545312 -0.149593E-01 0.215E-02 0.04 1.0 T 9 -158.2543072 0.223967E-03 0.531E-02 0.05 1.0 T 10 -158.2543717 -0.644272E-04 0.435E-02 0.05 1.0 T 11 -158.2545356 -0.163963E-03 0.123E-02 0.04 1.0 T 12 -158.2545495 -0.139133E-04 0.183E-03 0.04 5.5 T 13 -158.2545481 0.142492E-05 0.391E-03 0.04 2.5 T 14 -158.2545497 -0.153562E-05 0.576E-04 0.04 17.3 T 15 -158.2545495 0.125932E-06 0.132E-03 0.04 7.5 T 16 -158.2545496 -0.835285E-07 0.873E-04 0.04 11.4 T 17 -158.2545497 -0.496843E-07 0.441E-04 0.04 22.6 T SCC iter. ... 0 min, 0.157 sec gradient ... 0 min, 0.045 sec * total energy : -156.1663966 Eh change -0.1558700E-01 Eh gradient norm : 0.0406227 Eh/α predicted -0.1264403E-01 ( -18.88%) displ. norm : 0.3788632 α lambda -0.7595039E-02 maximum displ.: 0.1537994 α in ANC's #68, #37, #74, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -158.3108293 -0.158311E+03 0.273E-01 0.04 0.0 T 2 -158.2899682 0.208611E-01 0.714E-01 0.19 1.0 T 3 -158.2593192 0.306490E-01 0.735E-01 0.09 1.0 T 4 -158.3075206 -0.482014E-01 0.245E-01 0.09 1.0 T 5 -158.3090224 -0.150182E-02 0.191E-01 0.08 1.0 T 6 -158.3118748 -0.285241E-02 0.671E-02 0.05 1.0 T 7 -158.3121785 -0.303629E-03 0.276E-02 0.04 1.0 T 8 -158.3122503 -0.718301E-04 0.883E-03 0.04 1.1 T 9 -158.3122488 0.148327E-05 0.882E-03 0.04 1.1 T 10 -158.3122490 -0.174182E-06 0.678E-03 0.04 1.5 T 11 -158.3122532 -0.424577E-05 0.357E-03 0.04 2.8 T 12 -158.3122542 -0.969656E-06 0.155E-03 0.04 6.4 T 13 -158.3122544 -0.206956E-06 0.769E-04 0.04 12.9 T 14 -158.3122544 0.718009E-08 0.687E-04 0.04 14.5 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.045 sec * total energy : -156.1704704 Eh change -0.4073772E-02 Eh gradient norm : 0.0130127 Eh/α predicted -0.4346220E-02 ( 6.69%) displ. norm : 0.2547468 α lambda -0.1438227E-02 maximum displ.: 0.0810567 α in ANC's #18, #17, #39, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -158.3115546 -0.158312E+03 0.137E-01 0.03 0.0 T 2 -158.2895633 0.219913E-01 0.532E-01 0.28 1.0 T 3 -158.3107014 -0.211381E-01 0.145E-01 0.07 1.0 T 4 -158.3071200 0.358138E-02 0.226E-01 0.02 1.0 T 5 -158.3116493 -0.452925E-02 0.133E-01 0.06 1.0 T 6 -158.3122666 -0.617320E-03 0.696E-02 0.03 1.0 T 7 -158.3127835 -0.516910E-03 0.145E-02 0.05 1.0 T 8 -158.3127986 -0.151142E-04 0.589E-03 0.04 1.7 T 9 -158.3127994 -0.753114E-06 0.371E-03 0.04 2.7 T 10 -158.3127987 0.641625E-06 0.489E-03 0.04 2.0 T 11 -158.3127994 -0.694029E-06 0.359E-03 0.04 2.8 T 12 -158.3128007 -0.126914E-05 0.640E-04 0.04 15.5 T 13 -158.3128007 -0.727903E-08 0.580E-04 0.04 17.2 T 14 -158.3128007 -0.241367E-07 0.239E-04 0.04 41.6 T SCC iter. ... 0 min, 0.128 sec gradient ... 0 min, 0.045 sec * total energy : -156.1709258 Eh change -0.4554726E-03 Eh gradient norm : 0.0200693 Eh/α predicted -0.7657819E-03 ( 68.13%) displ. norm : 0.4262519 α lambda -0.2517426E-02 maximum displ.: 0.1336856 α in ANC's #37, #17, #20, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -158.2922756 -0.158292E+03 0.387E-01 0.05 0.0 T 2 -158.2564530 0.358226E-01 0.101E+00 0.98 1.0 T 3 -158.2838163 -0.273633E-01 0.477E-01 0.46 1.0 T 4 -158.2933993 -0.958296E-02 0.389E-01 0.18 1.0 T 5 -158.3072705 -0.138712E-01 0.128E-01 0.03 1.0 T 6 -158.3076926 -0.422134E-03 0.920E-02 0.03 1.0 T 7 -158.3085504 -0.857734E-03 0.150E-02 0.04 1.0 T 8 -158.3085608 -0.104366E-04 0.795E-03 0.05 1.3 T 9 -158.3085585 0.230356E-05 0.562E-03 0.04 1.8 T 10 -158.3085611 -0.258382E-05 0.202E-03 0.05 4.9 T 11 -158.3085611 -0.224528E-07 0.143E-03 0.05 6.9 T 12 -158.3085598 0.135281E-05 0.375E-03 0.04 2.7 T 13 -158.3085612 -0.139381E-05 0.406E-04 0.05 24.5 T 14 -158.3085611 0.150791E-07 0.533E-04 0.05 18.7 T 15 -158.3085612 -0.143032E-07 0.311E-04 0.05 32.0 T SCC iter. ... 0 min, 0.137 sec gradient ... 0 min, 0.045 sec * total energy : -156.1719566 Eh change -0.1030757E-02 Eh gradient norm : 0.0155015 Eh/α predicted -0.1487409E-02 ( 44.30%) displ. norm : 0.1912584 α lambda -0.8177629E-03 maximum displ.: 0.0821488 α in ANC's #17, #13, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -158.3067069 -0.158307E+03 0.103E-01 0.06 0.0 T 2 -158.2406984 0.660084E-01 0.825E-01 0.14 1.0 T 3 -158.3062773 -0.655789E-01 0.121E-01 0.06 1.0 T 4 -158.3070470 -0.769736E-03 0.602E-02 0.05 1.0 T 5 -158.3072879 -0.240876E-03 0.220E-02 0.05 1.0 T 6 -158.3072762 0.116464E-04 0.151E-02 0.05 1.0 T 7 -158.3072921 -0.158283E-04 0.399E-03 0.05 2.5 T 8 -158.3072932 -0.110189E-05 0.182E-03 0.05 5.5 T 9 -158.3072931 0.105052E-06 0.127E-03 0.05 7.8 T 10 -158.3072928 0.226889E-06 0.176E-03 0.05 5.7 T 11 -158.3072931 -0.261489E-06 0.103E-03 0.05 9.7 T 12 -158.3072932 -0.794774E-07 0.517E-04 0.05 19.2 T 13 -158.3072932 -0.225412E-07 0.249E-04 0.05 39.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.044 sec * total energy : -156.1725679 Eh change -0.6112799E-03 Eh gradient norm : 0.0090664 Eh/α predicted -0.4238398E-03 ( -30.66%) displ. norm : 0.4406954 α lambda -0.9693136E-03 maximum displ.: 0.2055718 α in ANC's #17, #18, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -158.3060909 -0.158306E+03 0.109E-01 0.06 0.0 T 2 -158.2824562 0.236347E-01 0.547E-01 0.06 1.0 T 3 -158.3001705 -0.177143E-01 0.258E-01 0.10 1.0 T 4 -158.3062789 -0.610844E-02 0.463E-02 0.05 1.0 T 5 -158.3062593 0.196164E-04 0.254E-02 0.05 1.0 T 6 -158.3062839 -0.245811E-04 0.969E-03 0.05 1.0 T 7 -158.3062715 0.123590E-04 0.106E-02 0.05 1.0 T 8 -158.3062800 -0.851241E-05 0.706E-03 0.05 1.4 T 9 -158.3062849 -0.491346E-05 0.143E-03 0.05 6.9 T 10 -158.3062850 -0.701426E-07 0.118E-03 0.05 8.4 T 11 -158.3062851 -0.631874E-07 0.325E-04 0.05 30.6 T 12 -158.3062851 -0.463226E-08 0.148E-04 0.05 67.1 T SCC iter. ... 0 min, 0.113 sec gradient ... 0 min, 0.046 sec * total energy : -156.1732746 Eh change -0.7067302E-03 Eh gradient norm : 0.0064016 Eh/α predicted -0.5787883E-03 ( -18.10%) displ. norm : 0.4870696 α lambda -0.6533795E-03 maximum displ.: 0.2289013 α in ANC's #17, #13, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -158.3053266 -0.158305E+03 0.915E-02 0.05 0.0 T 2 -158.3052751 0.514560E-04 0.112E-01 0.05 1.0 T 3 -158.3048777 0.397450E-03 0.927E-02 0.06 1.0 T 4 -158.2926982 0.121795E-01 0.353E-01 0.05 1.0 T 5 -158.3053379 -0.126397E-01 0.187E-02 0.06 1.0 T 6 -158.3053530 -0.151554E-04 0.108E-02 0.05 1.0 T 7 -158.3053573 -0.432095E-05 0.316E-03 0.05 3.2 T 8 -158.3053577 -0.308645E-06 0.171E-03 0.05 5.8 T 9 -158.3053573 0.369961E-06 0.203E-03 0.05 4.9 T 10 -158.3053573 -0.346938E-07 0.219E-03 0.05 4.5 T 11 -158.3053577 -0.411116E-06 0.856E-04 0.05 11.6 T 12 -158.3053578 -0.661751E-07 0.163E-04 0.05 61.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.044 sec * total energy : -156.1737628 Eh change -0.4881833E-03 Eh gradient norm : 0.0084927 Eh/α predicted -0.4041940E-03 ( -17.20%) displ. norm : 0.4138478 α lambda -0.4629261E-03 maximum displ.: 0.1962048 α in ANC's #17, #13, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -158.3075344 -0.158308E+03 0.755E-02 0.05 0.0 T 2 -158.3022340 0.530046E-02 0.235E-01 0.10 1.0 T 3 -158.3073114 -0.507737E-02 0.801E-02 0.05 1.0 T 4 -158.3071323 0.179085E-03 0.763E-02 0.05 1.0 T 5 -158.3076072 -0.474913E-03 0.156E-02 0.06 1.0 T 6 -158.3075918 0.153835E-04 0.146E-02 0.06 1.0 T 7 -158.3076109 -0.191200E-04 0.521E-03 0.06 1.9 T 8 -158.3076137 -0.277920E-05 0.195E-03 0.06 5.1 T 9 -158.3076140 -0.248654E-06 0.854E-04 0.06 11.7 T 10 -158.3076140 -0.859688E-08 0.462E-04 0.06 21.5 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.045 sec * total energy : -156.1740947 Eh change -0.3319596E-03 Eh gradient norm : 0.0063071 Eh/α predicted -0.2711178E-03 ( -18.33%) displ. norm : 0.2896427 α lambda -0.2728058E-03 maximum displ.: 0.1301470 α in ANC's #17, #10, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -158.3101910 -0.158310E+03 0.626E-02 0.05 0.0 T 2 -158.3024759 0.771518E-02 0.296E-01 0.12 1.0 T 3 -158.3102841 -0.780819E-02 0.372E-02 0.06 1.0 T 4 -158.3102802 0.382657E-05 0.448E-02 0.06 1.0 T 5 -158.3099045 0.375730E-03 0.590E-02 0.05 1.0 T 6 -158.3102364 -0.331908E-03 0.256E-02 0.06 1.0 T 7 -158.3103104 -0.739873E-04 0.299E-03 0.06 3.3 T 8 -158.3103105 -0.722830E-07 0.162E-03 0.06 6.2 T 9 -158.3103105 -0.526337E-07 0.838E-04 0.06 11.9 T 10 -158.3103105 -0.477542E-08 0.861E-04 0.06 11.6 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.045 sec * total energy : -156.1742885 Eh change -0.1937329E-03 Eh gradient norm : 0.0038447 Eh/α predicted -0.1478466E-03 ( -23.69%) displ. norm : 0.2281934 α lambda -0.1732958E-03 maximum displ.: 0.0944323 α in ANC's #10, #17, #13, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -158.3115473 -0.158312E+03 0.649E-02 0.05 0.0 T 2 -158.2998629 0.116843E-01 0.374E-01 0.15 1.0 T 3 -158.3117398 -0.118769E-01 0.332E-02 0.06 1.0 T 4 -158.3117156 0.242167E-04 0.401E-02 0.06 1.0 T 5 -158.3110007 0.714853E-03 0.820E-02 0.05 1.0 T 6 -158.3117036 -0.702850E-03 0.230E-02 0.06 1.0 