----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:49:39.909 ------------------------------------------------- | 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 : 8 molecular fragmentation (1/2 indicates fragments): 111111111111211121111111111111111111111111111111111111111111111111111111 11111111111111111111111111111111111111111111111222222 # atoms in fragment 1/2: 117 8 fragment masses (1/2) : 693.98 47.06 CMA distance (Bohr) : 3.658 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 q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 271 : : # shells 173 : : # electrons 275 : : 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 -147.8425719 -0.147843E+03 0.260E-05 0.58 0.0 T 2 -147.8425719 0.409273E-10 0.672E-05 0.58 133.0 T 3 -147.8425719 -0.453042E-10 0.767E-06 0.58 1166.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6572481 -17.8846 ... ... ... ... 132 2.0000 -0.3588211 -9.7640 133 2.0000 -0.3547916 -9.6544 134 2.0000 -0.3209007 -8.7322 135 2.0000 -0.3022788 -8.2254 136 2.0000 -0.2967309 -8.0745 137 1.9998 -0.2710206 -7.3748 138 1.0002 -0.2548326 -6.9343 (HOMO) 139 0.0000 -0.2334408 -6.3522 (LUMO) 140 -0.1983936 -5.3986 141 -0.1810121 -4.9256 142 -0.1039274 -2.8280 143 -0.0556680 -1.5148 ... ... ... 271 2.0754543 56.4760 ------------------------------------------------------------- HL-Gap 0.0213917 Eh 0.5821 eV Fermi-level -0.2535316 Eh -6.8989 eV SCC (total) 0 d, 0 h, 0 min, 0.204 sec SCC setup ... 0 min, 0.003 sec ( 1.620%) Dispersion ... 0 min, 0.003 sec ( 1.305%) classical contributions ... 0 min, 0.000 sec ( 0.240%) integral evaluation ... 0 min, 0.017 sec ( 8.465%) iterations ... 0 min, 0.081 sec ( 39.817%) molecular gradient ... 0 min, 0.097 sec ( 47.690%) printout ... 0 min, 0.002 sec ( 0.843%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -146.008652194071 Eh :: :: total w/o Gsasa/hb -145.968273691766 Eh :: :: gradient norm 0.100482712692 Eh/a0 :: :: HOMO-LUMO gap 0.582098146905 eV :: ::.................................................:: :: SCC energy -147.842571894696 Eh :: :: -> isotropic ES 0.091975456111 Eh :: :: -> anisotropic ES 0.053282109940 Eh :: :: -> anisotropic XC 0.098344523363 Eh :: :: -> dispersion -0.157238959089 Eh :: :: -> Gsolv -0.043121719790 Eh :: :: -> Gelec -0.002743217485 Eh :: :: -> Gsasa -0.044902382177 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.825987420102 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 375 : : ANC micro-cycles 20 : : degrees of freedom 369 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2402954465152244E-002 Lowest eigenvalues of input Hessian 0.010000 0.012288 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012419 0.012420 0.012460 0.012485 0.012606 0.012686 0.012750 0.012894 0.012927 0.012976 Highest eigenvalues 1.336044 1.366282 1.372103 1.376841 1.396453 2.294208 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -147.8425719 -0.147843E+03 0.110E-05 0.58 0.0 T 2 -147.8425719 0.141256E-10 0.324E-05 0.58 275.9 T 3 -147.8425719 -0.170814E-10 0.578E-06 0.58 1547.8 T SCC iter. ... 0 min, 0.066 sec gradient ... 