T 7 -158.3117611 -0.575265E-04 0.391E-03 0.06 2.5 T 8 -158.3117615 -0.387956E-06 0.141E-03 0.06 7.1 T 9 -158.3117615 -0.269851E-07 0.103E-03 0.06 9.6 T 10 -158.3117615 -0.596614E-08 0.927E-04 0.06 10.7 T 11 -158.3117616 -0.600673E-07 0.116E-04 0.06 85.6 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.046 sec * total energy : -156.1744145 Eh change -0.1259729E-03 Eh gradient norm : 0.0035396 Eh/α predicted -0.9116302E-04 ( -27.63%) displ. norm : 0.2175912 α lambda -0.1301546E-03 maximum displ.: 0.0970240 α in ANC's #10, #9, #17, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -158.3111895 -0.158311E+03 0.761E-02 0.05 0.0 T 2 -158.2950495 0.161400E-01 0.447E-01 0.18 1.0 T 3 -158.3112697 -0.162202E-01 0.620E-02 0.06 1.0 T 4 -158.3113034 -0.336635E-04 0.587E-02 0.05 1.0 T 5 -158.3115033 -0.199924E-03 0.314E-02 0.05 1.0 T 6 -158.3115783 -0.750330E-04 0.934E-03 0.05 1.1 T 7 -158.3115770 0.128883E-05 0.948E-03 0.05 1.1 T 8 -158.3115853 -0.824575E-05 0.461E-03 0.05 2.2 T 9 -158.3115875 -0.219473E-05 0.626E-04 0.05 15.9 T 10 -158.3115874 0.359823E-07 0.844E-04 0.05 11.8 T 11 -158.3115875 -0.544502E-07 0.916E-05 0.05 108.6 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.045 sec * total energy : -156.1745095 Eh change -0.9507861E-04 Eh gradient norm : 0.0033298 Eh/α predicted -0.6816702E-04 ( -28.30%) displ. norm : 0.2071682 α lambda -0.9643927E-04 maximum displ.: 0.0947772 α in ANC's #9, #10, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -158.3105006 -0.158311E+03 0.791E-02 0.04 0.0 T 2 -158.2924032 0.180974E-01 0.474E-01 0.20 1.0 T 3 -158.3102793 -0.178761E-01 0.851E-02 0.06 1.0 T 4 -158.3103076 -0.283186E-04 0.810E-02 0.04 1.0 T 5 -158.3109142 -0.606510E-03 0.319E-02 0.06 1.0 T 6 -158.3109682 -0.540207E-04 0.162E-02 0.05 1.0 T 7 -158.3109824 -0.142254E-04 0.117E-02 0.05 1.0 T 8 -158.3109965 -0.141447E-04 0.229E-03 0.05 4.3 T 9 -158.3109970 -0.421755E-06 0.778E-04 0.05 12.8 T 10 -158.3109970 -0.122180E-07 0.607E-04 0.05 16.4 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.046 sec * total energy : -156.1745810 Eh change -0.7149684E-04 Eh gradient norm : 0.0025415 Eh/α predicted -0.5028961E-04 ( -29.66%) displ. norm : 0.1806520 α lambda -0.7157066E-04 maximum displ.: 0.0901363 α in ANC's #9, #10, #2, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -158.3102490 -0.158310E+03 0.641E-02 0.04 0.0 T 2 -158.2937432 0.165059E-01 0.441E-01 0.17 1.0 T 3 -158.3101441 -0.164009E-01 0.671E-02 0.06 1.0 T 4 -158.3102984 -0.154327E-03 0.539E-02 0.04 1.0 T 5 -158.3105966 -0.298190E-03 0.120E-02 0.05 1.0 T 6 -158.3105955 0.110148E-05 0.527E-03 0.05 1.9 T 7 -158.3105855 0.100167E-04 0.106E-02 0.05 1.0 T 8 -158.3105981 -0.125936E-04 0.579E-04 0.05 17.2 T 9 -158.3105981 0.182865E-08 0.415E-04 0.05 24.0 T 10 -158.3105980 0.162661E-07 0.523E-04 0.05 19.0 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.046 sec * total energy : -156.1746374 Eh change -0.5633493E-04 Eh gradient norm : 0.0019614 Eh/α predicted -0.3695797E-04 ( -34.40%) displ. norm : 0.2883984 α lambda -0.6940330E-04 maximum displ.: 0.1476776 α in ANC's #9, #10, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -158.3098287 -0.158310E+03 0.881E-02 0.04 0.0 T 2 -158.2891433 0.206855E-01 0.504E-01 0.22 1.0 T 3 -158.3088945 -0.197513E-01 0.122E-01 0.07 1.0 T 4 -158.3093976 -0.503072E-03 0.995E-02 0.04 1.0 T 5 -158.3103907 -0.993118E-03 0.371E-02 0.05 1.0 T 6 -158.3104883 -0.976021E-04 0.458E-03 0.05 2.2 T 7 -158.3104734 0.149442E-04 0.121E-02 0.05 1.0 T 8 -158.3104891 -0.157644E-04 0.937E-04 0.05 10.6 T 9 -158.3104891 -0.487805E-08 0.558E-04 0.05 17.8 T 10 -158.3104891 0.662895E-07 0.824E-04 0.05 12.1 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.045 sec * total energy : -156.1747087 Eh change -0.7131469E-04 Eh gradient norm : 0.0028669 Eh/α predicted -0.3598885E-04 ( -49.54%) displ. norm : 0.1349396 α lambda -0.4036928E-04 maximum displ.: 0.0687452 α in ANC's #9, #2, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -158.3107949 -0.158311E+03 0.238E-02 0.05 0.0 T 2 -158.3076810 0.311390E-02 0.182E-01 0.08 1.0 T 3 -158.3108204 -0.313944E-02 0.139E-02 0.05 1.0 T 4 -158.3108200 0.415994E-06 0.130E-02 0.05 1.0 T 5 -158.3107925 0.275078E-04 0.158E-02 0.05 1.0 T 6 -158.3108180 -0.254969E-04 0.522E-03 0.05 1.9 T 7 -158.3108212 -0.318190E-05 0.116E-03 0.05 8.6 T 8 -158.3108213 -0.130219E-06 0.409E-04 0.05 24.3 T 9 -158.3108213 0.179143E-07 0.452E-04 0.05 22.0 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.045 sec * total energy : -156.1747431 Eh change -0.3444802E-04 Eh gradient norm : 0.0023799 Eh/α predicted -0.2055449E-04 ( -40.33%) displ. norm : 0.2396038 α lambda -0.6383051E-04 maximum displ.: 0.1202691 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -158.3114408 -0.158311E+03 0.375E-02 0.05 0.0 T 2 -158.3068723 0.456845E-02 0.222E-01 0.09 1.0 T 3 -158.3114616 -0.458926E-02 0.281E-02 0.05 1.0 T 4 -158.3114791 -0.175541E-04 0.235E-02 0.05 1.0 T 5 -158.3113861 0.930585E-04 0.290E-02 0.05 1.0 T 6 -158.3114742 -0.880883E-04 0.910E-03 0.05 1.1 T 7 -158.3114841 -0.990579E-05 0.142E-03 0.05 7.0 T 8 -158.3114841 -0.739733E-07 0.874E-04 0.05 11.4 T 9 -158.3114841 0.144298E-07 0.761E-04 0.05 13.1 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.045 sec * total energy : -156.1747878 Eh change -0.4464471E-04 Eh gradient norm : 0.0013667 Eh/α predicted -0.3375205E-04 ( -24.40%) displ. norm : 0.2640533 α lambda -0.2830540E-04 maximum displ.: 0.1295506 α in ANC's #9, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -158.3115211 -0.158312E+03 0.365E-02 0.05 0.0 T 2 -158.3100675 0.145365E-02 0.129E-01 0.07 1.0 T 3 -158.3112396 -0.117211E-02 0.590E-02 0.05 1.0 T 4 -158.3114643 -0.224670E-03 0.345E-02 0.05 1.0 T 5 -158.3114399 0.243535E-04 0.285E-02 0.05 1.0 T 6 -158.3115300 -0.901343E-04 0.647E-03 0.05 1.5 T 7 -158.3115350 -0.494165E-05 0.100E-03 0.05 9.9 T 8 -158.3115349 0.120383E-06 0.111E-03 0.05 8.9 T 9 -158.3115349 0.400263E-09 0.108E-03 0.05 9.2 T 10 -158.3115350 -0.129467E-06 0.225E-04 0.05 44.2 T 11 -158.3115350 -0.308205E-08 0.122E-04 0.05 81.3 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.044 sec * total energy : -156.1748141 Eh change -0.2634657E-04 Eh gradient norm : 0.0015761 Eh/α predicted -0.1459580E-04 ( -44.60%) displ. norm : 0.1335695 α lambda -0.1751896E-04 maximum displ.: 0.0664017 α in ANC's #2, #7, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -158.3121273 -0.158312E+03 0.206E-02 0.05 0.0 T 2 -158.3114298 0.697417E-03 0.904E-02 0.06 1.0 T 3 -158.3120356 -0.605778E-03 0.328E-02 0.05 1.0 T 4 -158.3120861 -0.504962E-04 0.231E-02 0.05 1.0 T 5 -158.3120880 -0.184659E-05 0.198E-02 0.05 1.0 T 6 -158.3121329 -0.448987E-04 0.184E-03 0.05 5.4 T 7 -158.3121331 -0.224156E-06 0.937E-04 0.05 10.6 T 8 -158.3121331 -0.488918E-07 0.375E-04 0.05 26.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.045 sec * total energy : -156.1748355 Eh change -0.2139722E-04 Eh gradient norm : 0.0015009 Eh/α predicted -0.8833048E-05 ( -58.72%) displ. norm : 0.2601252 α lambda -0.3775640E-04 maximum displ.: 0.1289708 α in ANC's #2, #7, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -158.3115236 -0.158312E+03 0.437E-02 0.05 0.0 T 2 -158.3095430 0.198052E-02 0.155E-01 0.07 1.0 T 3 -158.3109952 -0.145218E-02 0.779E-02 0.04 1.0 T 4 -158.3113363 -0.341092E-03 0.499E-02 0.06 1.0 T 5 -158.3113298 0.652644E-05 0.431E-02 0.05 1.0 T 6 -158.3115409 -0.211119E-03 0.454E-03 0.05 2.2 T 7 -158.3115420 -0.107136E-05 0.308E-03 0.05 3.2 T 8 -158.3115427 -0.681695E-06 0.132E-03 0.05 7.5 T 9 -158.3115428 -0.186243E-06 0.582E-04 0.05 17.1 T 10 -158.3115429 -0.248396E-07 0.261E-04 0.05 38.1 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.046 sec * total energy : -156.1748721 Eh change -0.3656056E-04 Eh gradient norm : 0.0018124 Eh/α predicted -0.1944967E-04 ( -46.80%) displ. norm : 0.2572124 α lambda 0.8156117E-05 maximum displ.: 0.1274714 α in ANC's #2, #7, #9, ... * RMSD in coord.: 0.3925526 α energy gain -0.2406248E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0018375179439265E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010153 0.010229 0.010277 0.010378 0.010492 0.010569 0.010868 0.010957 0.011027 0.011419 0.011491 Highest eigenvalues 2.171239 2.183874 2.228564 2.232082 2.258570 2.426651 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -158.3103773 -0.158310E+03 0.431E-02 0.05 0.0 T 2 -158.3085160 0.186137E-02 0.150E-01 0.07 1.0 T 3 -158.3098287 -0.131276E-02 0.792E-02 0.04 1.0 T 4 -158.3102082 -0.379491E-03 0.482E-02 0.06 1.0 T 5 -158.3102091 -0.877758E-06 0.404E-02 0.05 1.0 T 6 -158.3103935 -0.184436E-03 0.441E-03 0.05 2.3 T 7 -158.3103945 -0.989116E-06 0.298E-03 0.05 3.3 T 8 -158.3103951 -0.633070E-06 0.132E-03 0.05 7.5 T 9 -158.3103953 -0.197360E-06 0.459E-04 0.05 21.7 T 10 -158.3103954 -0.113319E-07 0.196E-04 0.05 50.7 T SCC iter. ... 