0 min, 0.088 sec * total energy : -146.0086522 Eh change -0.3410605E-12 Eh gradient norm : 0.1004827 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3862527 α lambda -0.2440926E-01 maximum displ.: 0.1602320 α in ANC's #91, #238, #154, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -147.9323829 -0.147932E+03 0.356E-01 0.57 0.0 T 2 -147.9222533 0.101296E-01 0.787E-01 0.75 1.0 T 3 -147.9352947 -0.130413E-01 0.223E-01 0.65 1.0 T 4 -147.9356510 -0.356291E-03 0.113E-01 0.62 1.0 T 5 -147.9354137 0.237216E-03 0.105E-01 0.60 1.0 T 6 -147.9356942 -0.280486E-03 0.312E-02 0.62 1.0 T 7 -147.9357104 -0.161950E-04 0.112E-02 0.62 1.0 T 8 -147.9357114 -0.101442E-05 0.836E-03 0.62 1.1 T 9 -147.9357101 0.133400E-05 0.793E-03 0.62 1.1 T 10 -147.9357122 -0.213517E-05 0.244E-03 0.62 3.7 T 11 -147.9357123 -0.415782E-07 0.133E-03 0.62 6.7 T 12 -147.9357123 -0.601046E-07 0.579E-04 0.62 15.4 T 13 -147.9357123 -0.353614E-08 0.361E-04 0.62 24.8 T SCC iter. ... 0 min, 0.237 sec gradient ... 0 min, 0.112 sec * total energy : -146.0256196 Eh change -0.1696742E-01 Eh gradient norm : 0.0519063 Eh/α predicted -0.1402776E-01 ( -17.33%) displ. norm : 0.5417093 α lambda -0.1698844E-01 maximum displ.: 0.2479406 α in ANC's #91, #39, #76, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -148.0119790 -0.148012E+03 0.500E-01 0.51 0.0 T 2 -147.9997280 0.122510E-01 0.100E+00 0.68 1.0 T 3 -148.0174300 -0.177019E-01 0.272E-01 0.58 1.0 T 4 -148.0179245 -0.494539E-03 0.125E-01 0.56 1.0 T 5 -148.0177048 0.219655E-03 0.105E-01 0.54 1.0 T 6 -148.0179563 -0.251455E-03 0.336E-02 0.57 1.0 T 7 -148.0180015 -0.451856E-04 0.140E-02 0.56 1.0 T 8 -148.0180009 0.565422E-06 0.121E-02 0.56 1.0 T 9 -148.0180038 -0.286267E-05 0.562E-03 0.56 1.6 T 10 -148.0180040 -0.217478E-06 0.361E-03 0.56 2.5 T 11 -148.0180042 -0.214886E-06 0.147E-03 0.56 6.1 T 12 -148.0180043 -0.581008E-07 0.550E-04 0.56 16.3 T 13 -148.0180043 -0.432067E-08 0.388E-04 0.56 23.0 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.108 sec * total energy : -146.0276324 Eh change -0.2012825E-02 Eh gradient norm : 0.0674788 Eh/α predicted -0.1098689E-01 ( 445.84%) displ. norm : 0.3107394 α lambda -0.1137322E-01 maximum displ.: 0.1613376 α in ANC's #49, #48, #46, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -147.9984487 -0.147998E+03 0.269E-01 0.68 0.0 T 2 -147.9962063 0.224239E-02 0.519E-01 0.64 1.0 T 3 -147.9992612 -0.305491E-02 0.137E-01 0.67 1.0 T 4 -147.9992981 -0.368476E-04 0.132E-01 0.66 1.0 T 5 -147.9993057 -0.758046E-05 0.473E-02 0.68 1.0 T 6 -147.9993767 -0.710023E-04 0.180E-02 0.67 1.0 T 7 -147.9993809 -0.419619E-05 0.491E-03 0.67 1.8 T 8 -147.9993799 0.926643E-06 0.472E-03 0.67 1.9 T 9 -147.9993809 -0.988659E-06 0.267E-03 0.67 3.3 T 10 -147.9993811 -0.182250E-06 0.164E-03 0.67 5.5 T 11 -147.9993812 -0.362256E-07 0.556E-04 0.67 16.1 T 12 -147.9993812 0.172949E-08 0.537E-04 0.67 16.7 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.108 sec * total energy : -146.0320356 Eh change -0.4403168E-02 Eh gradient norm : 0.0161870 Eh/α predicted -0.6235723E-02 ( 41.62%) displ. norm : 0.2706644 α lambda -0.2833251E-02 maximum displ.: 0.1249608 α in ANC's #49, #45, #46, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -147.9793304 -0.147979E+03 0.167E-01 0.71 0.0 T 2 -147.9772875 0.204294E-02 0.316E-01 0.63 1.0 T 3 -147.9800050 -0.271758E-02 0.111E-01 0.67 1.0 T 4 -147.9799663 0.387445E-04 0.836E-02 0.69 1.0 T 5 -147.9800149 -0.485790E-04 0.447E-02 0.69 1.0 T 6 -147.9800894 -0.744770E-04 0.139E-02 0.68 1.0 