0 min, 0.093 sec gradient ... 0 min, 0.045 sec * total energy : -156.1748668 Eh change 0.5237800E-05 Eh gradient norm : 0.0034735 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0326210 α lambda -0.4277055E-04 maximum displ.: 0.0107397 α in ANC's #61, #8, #24, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -158.3116098 -0.158312E+03 0.147E-02 0.05 0.0 T 2 -158.3107188 0.891022E-03 0.943E-02 0.06 1.0 T 3 -158.3115979 -0.879075E-03 0.184E-02 0.05 1.0 T 4 -158.3115831 0.148151E-04 0.189E-02 0.05 1.0 T 5 -158.3116154 -0.323292E-04 0.389E-03 0.05 2.6 T 6 -158.3116164 -0.103180E-05 0.129E-03 0.05 7.7 T 7 -158.3116164 0.245493E-07 0.113E-03 0.05 8.8 T 8 -158.3116165 -0.131654E-06 0.344E-04 0.05 28.9 T 9 -158.3116165 -0.113259E-07 0.144E-04 0.05 69.3 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.045 sec * total energy : -156.1748944 Eh change -0.2755402E-04 Eh gradient norm : 0.0016251 Eh/α predicted -0.2141620E-04 ( -22.28%) displ. norm : 0.0483060 α lambda 0.5845210E-05 maximum displ.: 0.0159888 α in ANC's #61, #8, #24, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -158.3133142 -0.158313E+03 0.219E-02 0.05 0.0 T 2 -158.3114260 0.188819E-02 0.137E-01 0.07 1.0 T 3 -158.3132868 -0.186079E-02 0.275E-02 0.05 1.0 T 4 -158.3132606 0.261965E-04 0.273E-02 0.05 1.0 T 5 -158.3133258 -0.652064E-04 0.642E-03 0.05 1.5 T 6 -158.3133291 -0.329173E-05 0.177E-03 0.05 5.6 T 7 -158.3133290 0.139154E-06 0.175E-03 0.05 5.7 T 8 -158.3133293 -0.316299E-06 0.505E-04 0.05 19.7 T 9 -158.3133293 -0.239654E-07 0.212E-04 0.05 46.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.045 sec * total energy : -156.1748787 Eh change 0.1573023E-04 Eh gradient norm : 0.0036600 Eh/α predicted 0.2924426E-05 ( -81.41%) displ. norm : 0.0276933 α lambda -0.4873699E-04 maximum displ.: 0.0083600 α in ANC's #61, #8, #42, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -158.3129420 -0.158313E+03 0.170E-02 0.05 0.0 T 2 -158.3123826 0.559400E-03 0.773E-02 0.04 1.0 T 3 -158.3127895 -0.406909E-03 0.430E-02 0.05 1.0 T 4 -158.3129444 -0.154941E-03 0.868E-03 0.05 1.1 T 5 -158.3129448 -0.393556E-06 0.500E-03 0.05 2.0 T 6 -158.3129462 -0.142392E-05 0.109E-03 0.05 9.1 T 7 -158.3129461 0.113288E-06 0.124E-03 0.05 8.0 T 8 -158.3129462 -0.956102E-07 0.637E-04 0.05 15.6 T 9 -158.3129463 -0.421410E-07 0.155E-04 0.05 64.0 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.045 sec * total energy : -156.1749013 Eh change -0.2266730E-04 Eh gradient norm : 0.0025311 Eh/α predicted -0.2438953E-04 ( 7.60%) displ. norm : 0.0383109 α lambda -0.5154230E-04 maximum displ.: 0.0189229 α in ANC's #61, #8, #42, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -158.3115059 -0.158312E+03 0.214E-02 0.05 0.0 T 2 -158.3101735 0.133236E-02 0.116E-01 0.04 1.0 T 3 -158.3114466 -0.127314E-02 0.313E-02 0.05 1.0 T 4 -158.3114834 -0.367421E-04 0.218E-02 0.05 1.0 T 5 -158.3115142 -0.308589E-04 0.266E-03 0.05 3.7 T 6 -158.3115137 0.510295E-06 0.296E-03 0.05 3.4 T 7 -158.3115145 -0.756881E-06 0.129E-03 0.05 7.7 T 8 -158.3115145 -0.320912E-07 0.115E-03 0.05 8.6 T 9 -158.3115147 -0.145859E-06 0.203E-04 0.05 49.1 T 10 -158.3115147 -0.230736E-08 0.578E-05 0.05 172.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.045 sec * total energy : -156.1749084 Eh change -0.7030106E-05 Eh gradient norm : 0.0019564 Eh/α predicted -0.2582017E-04 ( 267.28%) displ. norm : 0.0290902 α lambda -0.2175287E-04 maximum displ.: 0.0132647 α in ANC's #61, #8, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -158.3120302 -0.158312E+03 0.183E-02 0.05 0.0 T 2 -158.3098877 0.214254E-02 0.148E-01 0.07 1.0 T 3 -158.3120457 -0.215798E-02 0.101E-02 0.05 1.0 T 4 -158.3119702 0.754811E-04 0.277E-02 0.05 1.0 T 5 -158.3120422 -0.719931E-04 0.694E-03 0.05 1.4 T 6 -158.3120458 -0.364594E-05 0.338E-03 0.05 2.9 T 7 -158.3120469 -0.111863E-05 0.110E-03 0.05 9.1 T 8 -158.3120470 -0.109932E-06 0.300E-04 0.05 33.2 T 9 -158.3120470 -0.412655E-08 0.181E-04 0.05 55.0 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.045 sec * total energy : -156.1749217 Eh change -0.1337398E-04 Eh gradient norm : 0.0007966 Eh/α predicted -0.1089474E-04 ( -18.54%) displ. norm : 0.0382388 α lambda -0.5555674E-05 maximum displ.: 0.0186649 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -158.3119215 -0.158312E+03 0.695E-03 0.05 0.0 T 2 -158.3118903 0.312394E-04 0.184E-02 0.05 1.0 T 3 -158.3118990 -0.866454E-05 0.163E-02 0.05 1.0 T 4 -158.3119214 -0.224202E-04 0.535E-03 0.05 1.9 T 5 -158.3119192 0.217465E-05 0.486E-03 0.05 2.0 T 6 -158.3119218 -0.258948E-05 0.542E-04 0.05 18.4 T 7 -158.3119218 -0.109134E-07 0.448E-04 0.05 22.2 T 8 -158.3119218 -0.119273E-07 0.330E-04 0.05 30.1 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.046 sec * total energy : -156.1749290 Eh change -0.7264502E-05 Eh gradient norm : 0.0004178 Eh/α predicted -0.2782886E-05 ( -61.69%) displ. norm : 0.1292114 α lambda -0.1397609E-04 maximum displ.: 0.0602057 α in ANC's #8, #2, #6, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -158.3118534 -0.158312E+03 0.217E-02 0.05 0.0 T 2 -158.3117864 0.670174E-04 0.310E-02 0.05 1.0 T 3 -158.3111930 0.593438E-03 0.840E-02 0.04 1.0 T 4 -158.3118510 -0.658033E-03 0.165E-02 0.05 1.0 T 5 -158.3118271 0.239388E-04 0.156E-02 0.05 1.0 T 6 -158.3118544 -0.272635E-04 0.176E-03 0.05 5.6 T 7 -158.3118546 -0.253787E-06 0.889E-04 0.05 11.2 T 8 -158.3118546 -0.274665E-07 0.797E-04 0.05 12.5 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.046 sec * total energy : -156.1749449 Eh change -0.1588853E-04 Eh gradient norm : 0.0005854 Eh/α predicted -0.7045998E-05 ( -55.65%) displ. norm : 0.1524180 α lambda -0.1102922E-04 maximum displ.: 0.0718184 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -158.3118173 -0.158312E+03 0.249E-02 0.05 0.0 T 2 -158.3116728 0.144471E-03 0.444E-02 0.05 1.0 T 3 -158.3111340 0.538814E-03 0.855E-02 0.04 1.0 T 4 -158.3118035 -0.669428E-03 0.204E-02 0.05 1.0 T 5 -158.3117599 0.436008E-04 0.223E-02 0.05 1.0 T 6 -158.3118188 -0.589806E-04 0.183E-03 0.05 5.4 T 7 -158.3118192 -0.316316E-06 0.667E-04 0.05 14.9 T 8 -158.3118192 -0.194639E-07 0.317E-04 0.05 31.4 T SCC iter. ... 0 min, 0.076 sec gradient ... 0 min, 0.045 sec * total energy : -156.1749576 Eh change -0.1266999E-04 Eh gradient norm : 0.0007699 Eh/α predicted -0.5576748E-05 ( -55.98%) displ. norm : 0.1452674 α lambda -0.8754361E-05 maximum displ.: 0.0721325 α in ANC's #2, #8, #6, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -158.3119340 -0.158312E+03 0.236E-02 0.05 0.0 T 2 -158.3117310 0.203007E-03 0.515E-02 0.06 1.0 T 3 -158.3114152 0.315789E-03 0.745E-02 0.04 1.0 T 4 -158.3119192 -0.504042E-03 0.191E-02 0.05 1.0 T 5 -158.3118829 0.363134E-04 0.211E-02 0.05 1.0 T 6 -158.3119359 -0.529959E-04 0.158E-03 0.05 6.3 T 7 -158.3119360 -0.107475E-06 0.112E-03 0.05 8.9 T 8 -158.3119361 -0.884331E-07 0.489E-04 0.05 20.4 T 9 -158.3119361 -0.182743E-07 0.360E-04 0.05 27.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.045 sec * total energy : -156.1749677 Eh change -0.1018195E-04 Eh gradient norm : 0.0006781 Eh/α predicted -0.4426453E-05 ( -56.53%) displ. norm : 0.1211877 α lambda -0.7102548E-05 maximum displ.: 0.0643606 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -158.3120483 -0.158312E+03 0.202E-02 0.05 0.0 T 2 -158.3107316 0.131676E-02 0.116E-01 0.04 1.0 T 3 -158.3120490 -0.131746E-02 0.186E-02 0.05 1.0 T 4 -158.3120553 -0.627098E-05 0.124E-02 0.05 1.0 T 5 -158.3120531 0.219377E-05 0.671E-03 0.05 1.5 T 6 -158.3120565 -0.340940E-05 0.239E-03 0.05 4.2 T 7 -158.3120569 -0.386115E-06 0.665E-04 0.05 15.0 T 8 -158.3120569 0.664893E-07 0.910E-04 0.05 10.9 T SCC iter. ... 0 min, 0.074 sec gradient ... 0 min, 0.045 sec * total energy : -156.1749757 Eh change -0.8010475E-05 Eh gradient norm : 0.0004099 Eh/α predicted -0.3575511E-05 ( -55.36%) displ. norm : 0.0917447 α lambda -0.5244988E-05 maximum displ.: 0.0522111 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -158.3121752 -0.158312E+03 0.143E-02 0.05 0.0 T 2 -158.3117619 0.413235E-03 0.654E-02 0.05 1.0 T 3 -158.3121473 -0.385401E-03 0.224E-02 0.05 1.0 T 4 -158.3121780 -0.306301E-04 0.771E-03 0.05 1.3 T 5 -158.3121749 0.306787E-05 0.612E-03 0.05 1.6 T 6 -158.3121775 -0.262056E-05 0.258E-03 0.05 3.9 T 7 -158.3121781 -0.601371E-06 0.505E-04 0.05 19.7 T 8 -158.3121781 0.368270E-07 0.691E-04 0.05 14.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.045 sec * total energy : -156.1749816 Eh change -0.5877436E-05 Eh gradient norm : 0.0003718 Eh/α predicted -0.2635218E-05 ( -55.16%) displ. norm : 0.0766110 α lambda -0.4279988E-05 maximum displ.: 0.0451678 α in ANC's #2, #6, #5, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -158.3121504 -0.158312E+03 0.113E-02 0.05 0.0 T 2 -158.3117444 0.405959E-03 0.650E-02 0.05 1.0 T 3 -158.3121268 -0.382421E-03 0.197E-02 0.05 1.0 T 4 -158.3121529 -0.260534E-04 0.524E-03 0.05 1.9 T 5 -158.3121531 -0.197938E-06 0.257E-03 0.05 3.9 T 6 -158.3121521 0.961986E-06 0.321E-03 0.05 3.1 T 7 -158.3121532 -0.108544E-05 0.367E-04 0.05 27.1 T 8 -158.3121532 0.357354E-07 0.583E-04 0.05 17.1 T 9 -158.3121532 -0.338379E-07 0.209E-04 0.05 47.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.046 sec * total energy : -156.1749866 Eh change -0.4943230E-05 Eh gradient norm : 0.0004206 Eh/α predicted -0.2146459E-05 ( -56.58%) displ. norm : 0.0832095 α lambda -0.4490813E-05 maximum displ.: 0.0484352 α in ANC's #2, #6, #1, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 33 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0241770 Eh -15.1713 kcal/mol total RMSD : 0.4034251 a0 0.2135 Å total power (kW/mol): -1.9235347 (step) -12.0280 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.277 sec optimizer setup ... 0 min, 0.001 sec ( 0.013%) model hessian ... 0 min, 0.157 sec ( 2.967%) ANC generation ... 0 min, 0.015 sec ( 0.280%) coordinate transformation ... 0 min, 0.002 sec ( 0.045%) single point calculation ... 0 min, 5.080 sec ( 96.262%) optimization log ... 0 min, 0.012 sec ( 0.223%) hessian update ... 0 min, 0.002 sec ( 0.039%) rational function ... 0 min, 0.006 sec ( 0.121%) ================ final structure: ================ 101 xtb: 6.5.1 (b24c23e) N -3.00097871565759 -0.16861380749567 4.90586180362648 Mo -3.67985426093141 1.62392870562531 4.94532036805940 N -4.96610269617280 1.80812758015678 6.35690499846646 C -4.46872518630883 1.91922259174282 7.72014683176605 C -3.09635250990998 1.25717649856229 7.80993329676448 N -2.30342611701113 1.61477627751998 6.62597124318395 C -1.26723941050251 0.60472287176763 6.37872835227795 C -1.91872014528551 -0.62514458597693 5.75407993872955 C -1.68472439586021 2.93997725305283 6.75787386178366 C -1.54520867332282 3.50894257276435 5.34031567328305 N -2.85174610845045 3.37585037265934 4.71359113285276 H -1.16424740473059 -1.19408979874687 5.19542398693965 H -2.31679158689601 -1.30417217670546 6.52815114791923 H -0.54743154858490 1.02298903368929 5.66878016152824 H -0.73397765404329 0.34679746830008 7.30281264431214 H -1.21290473795324 4.55215298059851 5.38712688917608 H -0.79436293375249 2.94830132440079 4.76564523360567 H -2.35741236634205 3.59107211411907 7.32374638652625 H -0.72175189981859 2.88901775709590 7.28088635405329 H -5.15099436061736 1.41924868025039 8.42066389065088 H -4.40765900089114 2.97598376607587 8.01959256901598 H -3.24143696332659 0.17266588184085 7.80808281932966 H -2.57913828256683 1.53998314860122 8.73545479821936 C -3.66447487437810 -1.26987141769770 4.24255591745510 C -2.83242970671166 -1.88836002618519 3.09687935794874 C -2.04511583318277 -0.87119870609100 2.27605736109226 O -2.92370718501030 0.03312117095620 1.60639670168552 C -2.41398850843224 0.73038127780187 0.56634022726371 C -1.07523484470591 0.75693889439640 0.18890100647887 C -0.69861031718104 1.46690827011324 -0.95124967432046 N -1.52636380124409 2.12976138475955 -1.72168684014199 C -2.82238149899347 2.15581354669467 -1.37762197955798 C -3.73706480268537 2.87276271492385 -2.18082681433668 C -5.06947898682493 2.93089178080308 -1.81356315842424 C -5.49532096836140 2.29528888652234 -0.66132119887878 N -4.64179493506918 1.58748055570404 0.08836916476140 C -3.31786219019200 1.48642962554828 -0.22245071681215 C -3.51400309182602 4.66137126240693 4.59608315188209 C -4.84255696042406 4.62481685100307 3.83934405766897 C -4.62508050586293 4.50503988739911 2.32740245842452 O -5.82702258799002 4.24737585559806 1.61629557011416 C -6.67287658258468 5.25798953572459 1.34067259480338 C -6.48754581294687 6.58645506799138 1.66281965901324 C -7.43817683132650 7.53352213581769 1.25694991527272 N -8.51570043339380 7.26199457866354 0.57632439039365 C -8.74030356862607 5.97341343628825 0.24963296830624 C -9.89487270859315 5.63987134010413 -0.49059679708897 C -10.12214140303419 4.33015171510964 -0.81253609986427 C -9.19339438943330 3.36575064069600 -0.39196605091651 N -8.10911585941946 3.63807080773224 0.28575198114324 C -7.85999774612458 4.92049273745475 0.61449678788522 C -6.40369552945214 1.92686803084325 6.29258253074358 C -6.91432890672174 3.26347907508917 6.86681248350520 C -8.29807815945887 3.63548045310180 6.34059858429766 O -8.13973430535731 4.52437995618765 5.22673324188414 C -9.09960734445798 4.59115104853536 4.28033885632550 C -9.45047602649989 5.84207937382418 3.80993108076494 C -10.43314344934948 5.96519577364022 2.82276318654953 N -11.05175504260016 4.95416261478269 2.27492855322539 C -10.70442359638256 3.71493637165532 2.67279035987736 C -11.32720583095244 2.60082740969221 2.06845169816531 C -10.95267323916241 1.34035578152845 2.44548113300342 C -9.96323534520851 1.20157739739277 3.43313282766495 N -9.38612749128195 2.20684269797313 4.03261299238807 C -9.73030055197977 3.46159623406919 3.67780983023531 H -3.89538401521205 -2.06887549076535 4.96528300553840 H -4.61291744444338 -0.91031044692167 3.83179618558721 H -2.10744136236157 -2.59588003440784 3.50197996462894 H -3.50738872422185 -2.43617758587108 2.43932488199922 H -1.45283313532106 -1.41886477338900 1.53404422868721 H -1.37202636931668 -0.29005374466867 2.92121912500030 H -0.31621820231655 0.23994337605884 0.74944529548581 H 0.33878117082432 1.48635347989826 -1.25613331730504 H -3.36214978841779 3.36896274476716 -3.06028857781185 H -5.78076102218844 3.47885463368353 -2.40902737477727 H -6.50800475511087 2.38067177549844 -0.29306623937090 H -2.84662766561134 5.37211813271567 4.08232791503857 H -3.70476060988023 5.06315054851957 5.60617258522008 H -5.39864884491347 5.53774517409536 4.05813714949110 H -5.44923264976687 3.78028313933509 4.17844017745494 H -3.99119839104027 3.63477945561475 2.12006212189366 H -4.12916592206915 5.39818449930306 1.92911351556048 H -5.62667126424736 6.92791236162517 2.21204443371408 H -7.29251273631383 8.57680768551468 1.50596171913557 H -10.56785496558522 6.43246522583300 -0.77699551264446 H -10.99160174150335 4.03266438479974 -1.37613135790341 H -9.34286505320158 2.31952226057544 -0.62807670359267 H -6.88504447242545 1.10333719767957 6.84476812812690 H -6.70937059089126 1.85390635096458 5.24357434992396 H -6.22741613837796 4.06363566110100 6.58154769986757 H -6.95353186404703 3.20960100815150 7.95428564196272 H -8.86300970051844 4.18529775525930 7.10491232097566 H -8.85930015421348 2.74744857049536 6.04650176493091 H -8.97939064796921 6.71840101332102 4.22553160790129 H -10.73235711399780 6.94504137772689 2.47513956086879 H -12.08352542646195 2.78223279727348 1.32066430908291 H -11.40190954189271 0.46425217438589 2.00520501662416 H -9.63659757771644 0.22086815653920 3.75414294915903 N -4.81714808475200 1.47074638936334 3.54000575638959 N -5.50248807976498 1.25210095228398 2.64803560715673 H -4.98486140233215 1.23945425518871 1.01689738402521 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9172 N1-C8=1.4489 N1-C24=1.4467 Mo2-N1=1.9172 Mo2-N3=1.9186 Mo2-N6=2.1724 Mo2-N11=1.9516 Mo2-N99=1.8143 N3-Mo2=1.9186 N3-C4=1.4554 N3-C52=1.4439 C4-N3=1.4554 C4-C5=1.5264 C4-H20=1.0983 C4-H21=1.1001 C5-C4=1.5264 C5-N6=1.4691 C5-H22=1.0942 C5-H23=1.0973 N6-Mo2=2.1724 N6-C5=1.4691 N6-C7=1.4680 N6-C9=1.4685 C7-N6=1.4680 C7-C8=1.5255 C7-H14=1.0941 C7-H15=1.0976 C8-N1=1.4489 C8-C7=1.5255 C8-H12=1.0977 C8-H13=1.1040 C9-N6=1.4685 C9-C10=1.5338 C9-H18=1.0939 C9-H19=1.0970 C10-C9=1.5338 C10-N11=1.4552 C10-H16=1.0959 C10-H17=1.0992 N11-Mo2=1.9516 N11-C10=1.4552 N11-C38=1.4508 H12-C8=1.0977 H13-C8=1.1040 H14-C7=1.0941 H15-C7=1.0976 H16-C10=1.0959 H17-C10=1.0992 H18-C9=1.0939 H19-C9=1.0970 H20-C4=1.0983 H21-C4=1.1001 H22-C5=1.0942 H23-C5=1.0973 C24-N1=1.4467 C24-C25=1.5451 C24-H66=1.1018 C24-H67=1.0943 C25-C24=1.5451 C25-C26=1.5259 C25-H68=1.0910 C25-H69=1.0900 C26-C25=1.5259 C26-O27=1.4276 C26-H70=1.0960 C26-H71=1.0986 O27-C26=1.4276 O27-C28=1.3519 C28-O27=1.3519 C28-C29=1.3912 C28-C37=1.4180 C29-C28=1.3912 C29-C30=1.3949 C29-H72=1.0759 C30-C29=1.3949 C30-N31=1.3108 C30-H73=1.0814 N31-C30=1.3108 N31-C32=1.3412 C32-N31=1.3412 C32-C33=1.4127 C32-C37=1.4241 C33-C32=1.4127 C33-C34=1.3833 C33-H74=1.0771 C34-C33=1.3833 C34-C35=1.3831 C34-H75=1.0774 C35-C34=1.3831 C35-N36=1.3385 C35-H76=1.0809 N36-C35=1.3385 N36-C37=1.3637 N36-H101=1.0493 C37-C28=1.4180 C37-C32=1.4241 C37-N36=1.3637 C38-N11=1.4508 C38-C39=1.5294 C38-H77=1.1020 C38-H78=1.1037 C39-C38=1.5294 C39-C40=1.5322 C39-H79=1.0911 C39-H80=1.0937 C40-C39=1.5322 C40-O41=1.4201 C40-H81=1.0964 C40-H82=1.0965 O41-C40=1.4201 O41-C42=1.3464 C42-O41=1.3464 C42-C43=1.3795 C42-C51=1.4320 C43-C42=1.3795 C43-C44=1.4019 C43-H83=1.0767 C44-C43=1.4019 C44-N45=1.3031 C44-H84=1.0824 N45-C44=1.3031 N45-C46=1.3482 C46-N45=1.3482 C46-C47=1.4115 C46-C51=1.4201 C47-C46=1.4115 C47-C48=1.3677 C47-H85=1.0785 C48-C47=1.3677 C48-C49=1.4034 C48-H86=1.0780 C49-C48=1.4034 C49-N50=1.3073 C49-H87=1.0829 