T 7 -147.9800919 -0.259107E-05 0.462E-03 0.68 1.9 T 8 -147.9800913 0.685927E-06 0.488E-03 0.68 1.8 T 9 -147.9800921 -0.796896E-06 0.221E-03 0.68 4.1 T 10 -147.9800920 0.606209E-07 0.181E-03 0.68 4.9 T 11 -147.9800921 -0.131615E-06 0.653E-04 0.68 13.7 T 12 -147.9800921 -0.287969E-08 0.380E-04 0.68 23.6 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.103 sec * total energy : -146.0321885 Eh change -0.1528936E-03 Eh gradient norm : 0.0262876 Eh/α predicted -0.1520408E-02 ( 894.42%) displ. norm : 0.1789183 α lambda -0.2028060E-02 maximum displ.: 0.0625739 α in ANC's #39, #49, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -147.9912654 -0.147991E+03 0.111E-01 0.64 0.0 T 2 -147.9897753 0.149009E-02 0.287E-01 0.69 1.0 T 3 -147.9916140 -0.183864E-02 0.544E-02 0.67 1.0 T 4 -147.9916647 -0.507727E-04 0.441E-02 0.65 1.0 T 5 -147.9916787 -0.139545E-04 0.330E-02 0.65 1.0 T 6 -147.9917055 -0.267662E-04 0.111E-02 0.66 1.0 T 7 -147.9917073 -0.184980E-05 0.229E-03 0.66 3.9 T 8 -147.9917070 0.296407E-06 0.301E-03 0.66 3.0 T 9 -147.9917073 -0.329070E-06 0.125E-03 0.66 7.2 T 10 -147.9917073 0.166926E-07 0.981E-04 0.66 9.1 T 11 -147.9917074 -0.341300E-07 0.319E-04 0.66 28.0 T SCC iter. ... 0 min, 0.200 sec gradient ... 0 min, 0.085 sec * total energy : -146.0334449 Eh change -0.1256393E-02 Eh gradient norm : 0.0113030 Eh/α predicted -0.1046495E-02 ( -16.71%) displ. norm : 0.2275132 α lambda -0.6932727E-03 maximum displ.: 0.0902338 α in ANC's #19, #14, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -147.9942415 -0.147994E+03 0.798E-02 0.65 0.0 T 2 -147.9927670 0.147456E-02 0.263E-01 0.71 1.0 T 3 -147.9944363 -0.166934E-02 0.519E-02 0.69 1.0 T 4 -147.9946225 -0.186206E-03 0.256E-02 0.67 1.0 T 5 -147.9946189 0.359119E-05 0.259E-02 0.67 1.0 T 6 -147.9946358 -0.168861E-04 0.975E-03 0.67 1.0 T 7 -147.9946373 -0.148657E-05 0.202E-03 0.67 4.4 T 8 -147.9946373 -0.499871E-07 0.162E-03 0.67 5.5 T 9 -147.9946374 -0.598570E-07 0.918E-04 0.67 9.7 T 10 -147.9946374 0.141496E-07 0.833E-04 0.67 10.7 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.088 sec * total energy : -146.0339185 Eh change -0.4735953E-03 Eh gradient norm : 0.0084297 Eh/α predicted -0.3645822E-03 ( -23.02%) displ. norm : 0.3499049 α lambda -0.6528793E-03 maximum displ.: 0.1366584 α in ANC's #19, #14, #39, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -147.9911238 -0.147991E+03 0.891E-02 0.66 0.0 T 2 -147.9898974 0.122636E-02 0.295E-01 0.70 1.0 T 3 -147.9912982 -0.140073E-02 0.384E-02 0.68 1.0 T 4 -147.9912890 0.916748E-05 0.500E-02 0.66 1.0 T 5 -147.9913626 -0.735949E-04 0.291E-02 0.67 1.0 T 6 -147.9913816 -0.189978E-04 0.887E-03 0.67 1.0 T 7 -147.9913826 -0.103479E-05 0.213E-03 0.67 4.2 T 8 -147.9913826 0.638300E-07 0.238E-03 0.67 3.8 T 9 -147.9913827 -0.132753E-06 0.113E-03 0.67 7.9 T 10 -147.9913827 0.827262E-08 0.838E-04 0.67 10.7 T 11 -147.9913827 -0.264099E-07 0.205E-04 0.67 43.6 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.086 sec * total energy : -146.0343812 Eh change -0.4627419E-03 Eh gradient norm : 0.0126993 Eh/α predicted -0.3664068E-03 ( -20.82%) displ. norm : 0.3499255 α lambda -0.4990064E-03 maximum displ.: 0.1474351 α in ANC's #19, #14, #17, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -147.9912465 -0.147991E+03 0.651E-02 0.67 0.0 T 2 -147.9908561 0.390369E-03 0.177E-01 0.70 1.0 T 3 -147.9913198 -0.463710E-03 0.241E-02 0.69 1.0 T 4 -147.9912947 0.250556E-04 0.379E-02 0.68 1.0 T 5 -147.9913248 -0.300554E-04 0.201E-02 0.68 1.0 T 6 -147.9913334 -0.862532E-05 0.514E-03 0.68 1.7 T 7 -147.9913336 -0.136355E-06 0.241E-03 0.68 3.7 T 8 -147.9913336 -0.297390E-07 0.199E-03 0.68 4.5 T 9 -147.9913336 -0.535886E-07 0.124E-03 0.69 7.2 T 10 -147.9913337 -0.381938E-07 0.868E-04 0.68 10.3 T 11 -147.9913337 -0.217358E-07 0.304E-04 0.68 29.4 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.096 sec * total energy : -146.0347158 Eh change -0.3345615E-03 Eh gradient norm : 0.0089627 Eh/α predicted -0.2800603E-03 ( -16.29%) displ. norm : 0.2538865 α lambda -0.2786550E-03 maximum displ.: 0.1058753 α in ANC's #14, #19, #17, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -147.9923318 -0.147992E+03 0.346E-02 0.68 0.0 T 2 -147.9923230 0.873198E-05 0.529E-02 0.69 1.0 T 3 -147.9923405 -0.174618E-04 0.175E-02 0.68 1.0 T 4 -147.9923345 0.599915E-05 0.167E-02 0.68 1.0 T 5 -147.9923419 -0.738065E-05 0.660E-03 0.68 1.4 T 6 -147.9923423 -0.390997E-06 0.285E-03 0.68 3.1 T 7 -147.9923425 -0.190314E-06 0.146E-03 0.68 6.1 T 8 -147.9923425 -0.855206E-08 0.663E-04 0.68 13.5 T 9 -147.9923425 0.103190E-07 0.788E-04 0.68 11.4 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.090 sec * total energy : -146.0349226 Eh change -0.2067822E-03 Eh gradient norm : 0.0043244 Eh/α predicted -0.1483101E-03 ( -28.28%) displ. norm : 0.2942857 α lambda -0.2665287E-03 maximum displ.: 0.1316948 α in ANC's #14, #17, #19, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -147.9945487 -0.147995E+03 0.375E-02 0.68 0.0 T 2 -147.9945350 0.137243E-04 0.501E-02 0.69 1.0 T 3 -147.9945574 -0.223706E-04 0.279E-02 0.68 1.0 T 4 -147.9945603 -0.296215E-05 0.207E-02 0.68 1.0 T 5 -147.9945628 -0.250358E-05 0.797E-03 0.68 1.1 T 6 -147.9945637 -0.880942E-06 0.199E-03 0.69 4.5 T 7 -147.9945635 0.228736E-06 0.311E-03 0.68 2.9 T 8 -147.9945638 -0.367159E-06 0.880E-04 0.69 10.2 T 9 -147.9945638 -0.142373E-08 0.642E-04 0.69 13.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.089 sec * total energy : -146.0351141 Eh change -0.1915170E-03 Eh gradient norm : 0.0042277 Eh/α predicted -0.1448075E-03 ( -24.39%) displ. norm : 0.3156632 α lambda -0.2003706E-03 maximum displ.: 0.1483997 α in ANC's #14, #17, #19, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -147.9941790 -0.147994E+03 0.443E-02 0.68 0.0 T 2 -147.9940119 0.167121E-03 0.986E-02 0.70 1.0 T 3 -147.9942166 -0.204709E-03 0.241E-02 0.69 1.0 T 4 -147.9942009 0.156748E-04 0.227E-02 0.68 1.0 T 5 -147.9942190 -0.180885E-04 0.989E-03 0.69 1.0 T 6 -147.9942211 -0.211665E-05 0.445E-03 0.69 2.0 T 7 -147.9942213 -0.187455E-06 0.176E-03 0.69 5.1 T 8 -147.9942213 -0.378537E-07 0.945E-04 0.69 9.5 T 9 -147.9942213 -0.118112E-07 0.644E-04 0.69 13.9 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.103 sec * total energy : -146.0352528 Eh change -0.1386953E-03 Eh gradient norm : 0.0044404 Eh/α predicted -0.1101717E-03 ( -20.57%) displ. norm : 0.2826512 α lambda -0.1783494E-03 maximum displ.: 0.1348173 α in ANC's #14, #17, #11, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -147.9957936 -0.147996E+03 0.374E-02 0.68 0.0 T 2 -147.9957797 0.138583E-04 0.557E-02 0.69 1.0 T 3 -147.9958019 -0.221625E-04 0.205E-02 0.68 1.0 T 4 -147.9958020 -0.129828E-06 0.218E-02 0.68 1.0 T 5 -147.9958041 -0.212008E-05 0.810E-03 0.68 1.1 T 6 -147.9958048 -0.674382E-06 0.270E-03 0.68 3.3 T 7 -147.9958050 -0.221453E-06 0.152E-03 0.68 5.9 T 8 -147.9958051 -0.715462E-07 0.114E-03 0.68 7.9 T 9 -147.9958051 -0.438484E-08 0.443E-04 0.68 20.2 T 10 -147.9958051 -0.518651E-08 0.153E-04 0.68 58.5 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.093 sec * total energy : -146.0353507 Eh change -0.9793685E-04 Eh gradient norm : 0.0065275 Eh/α predicted -0.9630023E-04 ( -1.67%) displ. norm : 0.2158678 α lambda -0.1317720E-03 maximum displ.: 0.1051829 α in ANC's #14, #11, #17, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -147.9943820 -0.147994E+03 0.298E-02 0.68 0.0 T 2 -147.9942488 0.133106E-03 0.810E-02 0.69 1.0 T 3 -147.9944047 -0.155899E-03 0.150E-02 0.69 1.0 T 4 -147.9944060 -0.127338E-05 0.136E-02 0.68 1.0 T 5 -147.9944117 -0.571192E-05 0.785E-03 0.68 1.1 T 6 -147.9944117 -0.141085E-07 0.430E-03 0.69 2.1 T 7 -147.9944124 -0.655390E-06 0.683E-04 0.68 13.1 T 8 -147.9944124 0.177670E-08 0.559E-04 0.68 16.0 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.085 sec * total energy : -146.0354353 Eh change -0.8459062E-04 Eh gradient norm : 0.0040943 Eh/α predicted -0.6895709E-04 ( -18.48%) displ. norm : 0.1530475 α lambda -0.1053195E-03 maximum displ.: 0.0637962 α in ANC's #14, #11, #51, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -147.9938038 -0.147994E+03 0.208E-02 0.68 0.0 T 2 -147.9937716 0.321193E-04 0.489E-02 0.69 1.0 T 3 -147.9938145 -0.428126E-04 0.115E-02 0.68 1.0 T 4 -147.9938150 -0.583929E-06 0.822E-03 0.68 1.1 T 5 -147.9938153 -0.212872E-06 0.555E-03 0.68 1.6 T 6 -147.9938152 0.135637E-07 0.405E-03 0.68 2.2 T 7 -147.9938158 -0.594060E-06 0.721E-04 0.68 12.4 T 8 -147.9938158 -0.818585E-08 0.457E-04 0.68 19.6 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.093 sec * total energy : -146.0355133 Eh change -0.7798983E-04 Eh gradient norm : 0.0024162 Eh/α predicted -0.5389383E-04 ( -30.90%) displ. norm : 0.1901011 α lambda -0.9869711E-04 maximum displ.: 0.0721328 α in ANC's #11, #14, #5, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -147.9934232 -0.147993E+03 0.225E-02 0.69 0.0 T 2 -147.9934110 0.121832E-04 0.348E-02 0.68 1.0 T 3 -147.9934302 -0.191400E-04 0.170E-02 0.68 1.0 T 4 -147.9934315 -0.130751E-05 0.125E-02 0.68 1.0 T 5 -147.9934319 -0.455236E-06 0.467E-03 0.68 1.9 T 6 -147.9934325 -0.563020E-06 0.156E-03 0.68 5.7 T 7 -147.9934325 0.341262E-08 0.186E-03 0.68 4.8 T 8 -147.9934326 -0.822616E-07 0.522E-04 0.68 17.1 T 9 -147.9934326 0.365884E-08 0.538E-04 0.68 16.6 T SCC iter. ... 0 min, 0.152 sec gradient ... 0 min, 0.090 sec * total energy : -146.0355793 Eh change -0.6597058E-04 Eh gradient norm : 0.0029343 Eh/α predicted -0.5113490E-04 ( -22.49%) displ. norm : 0.1740661 α lambda -0.6192361E-04 maximum displ.: 0.0734379 α in ANC's #11, #14, #5, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -147.9925526 -0.147993E+03 0.199E-02 0.68 0.0 T 2 -147.9925100 0.426594E-04 0.569E-02 0.68 1.0 T 3 -147.9925599 -0.498950E-04 0.909E-03 0.68 1.0 T 4 -147.9925593 0.614710E-06 0.101E-02 0.68 1.0 T 5 -147.9925602 -0.900842E-06 0.658E-03 0.68 1.4 T 6 -147.9925611 -0.960388E-06 0.249E-03 0.68 3.6 T 7 -147.9925613 -0.204077E-06 0.624E-04 0.68 14.3 T 8 -147.9925613 -0.822268E-09 0.508E-04 0.68 17.