N50-C49=1.3073 N50-C51=1.3471 C51-C42=1.4320 C51-C46=1.4201 C51-N50=1.3471 C52-N3=1.4439 C52-C53=1.5418 C52-H88=1.1022 C52-H89=1.0951 C53-C52=1.5418 C53-C54=1.5264 C53-H90=1.0925 C53-H91=1.0895 C54-C53=1.5264 C54-O55=1.4338 C54-H92=1.0980 C54-H93=1.0909 O55-C54=1.4338 O55-C56=1.3496 C56-O55=1.3496 C56-C57=1.3817 C56-C65=1.4271 C57-C56=1.3817 C57-C58=1.3983 C57-H94=1.0782 C58-C57=1.3983 C58-N59=1.3058 C58-H95=1.0819 N59-C58=1.3058 N59-C60=1.3471 C60-N59=1.3471 C60-C61=1.4122 C60-C65=1.4224 C61-C60=1.4122 C61-C62=1.3679 C61-H96=1.0789 C62-C61=1.3679 C62-C63=1.4049 C62-H97=1.0785 C63-C62=1.4049 C63-N64=1.3050 C63-H98=1.0824 N64-C63=1.3050 N64-C65=1.3486 C65-C56=1.4271 C65-C60=1.4224 C65-N64=1.3486 H66-C24=1.1018 H67-C24=1.0943 H68-C25=1.0910 H69-C25=1.0900 H70-C26=1.0960 H71-C26=1.0986 H72-C29=1.0759 H73-C30=1.0814 H74-C33=1.0771 H75-C34=1.0774 H76-C35=1.0809 H77-C38=1.1020 H78-C38=1.1037 H79-C39=1.0911 H80-C39=1.0937 H81-C40=1.0964 H82-C40=1.0965 H83-C43=1.0767 H84-C44=1.0824 H85-C47=1.0785 H86-C48=1.0780 H87-C49=1.0829 H88-C52=1.1022 H89-C52=1.0951 H90-C53=1.0925 H91-C53=1.0895 H92-C54=1.0980 H93-C54=1.0909 H94-C57=1.0782 H95-C58=1.0819 H96-C61=1.0789 H97-C62=1.0785 H98-C63=1.0824 N99-Mo2=1.8143 N99-N100=1.1459 N100-N99=1.1459 H101-N36=1.0493 C H Rav=1.0908 sigma=0.0087 Rmin=1.0759 Rmax=1.1040 45 C C Rav=1.4408 sigma=0.0618 Rmin=1.3677 Rmax=1.5451 30 N H Rav=1.0493 sigma=0.0000 Rmin=1.0493 Rmax=1.0493 1 N C Rav=1.3844 sigma=0.0646 Rmin=1.3031 Rmax=1.4691 21 N N Rav=1.1459 sigma=0.0000 Rmin=1.1459 Rmax=1.1459 1 O C Rav=1.3883 sigma=0.0392 Rmin=1.3464 Rmax=1.4338 6 Mo N Rav=1.9548 sigma=0.1182 Rmin=1.8143 Rmax=2.1724 5 selected bond angles (degree) -------------------- C8-N1-Mo2=123.17 C24-N1-Mo2=123.97 C24-N1-C8=111.79 N3-Mo2-N1=110.02 N6-Mo2-N1= 77.74 N6-Mo2-N3= 81.72 N11-Mo2-N1=133.36 N11-Mo2-N3=106.60 N11-Mo2-N6= 80.03 N99-Mo2-N1= 97.30 N99-Mo2-N3= 99.08 N99-Mo2-N6=174.90 N99-Mo2-N11=104.47 C4-N3-Mo2=117.86 C52-N3-Mo2=129.99 C52-N3-C4=112.07 C5-C4-N3=109.22 H20-C4-N3=110.51 H20-C4-C5=108.88 H21-C4-N3=110.32 H21-C4-C5=110.53 H21-C4-H20=107.35 N6-C5-C4=109.41 H22-C5-C4=108.09 H22-C5-N6=108.15 H23-C5-C4=111.20 H23-C5-N6=111.26 H23-C5-H22=108.63 C5-N6-Mo2=106.41 C7-N6-Mo2=108.65 C7-N6-C5=110.44 C9-N6-Mo2=109.43 C9-N6-C5=112.00 C9-N6-C7=109.80 C8-C7-N6=108.80 H14-C7-N6=108.10 H14-C7-C8=108.87 H15-C7-N6=111.27 H15-C7-C8=111.27 H15-C7-H14=108.45 C7-C8-N1=107.74 H12-C8-N1=112.26 H12-C8-C7=109.43 H13-C8-N1=109.57 H13-C8-C7=111.27 H13-C8-H12=106.61 C10-C9-N6=106.86 H18-C9-N6=108.94 H18-C9-C10=108.25 H19-C9-N6=111.76 H19-C9-C10=112.21 H19-C9-H18=108.71 N11-C10-C9=106.41 H16-C10-C9=109.95 H16-C10-N11=112.19 H17-C10-C9=110.86 H17-C10-N11=109.97 H17-C10-H16=107.50 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=276.35 N3-Mo2-N1-C24= 83.49 N6-Mo2-N1-C8=352.69 N6-Mo2-N1-C24=159.84 N11-Mo2-N1-C8= 56.01 N11-Mo2-N1-C24=223.16 N99-Mo2-N1-C8=173.88 N99-Mo2-N1-C24=341.02 C4-N3-Mo2-N1= 76.75 C4-N3-Mo2-N6= 3.10 C4-N3-Mo2-N11=286.16 C4-N3-Mo2-N99=178.01 C52-N3-Mo2-N1=253.16 C52-N3-Mo2-N6=179.51 C52-N3-Mo2-N11=102.57 C52-N3-Mo2-N99=354.41 C5-C4-N3-Mo2=334.76 C5-C4-N3-C52=157.72 H20-C4-N3-Mo2=215.00 H20-C4-N3-C52= 37.97 H21-C4-N3-Mo2= 96.44 H21-C4-N3-C52=279.41 N6-C5-C4-N3= 42.06 N6-C5-C4-H20=162.82 N6-C5-C4-H21=280.50 H22-C5-C4-N3=284.51 H22-C5-C4-H20= 45.27 H22-C5-C4-H21=162.95 H23-C5-C4-N3=165.35 H23-C5-C4-H20=286.11 H23-C5-C4-H21= 43.80 C5-N6-Mo2-N1=267.55 C5-N6-Mo2-N3= 20.23 C5-N6-Mo2-N11=128.81 C5-N6-Mo2-N99=280.87 C7-N6-Mo2-N1= 26.47 C7-N6-Mo2-N3=139.15 C7-N6-Mo2-N11=247.74 C7-N6-Mo2-N99= 39.80 C9-N6-Mo2-N1=146.34 C9-N6-Mo2-N3=259.03 C9-N6-Mo2-N11= 7.61 C9-N6-Mo2-N99=159.67 Mo2-N6-C5-C4=321.79 Mo2-N6-C5-H22= 79.31 Mo2-N6-C5-H23=198.53 C7-N6-C5-C4=204.04 C7-N6-C5-H22=321.56 C7-N6-C5-H23= 80.78 C9-N6-C5-C4= 81.33 C9-N6-C5-H22=198.85 C9-N6-C5-H23=318.07 C8-C7-N6-Mo2=319.99 C8-C7-N6-C5= 76.35 C8-C7-N6-C9=200.35 H14-C7-N6-Mo2= 78.07 H14-C7-N6-C5=194.43 H14-C7-N6-C9=318.43 H15-C7-N6-Mo2=197.06 H15-C7-N6-C5=313.42 H15-C7-N6-C9= 77.41 C7-C8-N1-Mo2=347.26 C7-C8-N1-C24=178.73 H12-C8-N1-Mo2=226.71 H12-C8-N1-C24= 58.17 H13-C8-N1-Mo2=108.46 H13-C8-N1-C24=299.92 N1-C8-C7-N6= 34.44 N1-C8-C7-H14=276.85 N1-C8-C7-H15=157.38 H12-C8-C7-N6=156.75 H12-C8-C7-H14= 39.16 H12-C8-C7-H15=279.69 H13-C8-C7-N6=274.31 H13-C8-C7-H14=156.72 H13-C8-C7-H15= 37.25 C10-C9-N6-Mo2=326.83 C10-C9-N6-C5=209.07 C10-C9-N6-C7= 86.00 H18-C9-N6-Mo2= 83.57 H18-C9-N6-C5=325.82 H18-C9-N6-C7=202.74 H19-C9-N6-Mo2=203.71 H19-C9-N6-C5= 85.96 H19-C9-N6-C7=322.88 N11-C10-C9-N6= 50.70 N11-C10-C9-H18=293.51 N11-C10-C9-H19=173.54 H16-C10-C9-N6=172.42 H16-C10-C9-H18= 55.23 H16-C10-C9-H19=295.26 H17-C10-C9-N6=291.15 H17-C10-C9-H18=173.96 H17-C10-C9-H19= 53.99 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 271 : : # shells 157 : : # electrons 285 : : 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 -158.3121532 -0.158312E+03 0.131E-04 0.05 0.0 T 2 -158.3121530 0.214200E-06 0.151E-03 0.05 6.6 T 3 -158.3121532 -0.215283E-06 0.775E-05 0.05 128.3 T 4 -158.3121532 -0.198213E-09 0.364E-05 0.05 273.6 T *** convergence criteria satisfied after 4 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7668016 -20.8657 ... ... ... ... 137 2.0000 -0.4073214 -11.0838 138 2.0000 -0.3951211 -10.7518 139 2.0000 -0.3868260 -10.5261 140 2.0000 -0.3854962 -10.4899 141 2.0000 -0.3806303 -10.3575 142 1.9995 -0.3541170 -9.6360 143 0.7288 -0.3395401 -9.2394 (HOMO) 144 0.2717 -0.3376662 -9.1884 (LUMO) 145 -0.3122816 -8.4976 146 -0.3077506 -8.3743 147 -0.2887715 -7.8579 148 -0.2730205 -7.4293 ... ... ... 271 1.6534762 44.9934 ------------------------------------------------------------- HL-Gap 0.0018740 Eh 0.0510 eV Fermi-level -0.3427468 Eh -9.3266 eV SCC (total) 0 d, 0 h, 0 min, 0.100 sec SCC setup ... 0 min, 0.002 sec ( 1.788%) Dispersion ... 0 min, 0.002 sec ( 1.633%) classical contributions ... 0 min, 0.000 sec ( 0.204%) integral evaluation ... 0 min, 0.010 sec ( 10.472%) iterations ... 0 min, 0.039 sec ( 39.138%) molecular gradient ... 0 min, 0.046 sec ( 45.966%) printout ... 0 min, 0.001 sec ( 0.777%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -156.174986569761 Eh :: :: total w/o Gsasa/hb -156.130474863841 Eh :: :: gradient norm 0.000408585395 Eh/a0 :: :: HOMO-LUMO gap 0.050993101749 eV :: ::.................................................:: :: SCC energy -158.312153226705 Eh :: :: -> isotropic ES 0.186545675441 Eh :: :: -> anisotropic ES 0.001639141693 Eh :: :: -> anisotropic XC 0.105762969325 Eh :: :: -> dispersion -0.150446696872 Eh :: :: -> Gsolv -0.088270651055 Eh :: :: -> Gelec -0.043758945134 Eh :: :: -> Gsasa -0.049035585792 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.128496481699 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00041 estimated CPU time 36.38 min estimated wall time 4.55 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -17.33 -5.70 13.33 15.46 21.48 25.58 eigval : 35.14 37.64 42.10 47.70 53.74 62.71 eigval : 67.07 72.48 74.53 81.33 82.77 87.74 eigval : 109.75 114.80 124.09 128.09 131.98 147.64 eigval : 151.12 163.21 164.94 168.81 173.47 176.87 eigval : 181.94 184.73 196.60 202.00 210.62 218.25 eigval : 226.75 235.30 237.24 247.46 261.99 269.27 eigval : 272.73 287.64 291.08 294.51 300.65 314.36 eigval : 319.98 335.98 341.84 351.68 357.59 370.80 eigval : 372.83 378.02 392.14 393.40 397.35 412.67 eigval : 415.32 426.53 433.38 439.82 445.09 452.11 eigval : 460.96 463.09 468.14 488.37 491.95 496.57 eigval : 511.54 513.38 518.40 533.23 544.57 553.95 eigval : 558.79 561.11 566.36 572.69 575.59 580.60 eigval : 586.84 591.23 598.39 606.69 624.00 624.03 eigval : 632.17 643.96 718.29 720.24 732.42 740.11 eigval : 749.97 750.85 763.06 781.75 782.81 791.67 eigval : 793.09 794.08 798.77 800.66 806.91 809.87 eigval : 810.90 812.53 827.54 842.04 863.28 867.22 eigval : 869.90 872.77 878.45 880.97 888.56 898.02 eigval : 903.08 907.14 907.62 910.06 910.53 915.10 eigval : 917.65 925.08 929.26 931.50 953.78 959.38 eigval : 965.14 972.07 984.14 996.30 1010.96 1028.28 eigval : 1032.55 1040.95 1054.59 1057.41 1065.16 1068.80 eigval : 1069.20 1073.97 1079.40 1079.57 1083.01 1084.62 eigval : 1086.53 1093.92 1097.41 1100.45 1103.18 1110.80 eigval : 1111.88 1116.09 1117.19 1119.22 1123.28 1125.39 eigval : 1136.03 1138.00 1147.36 1148.19 1151.00 1157.76 eigval : 1173.64 1183.66 1189.50 1196.75 1198.88 1211.03 eigval : 1214.40 1218.79 1220.94 1221.74 1222.79 1224.99 eigval : 1226.16 1227.28 1229.40 1231.97 1240.90 1243.90 eigval : 1248.75 1251.99 1253.14 1255.49 1261.09 1265.24 eigval : 1268.45 1289.32 1293.61 1296.21 1297.51 1311.98 eigval : 1313.61 1315.58 1320.31 1323.98 1327.14 1330.35 eigval : 1334.06 1334.22 1336.55 1336.85 1341.31 1341.61 eigval : 1345.78 1347.02 1350.09 1355.49 1360.19 1360.92 eigval : 1361.47 1373.27 1382.57 1386.50 1411.99 1440.44 eigval : 1444.09 1447.22 1448.39 1448.73 1454.51 1457.26 eigval : 1458.30 1460.09 1461.76 1463.95 1466.51 1467.39 eigval : 1468.42 1471.65 1481.07 1482.51 1485.22 1489.77 eigval : 1497.35 1498.93 1529.95 1539.54 1540.11 1540.63 eigval : 1557.83 1570.25 1590.14 1592.66 1991.12 2662.06 eigval : 2814.33 2817.81 2841.08 2849.08 2856.12 2857.07 eigval : 2874.95 2883.02 2891.64 2899.87 2902.14 2910.85 eigval : 2912.08 2913.47 2916.00 2923.20 2927.48 2933.51 eigval : 2942.58 2950.72 2956.17 2959.27 2964.21 2967.79 eigval : 2977.02 2988.95 2991.85 2993.66 3004.02 3007.73 eigval : 3051.86 3058.06 3058.47 3062.56 3065.12 3071.47 eigval : 3094.21 3100.20 3104.97 3107.78 3110.93 3118.12 eigval : 3119.96 3128.28 3131.23 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7668017 -20.8657 ... ... ... ... 