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.097 sec * total energy : -146.0356243 Eh change -0.4498121E-04 Eh gradient norm : 0.0039698 Eh/α predicted -0.3190167E-04 ( -29.08%) displ. norm : 0.2292967 α lambda -0.7810735E-04 maximum displ.: 0.1016200 α in ANC's #11, #14, #5, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -147.9941228 -0.147994E+03 0.219E-02 0.68 0.0 T 2 -147.9940633 0.594468E-04 0.550E-02 0.67 1.0 T 3 -147.9941319 -0.685898E-04 0.107E-02 0.68 1.0 T 4 -147.9941222 0.967532E-05 0.164E-02 0.68 1.0 T 5 -147.9941343 -0.120925E-04 0.484E-03 0.68 1.8 T 6 -147.9941349 -0.534388E-06 0.207E-03 0.68 4.3 T 7 -147.9941349 -0.426538E-07 0.733E-04 0.68 12.2 T 8 -147.9941349 -0.370204E-08 0.433E-04 0.68 20.7 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.088 sec * total energy : -146.0356765 Eh change -0.5220668E-04 Eh gradient norm : 0.0024648 Eh/α predicted -0.4110914E-04 ( -21.26%) displ. norm : 0.2531304 α lambda -0.6260469E-04 maximum displ.: 0.1124612 α in ANC's #11, #14, #5, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -147.9931278 -0.147993E+03 0.254E-02 0.67 0.0 T 2 -147.9930589 0.689153E-04 0.658E-02 0.68 1.0 T 3 -147.9931396 -0.806665E-04 0.114E-02 0.68 1.0 T 4 -147.9931285 0.111078E-04 0.192E-02 0.67 1.0 T 5 -147.9931409 -0.124224E-04 0.817E-03 0.67 1.1 T 6 -147.9931425 -0.157185E-05 0.192E-03 0.68 4.7 T 7 -147.9931425 -0.414492E-07 0.834E-04 0.68 10.7 T 8 -147.9931425 -0.638423E-08 0.620E-04 0.68 14.4 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.094 sec * total energy : -146.0357148 Eh change -0.3838714E-04 Eh gradient norm : 0.0028748 Eh/α predicted -0.3330964E-04 ( -13.23%) displ. norm : 0.1720450 α lambda -0.6011114E-04 maximum displ.: 0.0842080 α in ANC's #11, #5, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -147.9956882 -0.147996E+03 0.141E-02 0.67 0.0 T 2 -147.9956881 0.109070E-06 0.144E-02 0.68 1.0 T 3 -147.9956898 -0.171200E-05 0.105E-02 0.68 1.0 T 4 -147.9956896 0.204026E-06 0.552E-03 0.67 1.6 T 5 -147.9956903 -0.722721E-06 0.320E-03 0.68 2.8 T 6 -147.9956904 -0.766331E-07 0.106E-03 0.68 8.5 T 7 -147.9956904 -0.191390E-07 0.813E-04 0.68 11.0 T 8 -147.9956904 -0.621964E-08 0.359E-04 0.68 24.9 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.109 sec * total energy : -146.0357485 Eh change -0.3360458E-04 Eh gradient norm : 0.0030237 Eh/α predicted -0.3094594E-04 ( -7.91%) displ. norm : 0.1916764 α lambda -0.4715570E-04 maximum displ.: 0.0955407 α in ANC's #11, #5, #14, ... * RMSD in coord.: 0.3076513 α energy gain -0.2709626E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.2000401664121162E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.012027 0.012033 0.012051 0.012076 0.012130 0.012293 0.012380 0.012433 0.012493 0.012578 0.012618 Highest eigenvalues 1.427636 1.442726 1.452784 1.459573 1.484415 2.394273 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -147.9952698 -0.147995E+03 0.160E-02 0.68 0.0 T 2 -147.9952678 0.195499E-05 0.217E-02 0.68 1.0 T 3 -147.9952702 -0.241584E-05 0.915E-03 0.68 1.0 T 4 -147.9952692 0.104928E-05 0.124E-02 0.68 1.0 T 5 -147.9952706 -0.143365E-05 0.161E-03 0.68 5.6 T 6 -147.9952706 -0.310173E-07 0.894E-04 0.68 10.0 T 7 -147.9952707 -0.625053E-08 0.536E-04 0.68 16.7 T SCC iter. ... 