131 2.0000 -0.4351196 -11.8402 132 2.0000 -0.4258057 -11.5868 133 2.0000 -0.4232757 -11.5179 134 2.0000 -0.4224349 -11.4950 135 2.0000 -0.4166214 -11.3368 136 2.0000 -0.4081463 -11.1062 137 2.0000 -0.4073213 -11.0838 138 2.0000 -0.3951210 -10.7518 139 2.0000 -0.3868260 -10.5261 140 2.0000 -0.3854962 -10.4899 141 2.0000 -0.3806302 -10.3575 142 1.9995 -0.3541169 -9.6360 143 0.7288 -0.3395400 -9.2394 (HOMO) 144 0.2717 -0.3376662 -9.1884 (LUMO) 145 -0.3122816 -8.4976 146 -0.3077506 -8.3743 147 -0.2887716 -7.8579 148 -0.2730205 -7.4293 149 -0.2695630 -7.3352 150 -0.2642027 -7.1893 151 -0.2535598 -6.8997 152 -0.2469167 -6.7189 153 -0.2432998 -6.6205 154 -0.2417253 -6.5777 ... ... ... 271 1.6534764 44.9934 ------------------------------------------------------------- HL-Gap 0.0018738 Eh 0.0510 eV Fermi-level -0.3427467 Eh -9.3266 eV # Z covCN q C6AA α(0) 1 7 N 2.677 -0.243 26.332 7.621 2 42 Mo 5.186 0.329 375.128 39.836 3 7 N 2.675 -0.230 26.046 7.580 4 6 C 3.897 0.004 20.449 6.428 5 6 C 3.869 -0.011 20.723 6.473 6 7 N 3.553 -0.112 23.429 7.189 7 6 C 3.850 -0.009 20.697 6.471 8 6 C 3.845 0.011 20.369 6.420 9 6 C 3.838 -0.010 20.729 6.477 10 6 C 3.924 0.009 20.358 6.412 11 7 N 2.676 -0.242 26.316 7.619 12 1 H 0.924 0.056 2.245 2.343 13 1 H 0.923 0.049 2.337 2.391 14 1 H 0.924 0.075 2.033 2.230 15 1 H 0.924 0.066 2.127 2.281 16 1 H 0.924 0.059 2.214 2.327 17 1 H 0.923 0.061 2.185 2.312 18 1 H 0.924 0.079 1.986 2.204 19 1 H 0.924 0.068 2.111 2.272 20 1 H 0.923 0.058 2.225 2.333 21 1 H 0.923 0.053 2.281 2.362 22 1 H 0.924 0.082 1.960 2.189 23 1 H 0.924 0.066 2.127 2.281 24 6 C 3.836 0.016 20.278 6.407 25 6 C 3.798 -0.076 21.958 6.672 26 6 C 3.695 0.076 19.473 6.313 27 8 O 1.703 -0.256 18.237 5.766 28 6 C 2.866 0.139 24.959 8.189 29 6 C 2.911 -0.083 30.087 8.994 30 6 C 2.904 0.059 26.678 8.469 31 7 N 1.840 -0.242 27.163 7.724 32 6 C 2.970 0.090 25.991 8.362 33 6 C 2.923 -0.030 28.742 8.792 34 6 C 2.910 -0.030 28.753 8.793 35 6 C 2.860 0.025 27.433 8.585 36 7 N 2.696 -0.044 22.097 6.982 37 6 C 2.929 0.034 27.232 8.558 38 6 C 3.794 0.015 20.336 6.422 39 6 C 3.800 -0.079 22.004 6.679 40 6 C 3.691 0.072 19.557 6.328 41 8 O 1.704 -0.255 18.222 5.763 42 6 C 2.862 0.147 24.809 8.164 43 6 C 2.910 -0.092 30.319 9.029 44 6 C 2.908 0.061 26.629 8.462 45 7 N 1.838 -0.259 27.594 7.785 46 6 C 2.977 0.080 26.215 8.399 47 6 C 2.927 -0.018 28.455 8.748 48 6 C 2.911 -0.038 28.942 8.822 49 6 C 2.903 0.060 26.660 8.466 50 7 N 1.837 -0.251 27.399 7.757 51 6 C 2.969 0.060 26.656 8.469 52 6 C 3.796 0.008 20.454 6.440 53 6 C 3.799 -0.078 21.989 6.677 54 6 C 3.687 0.063 19.710 6.355 55 8 O 1.703 -0.275 18.568 5.818 56 6 C 2.859 0.146 24.818 8.165 57 6 C 2.912 -0.079 29.984 8.979 58 6 C 2.905 0.065 26.553 8.449 59 7 N 1.839 -0.267 27.793 7.813 60 6 C 2.975 0.079 26.227 8.400 61 6 C 2.927 -0.024 28.614 8.772 62 6 C 2.910 -0.040 28.993 8.829 63 6 C 2.900 0.064 26.565 8.451 64 7 N 1.837 -0.247 27.294 7.742 65 6 C 2.965 0.058 26.695 8.475 66 1 H 0.923 0.047 2.355 2.400 67 1 H 0.924 0.063 2.161 2.299 68 1 H 0.924 0.069 2.102 2.267 69 1 H 0.925 0.067 2.124 2.279 70 1 H 0.924 0.058 2.218 2.329 71 1 H 0.923 0.063 2.169 2.303 72 1 H 0.926 0.072 2.064 2.247 73 1 H 0.925 0.066 2.135 2.285 74 1 H 0.926 0.090 1.880 2.144 75 1 H 0.926 0.078 1.997 2.210 76 1 H 0.926 0.106 1.731 2.057 77 1 H 0.923 0.048 2.349 2.397 78 1 H 0.923 0.059 2.216 2.328 79 1 H 0.924 0.066 2.130 2.282 80 1 H 0.924 0.087 1.909 2.161 81 1 H 0.924 0.063 2.164 2.301 82 1 H 0.924 0.054 2.270 2.356 83 1 H 0.926 0.061 2.185 2.311 84 1 H 0.925 0.056 2.245 2.343 85 1 H 0.926 0.072 2.060 2.245 86 1 H 0.926 0.066 2.133 2.284 87 1 H 0.925 0.048 2.348 2.396 88 1 H 0.923 0.045 2.383 2.414 89 1 H 0.924 0.069 2.102 2.267 90 1 H 0.924 0.075 2.036 2.231 91 1 H 0.925 0.065 2.144 2.290 92 1 H 0.923 0.051 2.307 2.375 93 1 H 0.924 0.064 2.148 2.292 94 1 H 0.926 0.059 2.213 2.326 95 1 H 0.925 0.053 2.278 2.360 96 1 H 0.926 0.064 2.147 2.292 97 1 H 0.926 0.062 2.170 2.304 98 1 H 0.925 0.054 2.276 2.359 99 7 N 1.837 -0.054 23.021 7.110 100 7 N 1.047 -0.219 25.045 7.166 101 1 H 0.861 0.235 0.945 1.523 Mol. C6AA /au·bohr⁶ : 124453.905952 Mol. C8AA /au·bohr⁸ : 3309895.319222 Mol. α(0) /au : 554.847720 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 3.327 -- 2 Mo 1.117 24 C 1.005 8 C 1.002 2 42 Mo 6.491 -- 99 N 1.206 3 N 1.165 1 N 1.117 11 N 1.087 100 N 0.467 6 N 0.393 3 7 N 3.378 -- 2 Mo 1.165 52 C 1.006 4 C 0.988 4 6 C 3.988 -- 5 C 0.990 3 N 0.988 20 H 0.959 21 H 0.947 5 6 C 3.970 -- 4 C 0.990 6 N 0.967 23 H 0.965 22 H 0.947 6 7 N 3.448 -- 9 C 0.973 7 C 0.972 5 C 0.967 2 Mo 0.393 7 6 C 3.970 -- 8 C 0.990 6 N 0.972 15 H 0.964 14 H 0.949 8 6 C 3.985 -- 1 N 1.002 7 C 0.990 12 H 0.955 13 H 0.945 9 6 C 3.962 -- 10 C 0.977 6 N 0.973 19 H 0.963 18 H 0.952 10 6 C 3.985 -- 11 N 0.999 9 C 0.977 16 H 0.962 17 H 0.937 11 7 N 3.269 -- 2 Mo 1.087 38 C 1.001 10 C 0.999 12 1 H 0.994 -- 8 C 0.955 13 1 H 0.995 -- 8 C 0.945 14 1 H 0.994 -- 7 C 0.949 15 1 H 0.994 -- 7 C 0.964 16 1 H 0.995 -- 10 C 0.962 17 1 H 0.994 -- 10 C 0.937 18 1 H 0.993 -- 9 C 0.952 19 1 H 0.994 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.959 21 1 H 0.997 -- 4 C 0.947 22 1 H 0.993 -- 5 C 0.947 23 1 H 0.995 -- 5 C 0.965 24 6 C 3.981 -- 1 N 1.005 25 C 0.979 66 H 0.956 67 H 0.932 25 6 C 3.982 -- 26 C 1.005 24 C 0.979 69 H 0.973 68 H 0.970 26 6 C 3.926 -- 25 C 1.005 70 H 0.965 71 H 0.949 27 O 0.940 27 8 O 2.275 -- 28 C 1.097 26 C 0.940 28 6 C 3.894 -- 29 C 1.389 37 C 1.240 27 O 1.097 29 6 C 3.950 -- 28 C 1.389 30 C 1.369 72 H 0.961 30 6 C 3.947 -- 31 N 1.486 29 C 1.369 73 H 0.961 31 7 N 3.014 -- 30 C 1.486 32 C 1.302 32 6 C 3.983 -- 31 N 1.302 33 C 1.266 37 C 1.237 33 6 C 3.814 -- 34 C 1.451 32 C 1.266 74 H 0.963 34 6 C 3.965 -- 33 C 1.451 35 C 1.421 75 H 0.964 35 6 C 3.844 -- 34 C 1.421 36 N 1.329 76 H 0.940 36 7 N 3.556 -- 35 C 1.329 37 C 1.200 101 H 0.817 37 6 C 3.940 -- 28 C 1.240 32 C 1.237 36 N 1.200 38 6 C 3.983 -- 11 N 1.001 39 C 0.994 77 H 0.956 78 H 0.941 39 6 C 3.985 -- 38 C 0.994 40 C 0.993 79 H 0.970 80 H 0.929 40 6 C 3.931 -- 39 C 0.993 82 H 0.964 41 O 0.955 81 H 0.950 41 8 O 2.287 -- 42 C 1.108 40 C 0.955 42 6 C 3.937 -- 43 C 1.449 51 C 1.187 41 O 1.108 43 6 C 3.982 -- 42 C 1.449 44 C 1.329 83 H 0.960 44 6 C 3.978 -- 45 N 1.536 43 C 1.329 84 H 0.961 45 7 N 3.051 -- 44 C 1.536 46 C 1.272 46 6 C 3.982 -- 45 N 1.272 47 C 1.271 51 C 1.246 47 6 C 3.983 -- 48 C 1.551 46 C 1.271 85 H 0.964 50 N 0.107 48 6 C 3.988 -- 47 C 1.551 49 C 1.318 86 H 0.967 49 6 C 3.978 -- 50 N 1.530 48 C 1.318 87 H 0.962 50 7 N 3.073 -- 49 C 1.530 51 C 1.296 47 C 0.107 51 6 C 3.981 -- 50 N 1.296 46 C 1.246 42 C 1.187 52 6 C 3.985 -- 3 N 1.006 53 C 0.984 88 H 0.956 89 H 0.935 53 6 C 3.988 -- 54 C 1.004 52 C 0.984 91 H 0.974 90 H 0.961 54 6 C 3.923 -- 53 C 1.004 92 H 0.967 93 H 0.961 55 O 0.931 55 8 O 2.225 -- 56 C 1.094 54 C 0.931 56 6 C 3.947 -- 57 C 1.451 65 C 1.204 55 O 1.094 57 6 C 3.985 -- 56 C 1.451 58 C 1.339 94 H 0.966 58 6 C 3.978 -- 59 N 1.524 57 C 1.339 95 H 0.961 59 7 N 3.049 -- 58 C 1.524 60 C 1.280 60 6 C 3.981 -- 59 N 1.280 61 C 1.269 65 C 1.237 61 6 C 3.986 -- 62 C 1.557 60 C 1.269 96 H 0.965 64 N 0.106 62 6 C 3.988 -- 61 C 1.557 63 C 1.310 97 H 0.967 63 6 C 3.978 -- 64 N 1.538 62 C 1.310 98 H 0.962 64 7 N 3.069 -- 63 C 1.538 65 C 1.292 61 C 0.106 65 6 C 3.983 -- 64 N 1.292 60 C 1.237 56 C 1.204 66 1 H 0.996 -- 24 C 0.956 67 1 H 0.994 -- 24 C 0.932 68 1 H 0.994 -- 25 C 0.970 69 1 H 0.995 -- 25 C 0.973 70 1 H 0.995 -- 26 C 0.965 71 1 H 0.994 -- 26 C 0.949 72 1 H 0.994 -- 29 C 0.961 73 1 H 0.995 -- 30 C 0.961 74 1 H 0.991 -- 33 C 0.963 75 1 H 0.993 -- 34 C 0.964 76 1 H 0.988 -- 35 C 0.940 77 1 H 0.992 -- 38 C 0.956 78 1 H 0.989 -- 38 C 0.941 79 1 H 0.995 -- 39 C 0.970 80 1 H 0.992 -- 39 C 0.929 81 1 H 0.995 -- 40 C 0.950 82 1 H 0.996 -- 40 C 0.964 83 1 H 0.996 -- 43 C 0.960 84 1 H 0.996 -- 44 C 0.961 85 1 H 0.994 -- 47 C 0.964 86 1 H 0.995 -- 48 C 0.967 87 1 H 0.997 -- 49 C 0.962 88 1 H 0.997 -- 52 C 0.956 89 1 H 0.994 -- 52 C 0.935 90 1 H 0.994 -- 53 C 0.961 91 1 H 0.995 -- 53 C 0.974 92 1 H 0.994 -- 54 C 0.967 93 1 H 0.995 -- 54 C 0.961 94 1 H 0.996 -- 57 C 0.966 95 1 H 0.996 -- 58 C 0.961 96 1 H 0.995 -- 61 C 0.965 97 1 H 0.995 -- 62 C 0.967 98 1 H 0.997 -- 63 C 0.962 99 7 N 3.471 -- 100 N 2.158 2 Mo 1.206 100 7 N 2.815 -- 99 N 2.158 2 Mo 0.467 101 1 H 0.944 -- 36 N 0.817 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.446 2.605 8.417 full: -5.145 2.518 9.406 27.991 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -22.256 -16.794 -58.818 -54.073 39.256 81.075 q+dip: -28.941 -12.246 -58.623 -57.891 48.243 87.564 full: -29.276 -11.767 -60.572 -62.085 49.588 89.848 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 826.8224164 center of mass at/Å : -5.5015499 2.6974062 3.0088657 moments of inertia/u·Å² : 0.7273108E+04 0.1176686E+05 0.1512327E+05 rotational constants/cm⁻¹ : 0.2317803E-02 0.1432637E-02 0.1114682E-02 * 108 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9171954 2 42 Mo 3 7 N 1.9185766 3 7 N 4 6 C 1.4553883 4 6 C 5 6 C 1.5263597 5 6 C 6 7 N 1.4691414 6 7 N 7 6 C 1.4679987 1 7 N 8 6 C 1.4488542 7 6 C 8 6 C 1.5255121 6 7 N 9 6 C 1.4684509 9 6 C 10 6 C 1.5338376 2 42 Mo 11 7 N 1.9515870 (max) 10 6 C 11 7 N 1.4551762 8 6 C 12 1 H 1.0977361 8 6 C 13 1 H 1.1039591 7 6 C 14 1 H 1.0941191 7 6 C 15 1 H 1.0976455 10 6 C 16 1 H 1.0958583 10 6 C 17 1 H 1.0992426 9 6 C 18 1 H 1.0939130 9 6 C 19 1 H 1.0970211 4 6 C 20 1 H 1.0982666 4 6 C 21 1 H 1.1000642 5 6 C 22 1 H 1.0941739 5 6 C 23 1 H 1.0973060 1 7 N 24 6 C 1.4467103 24 6 C 25 6 C 1.5451222 25 6 C 26 6 C 1.5258537 26 6 C 27 8 O 1.4276425 27 8 O 28 6 C 1.3519255 28 6 C 29 6 C 1.3911964 29 6 C 30 6 C 1.3949360 30 6 C 31 7 N 1.3107722 31 7 N 32 6 C 1.3411643 32 6 C 33 6 C 1.4127279 33 6 C 34 6 C 1.3833255 34 6 C 35 6 C 1.3831104 35 6 C 36 7 N 1.3384825 28 6 C 37 6 C 1.4180227 32 6 C 37 6 C 1.4240776 36 7 N 37 6 C 1.3636783 11 7 N 38 6 C 1.4508469 38 6 C 39 6 C 1.5293940 39 6 C 40 6 C 1.5321914 40 6 C 41 8 O 1.4201158 41 8 O 42 6 C 1.3463942 42 6 C 43 6 C 1.3794735 43 6 C 44 6 C 1.4019151 44 6 C 45 7 N 1.3030870 45 7 N 46 6 C 1.3481897 46 6 C 47 6 C 1.4114605 47 6 C 48 6 C 1.3677214 48 6 C 49 6 C 1.4033959 49 6 C 50 7 N 1.3073333 42 6 C 51 6 C 1.4319541 46 6 C 51 6 C 1.4201079 50 7 N 51 6 C 1.3471226 3 7 N 52 6 C 1.4439218 52 6 C 53 6 C 1.5417574 53 6 C 54 6 C 1.5264496 54 6 C 55 8 O 1.4338450 55 8 O 56 6 C 1.3496212 56 6 C 57 6 C 1.3817432 57 6 C 58 6 C 1.3983182 58 6 C 59 7 N 1.3057532 59 7 N 60 6 C 1.3470765 60 6 C 61 6 C 1.4122047 61 6 C 62 6 C 1.3679236 62 6 C 63 6 C 1.4048854 63 6 C 64 7 N 1.3049860 56 6 C 65 6 C 1.4271334 60 6 C 65 6 C 1.4223788 64 7 N 65 6 C 1.3486093 24 6 C 66 1 H 1.1018445 24 6 C 67 1 H 1.0943268 25 6 C 68 1 H 1.0910084 25 6 C 69 1 H 1.0899779 26 6 C 70 1 H 1.0960477 26 6 C 71 1 H 1.0986414 29 6 C 72 1 H 1.0759186 30 6 C 73 1 H 1.0814405 33 6 C 74 1 H 1.0771392 34 6 C 75 1 H 1.0773872 35 6 C 76 1 H 1.0809397 38 6 C 77 1 H 1.1020416 38 6 C 78 1 H 1.1036738 39 6 C 79 1 H 1.0911219 39 6 C 80 1 H 1.0937454 40 6 C 81 1 H 1.0964260 40 6 C 82 1 H 1.0964820 43 6 C 83 1 H 1.0767294 44 6 C 84 1 H 1.0824370 47 6 C 85 1 H 1.0784872 48 6 C 86 1 H 1.0780073 49 6 C 87 1 H 1.0829052 52 6 C 88 1 H 1.1021837 52 6 C 89 1 H 1.0950703 53 6 C 90 1 H 1.0924632 53 6 C 91 1 H 1.0895126 54 6 C 92 1 H 1.0980084 54 6 C 93 1 H 1.0909005 57 6 C 94 1 H 1.0782324 58 6 C 95 1 H 1.0818820 61 6 C 96 1 H 1.0789409 62 6 C 97 1 H 1.0785240 63 6 C 98 1 H 1.0823727 2 42 Mo 99 7 N 1.8143351 99 7 N 100 7 N 1.1459091 36 7 N 101 1 H 1.0492768 (min) * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 45 1.0907583 1.1039591 1.0759186 6 C 6 C 30 1.4408163 1.5451222 1.3677214 1 H 7 N 1 1.0492768 1.0492768 1.0492768 6 C 7 N 21 1.3844164 1.4691414 1.3030870 7 N 7 N 1 1.1459091 1.1459091 1.1459091 6 C 8 O 6 1.3882574 1.4338450 1.3463942 7 N 42 Mo 4 1.9004235 1.9515870 1.8143351 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -17.33 -5.70 13.33 15.46 21.48 25.58 eigval : 35.14 37.64 42.10 47.70 53.74 62.71 eigval : 67.07 72.48 74.53 81.33 82.77 87.74 eigval : 109.75 114.80 124.09 128.09 131.98 147.64 eigval : 151.12 163.21 164.94 168.81 173.47 176.87 eigval : 181.94 184.73 196.60 202.00 210.62 218.25 eigval : 226.75 235.30 237.24 247.46 261.99 269.27 eigval : 272.73 287.64 291.08 294.51 300.65 314.36 eigval : 319.98 335.98 341.84 351.68 357.59 370.80 eigval : 372.83 378.02 392.14 393.40 397.35 412.67 eigval : 415.32 426.53 433.38 439.82 445.09 452.11 eigval : 460.96 463.09 468.14 488.37 491.95 496.57 eigval : 511.54 513.38 518.40 533.23 544.57 553.95 eigval : 558.79 561.11 566.36 572.69 575.59 580.60 eigval : 586.84 591.23 598.39 606.69 624.00 624.03 eigval : 632.17 643.96 718.29 720.24 732.42 740.11 eigval : 749.97 750.85 763.06 781.75 782.81 791.67 eigval : 793.09 794.08 798.77 800.66 806.91 809.87 eigval : 810.90 812.53 827.54 842.04 863.28 867.22 eigval : 869.90 872.77 878.45 880.97 888.56 898.02 eigval : 903.08 907.14 907.62 910.06 910.53 915.10 eigval : 917.65 925.08 929.26 931.50 953.78 959.38 eigval : 965.14 972.07 984.14 996.30 1010.96 1028.28 eigval : 1032.55 1040.95 1054.59 1057.41 1065.16 1068.80 eigval : 1069.20 1073.97 1079.40 1079.57 1083.01 1084.62 eigval : 1086.53 1093.92 1097.41 1100.45 1103.18 1110.80 eigval : 1111.88 1116.09 1117.19 1119.22 1123.28 1125.39 eigval : 1136.03 1138.00 1147.36 1148.19 1151.00 1157.76 eigval : 1173.64 1183.66 1189.50 1196.75 1198.88 1211.03 eigval : 1214.40 1218.79 1220.94 1221.74 1222.79 1224.99 eigval : 1226.16 1227.28 1229.40 1231.97 1240.90 1243.90 eigval : 1248.75 1251.99 1253.14 1255.49 1261.09 1265.24 eigval : 1268.45 1289.32 1293.61 1296.21 1297.51 1311.98 eigval : 1313.61 1315.58 1320.31 1323.98 1327.14 1330.35 eigval : 1334.06 1334.22 1336.55 1336.85 1341.31 1341.61 eigval : 1345.78 1347.02 1350.09 1355.49 1360.19 1360.92 eigval : 1361.47 1373.27 1382.57 1386.50 1411.99 1440.44 eigval : 1444.09 1447.22 1448.39 1448.73 1454.51 1457.26 eigval : 1458.30 1460.09 1461.76 1463.95 1466.51 1467.39 eigval : 1468.42 1471.65 1481.07 1482.51 1485.22 1489.77 eigval : 1497.35 1498.93 1529.95 1539.54 1540.11 1540.63 eigval : 1557.83 1570.25 1590.14 1592.66 1991.12 2662.06 eigval : 2814.33 2817.81 2841.08 2849.08 2856.12 2857.07 eigval : 2874.95 2883.02 2891.64 2899.87 2902.14 2910.85 eigval : 2912.08 2913.47 2916.00 2923.20 2927.48 2933.51 eigval : 2942.58 2950.72 2956.17 2959.27 2964.21 2967.79 eigval : 2977.02 2988.95 2991.85 2993.66 3004.02 3007.73 eigval : 3051.86 3058.06 3058.47 3062.56 3065.12 3071.47 eigval : 3094.21 3100.20 3104.97 3107.78 3110.93 3118.12 eigval : 3119.96 3128.28 3131.23 reduced masses (amu) 1: 23.18 2: 16.85 3: 18.07 4: 18.30 5: 20.00 6: 14.34 7: 13.98 8: 12.77 9: 12.03 10: 14.25 11: 13.54 12: 12.06 13: 13.84 14: 13.45 15: 11.76 16: 13.55 17: 16.15 18: 14.98 19: 15.00 20: 15.57 21: 13.53 22: 15.69 23: 14.69 24: 19.89 25: 14.32 26: 15.14 27: 13.50 28: 12.35 29: 14.65 30: 12.59 31: 12.31 32: 10.67 33: 11.51 34: 11.48 35: 12.26 36: 10.64 37: 10.58 38: 13.26 39: 13.67 40: 14.96 41: 14.87 42: 11.66 43: 11.64 44: 15.11 45: 11.93 46: 22.35 47: 14.89 48: 16.19 49: 11.36 50: 11.65 51: 10.89 52: 19.06 53: 14.86 54: 10.35 55: 18.45 56: 13.48 57: 12.12 58: 10.87 59: 11.56 60: 10.68 61: 10.00 62: 15.97 63: 10.30 64: 10.62 65: 10.26 66: 11.83 67: 12.82 68: 9.54 69: 9.78 70: 11.83 71: 11.18 72: 14.46 73: 12.61 74: 11.33 75: 13.51 76: 11.93 77: 11.90 78: 12.52 79: 20.93 80: 12.19 81: 12.06 82: 12.72 83: 11.32 84: 11.96 85: 11.08 86: 11.36 87: 13.57 88: 11.39 89: 12.10 90: 11.10 91: 11.73 92: 10.93 93: 31.94 94: 12.14 95: 10.82 96: 10.89 97: 10.33 98: 11.29 99: 11.27 100: 11.27 101: 10.32 102: 9.13 103: 12.10 104: 12.03 105: 5.71 106: 5.18 107: 5.26 108: 4.33 109: 4.41 110: 5.98 111: 6.43 112: 5.05 113: 9.40 114: 10.54 115: 10.82 116: 4.23 117: 3.48 118: 3.70 119: 6.19 120: 7.78 121: 6.63 122: 10.08 123: 9.66 124: 6.54 125: 8.45 126: 8.58 127: 7.43 128: 3.91 129: 5.39 130: 3.84 131: 4.01 132: 4.33 133: 4.31 134: 3.59 135: 3.53 136: 8.19 137: 8.43 138: 8.85 139: 7.91 140: 8.80 141: 8.81 142: 11.22 143: 7.41 144: 7.33 145: 7.50 146: 7.70 147: 8.78 148: 9.24 149: 9.72 150: 8.75 151: 8.25 152: 7.89 153: 8.10 154: 8.12 155: 7.49 156: 7.29 157: 8.32 158: 8.19 159: 7.79 160: 9.47 161: 9.13 162: 7.45 163: 8.42 164: 8.91 165: 8.19 166: 7.84 167: 5.02 168: 7.64 169: 3.17 170: 9.12 171: 5.86 172: 6.52 173: 4.69 174: 9.37 175: 3.71 176: 3.87 177: 4.37 178: 3.78 179: 4.73 180: 4.38 181: 4.69 182: 5.75 183: 5.50 184: 5.19 185: 5.87 186: 3.86 187: 4.92 188: 6.77 189: 5.25 190: 4.70 191: 5.07 192: 5.65 193: 4.16 194: 6.37 195: 7.04 196: 6.29 197: 3.86 198: 3.05 199: 2.44 200: 3.95 201: 10.08 202: 3.65 203: 4.06 204: 9.70 205: 10.70 206: 4.08 207: 4.35 208: 4.00 209: 4.11 210: 4.33 211: 9.24 212: 8.58 213: 8.95 214: 4.43 215: 5.04 216: 4.59 217: 4.16 218: 4.76 219: 4.62 220: 8.30 221: 5.64 222: 7.68 223: 7.87 224: 8.75 225: 11.15 226: 11.47 227: 9.95 228: 