0 min, 0.114 sec gradient ... 0 min, 0.089 sec * total energy : -146.0357846 Eh change -0.3611573E-04 Eh gradient norm : 0.0023137 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0382499 α lambda -0.5254364E-05 maximum displ.: 0.0171593 α in ANC's #1, #9, #20, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -147.9947826 -0.147995E+03 0.929E-03 0.68 0.0 T 2 -147.9947714 0.112031E-04 0.268E-02 0.68 1.0 T 3 -147.9947844 -0.129431E-04 0.426E-03 0.68 2.1 T 4 -147.9947845 -0.165259E-06 0.374E-03 0.68 2.4 T 5 -147.9947847 -0.144423E-06 0.235E-03 0.68 3.8 T 6 -147.9947848 -0.146845E-06 0.787E-04 0.68 11.4 T 7 -147.9947848 -0.594844E-08 0.223E-04 0.68 40.1 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.088 sec * total energy : -146.0358083 Eh change -0.2377374E-04 Eh gradient norm : 0.0010670 Eh/α predicted -0.1493350E-04 ( -37.18%) displ. norm : 0.1466613 α lambda -0.4807853E-04 maximum displ.: 0.0556369 α in ANC's #9, #1, #2, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -147.9935310 -0.147994E+03 0.216E-02 0.68 0.0 T 2 -147.9934685 0.625090E-04 0.594E-02 0.69 1.0 T 3 -147.9935407 -0.721748E-04 0.108E-02 0.68 1.0 T 4 -147.9935408 -0.946581E-07 0.104E-02 0.68 1.0 T 5 -147.9935430 -0.225421E-05 0.494E-03 0.68 1.8 T 6 -147.9935438 -0.809447E-06 0.200E-03 0.68 4.5 T 7 -147.9935439 -0.273501E-07 0.778E-04 0.68 11.5 T 8 -147.9935439 0.658804E-08 0.628E-04 0.68 14.3 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.099 sec * total energy : -146.0358359 Eh change -0.2760570E-04 Eh gradient norm : 0.0028303 Eh/α predicted -0.2426935E-04 ( -12.09%) displ. norm : 0.0741201 α lambda -0.3993830E-04 maximum displ.: 0.0309092 α in ANC's #9, #2, #15, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -147.9933159 -0.147993E+03 0.230E-02 0.68 0.0 T 2 -147.9933020 0.139096E-04 0.437E-02 0.67 1.0 T 3 -147.9933203 -0.182680E-04 0.119E-02 0.68 1.0 T 4 -147.9933202 0.102801E-06 0.129E-02 0.68 1.0 T 5 -147.9933207 -0.507356E-06 0.485E-03 0.68 1.8 T 6 -147.9933212 -0.522777E-06 0.969E-04 0.68 9.2 T 7 -147.9933212 0.132235E-08 0.726E-04 0.68 12.3 T SCC iter. ... 0 min, 0.130 sec gradient ... 0 min, 0.106 sec * total energy : -146.0358295 Eh change 0.6467017E-05 Eh gradient norm : 0.0046068 Eh/α predicted -0.2008033E-04 (-410.50%) displ. norm : 0.0283237 α lambda -0.5367049E-04 maximum displ.: 0.0109162 α in ANC's #39, #29, #33, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -147.9941736 -0.147994E+03 0.147E-02 0.68 0.0 T 2 -147.9941645 0.906204E-05 0.298E-02 0.68 1.0 T 3 -147.9941761 -0.116565E-04 0.807E-03 0.68 1.1 T 4 -147.9941762 -0.386646E-07 0.810E-03 0.68 1.1 T 5 -147.9941763 -0.874345E-07 0.280E-03 0.68 3.2 T 6 -147.9941765 -0.240178E-06 0.104E-03 0.68 8.6 T 7 -147.9941765 -0.325309E-07 0.296E-04 0.68 30.2 T 8 -147.9941765 -0.317783E-09 0.220E-04 0.68 40.7 T SCC iter. ... 0 min, 0.138 sec gradient ... 0 min, 0.096 sec * total energy : -146.0358630 Eh change -0.3356569E-04 Eh gradient norm : 0.0014062 Eh/α predicted -0.2685840E-04 ( -19.98%) displ. norm : 0.0775615 α lambda -0.1883056E-04 maximum displ.: 0.0294036 α in ANC's #9, #2, #5, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -147.9947178 -0.147995E+03 0.100E-02 0.68 0.0 T 2 -147.9947112 0.653181E-05 0.206E-02 0.68 1.0 T 3 -147.9947194 -0.814004E-05 0.540E-03 0.68 1.7 T 4 -147.9947181 0.122452E-05 0.706E-03 0.68 1.3 T 5 -147.9947193 -0.115430E-05 0.326E-03 0.68 2.7 T 6 -147.9947195 -0.249562E-06 0.129E-03 0.68 6.9 T 7 -147.9947196 -0.450620E-07 0.417E-04 0.68 21.5 T 8 -147.9947196 -0.213680E-08 0.232E-04 0.68 38.6 T SCC iter. ... 