2.30 229: 10.57 230: 2.05 231: 2.09 232: 10.27 233: 2.16 234: 2.82 235: 1.91 236: 3.95 237: 1.90 238: 2.81 239: 2.26 240: 2.45 241: 2.46 242: 7.26 243: 1.97 244: 11.04 245: 11.17 246: 1.91 247: 8.89 248: 3.76 249: 11.12 250: 11.90 251: 11.90 252: 11.87 253: 12.03 254: 11.94 255: 11.86 256: 11.89 257: 13.74 258: 2.20 259: 1.89 260: 1.81 261: 1.73 262: 1.74 263: 1.88 264: 1.52 265: 1.79 266: 1.81 267: 1.76 268: 1.55 269: 1.60 270: 1.77 271: 1.91 272: 1.75 273: 1.76 274: 1.63 275: 1.52 276: 1.66 277: 1.70 278: 1.69 279: 1.69 280: 1.71 281: 1.72 282: 1.85 283: 1.73 284: 1.76 285: 1.84 286: 1.65 287: 1.72 288: 1.66 289: 1.80 290: 1.80 291: 1.80 292: 1.85 293: 1.80 294: 1.81 295: 1.79 296: 1.80 297: 1.90 298: 1.85 299: 1.91 300: 1.81 301: 1.84 302: 1.88 303: 1.84 IR intensities (km·mol⁻¹) 1: 3.27 2: 1.81 3: 2.84 4: 9.52 5: 1.89 6: 5.22 7:229.41 8: 3.22 9: 0.94 10: 0.63 11: 3.03 12: 8.30 13: 15.38 14: 65.93 15: 2.24 16: 1.03 17: 15.68 18: 63.20 19: 3.84 20: 32.53 21:125.31 22: 5.93 23: 7.57 24: 19.29 25: 54.38 26: 11.34 27: 16.42 28: 16.71 29: 1.19 30: 21.34 31: 46.39 32: 25.21 33: 5.87 34: 9.84 35: 17.07 36: 19.58 37: 6.26 38: 8.92 39:191.91 40: 32.67 41: 15.34 42: 5.87 43: 1.18 44: 24.27 45: 4.10 46: 14.61 47: 29.56 48: 43.53 49: 77.00 50: 21.48 51: 4.19 52: 2.04 53: 5.59 54: 47.38 55: 11.59 56: 83.90 57: 8.53 58: 75.83 59: 9.33 60: 43.59 61:220.19 62: 15.19 63: 24.57 64: 25.46 65: 11.68 66: 13.07 67: 32.23 68: 0.52 69: 9.28 70: 45.62 71: 35.27 72: 64.32 73: 40.14 74: 11.39 75: 24.62 76: 18.68 77: 3.25 78: 38.13 79: 0.87 80: 4.03 81: 2.73 82: 2.73 83: 5.65 84: 1.78 85: 19.74 86: 42.62 87: 5.85 88: 2.01 89:152.12 90: 6.27 91: 15.10 92: 88.13 93: 35.29 94: 5.87 95: 8.18 96: 14.87 97: 14.93 98: 8.18 99: 43.87 100: 30.79 101:211.92 102:193.31 103: 0.41 104: 7.33 105:333.47 106: 41.62 107:173.16 108: 35.51 109: 36.67 110: 60.55 111: 5.29 112: 0.37 113: 88.22 114: 11.53 115: 3.19 116: 37.71 117: 8.78 118: 19.23 119: 44.08 120: 42.52 121: 40.19 122: 91.38 123: 15.93 124: 55.61 125:254.41 126: 67.70 127: 37.87 128: 0.43 129: 14.62 130: 2.48 131: 37.90 132: 2.74 133: 12.33 134: 13.83 135: 0.38 136:304.42 137:227.57 138: 25.69 139: 9.94 140:122.09 141:248.47 142:136.55 143: 4.13 144:134.59 145: 72.75 146: 7.08 147: 17.45 148: 83.90 149: 33.15 150: 11.87 151: 56.12 152: 7.14 153: 1.65 154:140.68 155:341.60 156: 93.22 157: 73.29 158: 16.03 159: 95.96 160: 42.82 161:191.83 162: 48.57 163:146.40 164:351.00 165: 35.21 166: 8.12 167: 14.43 168: 24.32 169: 9.96 170:123.36 171: 44.04 172: 18.06 173:121.56 174: 18.25 175:240.41 176: 2.27 177: 10.42 178:181.53 179: 14.32 180: 83.66 181: 18.43 182: 12.69 183: 24.44 184:107.41 185: 0.99 186: 86.16 187:180.01 188: 4.26 189:113.09 190: 35.93 191:279.57 192: 90.87 193: 16.48 194:274.33 195:459.59 196:235.36 197: 29.80 198: 30.79 199: 12.50 200: 9.76 201:148.78 202: 9.37 203:210.13 204:138.03 205: 35.00 206:893.74 207: 23.18 208: 4.01 209: 28.13 210: 15.95 211: 55.73 212:441.35 213: 19.34 214: 26.30 215:124.53 216: 70.78 217: 38.01 218:242.30 219:687.10 220: 78.06 221: 55.74 222: 37.38 223: 57.24 224:181.20 225: 9.28 226: 45.64 227:937.89 228: 45.74 229:182.56 230: 11.71 231: 64.12 232:167.53 233: 72.86 234:624.95 235: 6.11 236:895.00 237: 6.53 238: 31.41 239: 6.21 240: 4.45 241: 35.15 242:650.30 243: 4.00 244:263.31 245:600.44 246: 16.16 247:159.49 248:124.08 249:221.66 250: 98.90 251: 40.42 252:185.34 253: 23.02 254: 54.79 255: 36.61 256: 16.64 257:546.77 258:164.96 259:402.71 260: 26.99 261:228.22 262:615.66 263:525.92 264:****** 265: 31.34 266:144.20 267: 23.86 268:839.00 269:236.98 270: 75.91 271: 19.20 272: 8.64 273: 96.51 274:107.45 275:127.89 276:****** 277: 1.06 278: 33.98 279:622.79 280:109.35 281:812.83 282:422.94 283: 36.74 284: 10.68 285:418.43 286:142.60 287: 38.15 288: 45.47 289: 58.23 290: 34.81 291: 49.37 292:315.10 293:109.16 294: 74.12 295: 58.25 296: 9.62 297: 69.04 298:111.22 299: 58.93 300:125.94 301: 19.36 302:357.33 303: 14.62 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 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0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 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 17.331829615502702 inverting freq 2 5.6976292585445671 ................................................... : SETUP : :.................................................: : # frequencies 297 : : # 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 17.33 -2.06276 ( 1.42%) -1.37039 ( 98.58%) -1.38024 2 5.70 -2.72175 ( 0.02%) -1.69990 ( 99.98%) -1.70008 3 13.33 -2.21807 ( 0.50%) -1.44807 ( 99.50%) -1.45194 4 15.46 -2.13058 ( 0.90%) -1.40431 ( 99.10%) -1.41088 5 21.48 -1.93574 ( 3.29%) -1.30683 ( 96.71%) -1.32755 6 25.58 -1.83234 ( 6.41%) -1.25508 ( 93.59%) -1.29209 7 35.14 -1.64462 ( 19.60%) -1.16106 ( 80.40%) -1.25585 8 37.64 -1.60397 ( 24.30%) -1.14068 ( 75.70%) -1.25327 9 42.10 -1.53781 ( 33.45%) -1.10750 ( 66.55%) -1.25142 10 47.70 -1.46406 ( 45.31%) -1.07048 ( 54.69%) -1.24880 11 53.74 -1.39384 ( 57.16%) -1.03520 ( 42.84%) -1.24018 12 62.71 -1.30291 ( 71.22%) -0.98944 ( 28.78%) -1.21269 13 67.07 -1.26343 ( 76.40%) -0.96954 ( 23.60%) -1.19408 14 72.48 -1.21791 ( 81.53%) -0.94656 ( 18.47%) -1.16780 15 74.53 -1.20152 ( 83.16%) -0.93828 ( 16.84%) -1.15718 16 81.33 -1.15041 ( 87.50%) -0.91242 ( 12.50%) -1.12066 17 82.77 -1.14016 ( 88.25%) -0.90723 ( 11.75%) -1.11278 18 87.74 -1.10608 ( 90.46%) -0.88995 ( 9.54%) -1.08546 19 109.75 -0.97593 ( 95.87%) -0.82364 ( 4.13%) -0.96964 20 114.80 -0.94995 ( 96.53%) -0.81033 ( 3.47%) -0.94510 21 124.09 -0.90508 ( 97.43%) -0.78727 ( 2.57%) -0.90205 22 128.09 -0.88685 ( 97.73%) -0.77787 ( 2.27%) -0.88438 23 131.98 -0.86972 ( 97.98%) -0.76902 ( 2.02%) -0.86768 24 147.64 -0.80572 ( 98.70%) -0.73579 ( 1.30%) -0.80482 25 151.12 -0.79249 ( 98.82%) -0.72888 ( 1.18%) -0.79174 26 163.21 -0.74901 ( 99.13%) -0.70608 ( 0.87%) -0.74864 27 164.94 -0.74310 ( 99.16%) -0.70296 ( 0.84%) -0.74276 28 168.81 -0.73008 ( 99.24%) -0.69610 ( 0.76%) -0.72982 29 173.47 -0.71482 ( 99.31%) -0.68802 ( 0.69%) -0.71464 30 176.87 -0.70398 ( 99.37%) -0.68227 ( 0.63%) -0.70384 31 181.94 -0.68824 ( 99.43%) -0.67390 ( 0.57%) -0.68816 32 184.73 -0.67980 ( 99.47%) -0.66940 ( 0.53%) -0.67975 33 196.60 -0.64541 ( 99.58%) -0.65095 ( 0.42%) -0.64543 34 202.00 -0.63052 ( 99.63%) -0.64292 ( 0.37%) -0.63057 35 210.62 -0.60771 ( 99.68%) -0.63054 ( 0.32%) -0.60778 36 218.25 -0.58842 ( 99.73%) -0.62000 ( 0.27%) -0.58851 37 226.75 -0.56785 ( 99.76%) -0.60869 ( 0.24%) -0.56794 38 235.30 -0.54804 ( 99.80%) -0.59771 ( 0.20%) -0.54814 39 237.24 -0.54367 ( 99.80%) -0.59529 ( 0.20%) -0.54378 40 247.46 -0.52135 ( 99.83%) -0.58280 ( 0.17%) -0.52146 41 261.99 -0.49150 ( 99.87%) -0.56589 ( 0.13%) -0.49160 42 269.27 -0.47731 ( 99.88%) -0.55777 ( 0.12%) -0.47740 43 272.73 -0.47073 ( 99.89%) -0.55398 ( 0.11%) -0.47082 44 287.64 -0.44359 ( 99.91%) -0.53822 ( 0.09%) -0.44367 45 291.08 -0.43758 ( 99.91%) -0.53470 ( 0.09%) -0.43767 46 294.51 -0.43169 ( 99.92%) -0.53122 ( 0.08%) -0.43177 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.251E+24 29582.452 181.115 185.890 ROT 0.869E+08 888.752 2.981 39.309 INT 0.219E+32 30471.204 184.095 225.199 TR 0.230E+29 1481.254 4.968 45.994 TOT 31952.4581 189.0636 271.1924 1134.6688 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.509195E-01 0.850922E+00 0.128852E+00 0.722070E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -155.452916567554 Eh :: ::.................................................:: :: total energy -156.174986569337 Eh :: :: zero point energy 0.800002760679 Eh :: :: G(RRHO) w/o ZPVE -0.077932758897 Eh :: :: G(RRHO) contrib. 0.722070001783 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 -156.174986569337 Eh | | TOTAL ENTHALPY -155.324064325440 Eh | | TOTAL FREE ENERGY -155.452916567554 Eh | | GRADIENT NORM 0.000410596892 Eh/α | | HOMO-LUMO GAP 0.050988553274 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -4- hessian_numhess: Hessian element 297 231 is not symmetric: -1.137982E-02 3.967355E-04 -3- hessian_numhess: Hessian element 297 124 is not symmetric: 8.135869E-03 -2.406530E-03 -2- hessian_numhess: Hessian element 231 297 is not symmetric: 3.967355E-04 -1.137982E-02 -1- hessian_numhess: Hessian element 124 297 is not symmetric: -2.406530E-03 8.135869E-03 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:48:09.412 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 39.545 sec * cpu-time: 0 d, 0 h, 5 min, 8.792 sec * ratio c/w: 7.809 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.095 sec * cpu-time: 0 d, 0 h, 0 min, 0.749 sec * ratio c/w: 7.849 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.385 sec * cpu-time: 0 d, 0 h, 0 min, 43.049 sec * ratio c/w: 7.994 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 33.901 sec * cpu-time: 0 d, 0 h, 4 min, 23.833 sec * ratio c/w: 7.782 speedup