0 min, 0.129 sec gradient ... 0 min, 0.116 sec * total energy : -146.0358813 Eh change -0.1827283E-04 Eh gradient norm : 0.0011899 Eh/α predicted -0.9444145E-05 ( -48.32%) displ. norm : 0.1623821 α lambda -0.2063101E-04 maximum displ.: 0.0673509 α in ANC's #9, #2, #5, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -147.9946819 -0.147995E+03 0.156E-02 0.68 0.0 T 2 -147.9946683 0.136304E-04 0.323E-02 0.68 1.0 T 3 -147.9946846 -0.163475E-04 0.840E-03 0.68 1.1 T 4 -147.9946837 0.959002E-06 0.966E-03 0.68 1.0 T 5 -147.9946842 -0.515213E-06 0.504E-03 0.68 1.8 T 6 -147.9946849 -0.695714E-06 0.133E-03 0.68 6.7 T 7 -147.9946849 -0.185467E-07 0.745E-04 0.68 12.0 T 8 -147.9946849 -0.465124E-08 0.489E-04 0.68 18.3 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.105 sec * total energy : -146.0359007 Eh change -0.1940012E-04 Eh gradient norm : 0.0016202 Eh/α predicted -0.1043849E-04 ( -46.19%) displ. norm : 0.2230238 α lambda -0.2419498E-04 maximum displ.: 0.0913706 α in ANC's #9, #2, #5, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -147.9942723 -0.147994E+03 0.196E-02 0.68 0.0 T 2 -147.9942703 0.209167E-05 0.235E-02 0.68 1.0 T 3 -147.9942727 -0.245537E-05 0.138E-02 0.68 1.0 T 4 -147.9942728 -0.463362E-07 0.140E-02 0.68 1.0 T 5 -147.9942737 -0.961893E-06 0.242E-03 0.68 3.7 T 6 -147.9942738 -0.691406E-07 0.128E-03 0.68 7.0 T 7 -147.9942738 -0.300458E-07 0.542E-04 0.68 16.5 T 8 -147.9942738 0.125431E-08 0.367E-04 0.68 24.4 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.108 sec * total energy : -146.0359194 Eh change -0.1864055E-04 Eh gradient norm : 0.0015133 Eh/α predicted -0.1236554E-04 ( -33.66%) displ. norm : 0.1190963 α lambda -0.1549039E-04 maximum displ.: 0.0477695 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -147.9946261 -0.147995E+03 0.993E-03 0.68 0.0 T 2 -147.9946261 -0.504641E-07 0.780E-03 0.68 1.1 T 3 -147.9946262 -0.919984E-07 0.776E-03 0.68 1.2 T 4 -147.9946264 -0.150110E-06 0.527E-03 0.68 1.7 T 5 -147.9946267 -0.319651E-06 0.230E-03 0.68 3.9 T 6 -147.9946268 -0.586172E-07 0.447E-04 0.68 20.0 T 7 -147.9946268 0.360131E-08 0.611E-04 0.68 14.6 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.090 sec * total energy : -146.0359370 Eh change -0.1759103E-04 Eh gradient norm : 0.0009049 Eh/α predicted -0.7794567E-05 ( -55.69%) displ. norm : 0.2525190 α lambda -0.2763537E-04 maximum displ.: 0.1033679 α in ANC's #2, #9, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -147.9948627 -0.147995E+03 0.213E-02 0.69 0.0 T 2 -147.9948570 0.573688E-05 0.312E-02 0.68 1.0 T 3 -147.9948645 -0.749454E-05 0.137E-02 0.68 1.0 T 4 -147.9948640 0.504119E-06 0.147E-02 0.68 1.0 T 5 -147.9948655 -0.153496E-05 0.332E-03 0.68 2.7 T 6 -147.9948657 -0.258090E-06 0.958E-04 0.68 9.3 T 7 -147.9948658 -0.824042E-08 0.104E-03 0.68 8.6 T 8 -147.9948658 -0.769566E-08 0.362E-04 0.68 24.7 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.111 sec * total energy : -146.0359609 Eh change -0.2397382E-04 Eh gradient norm : 0.0015199 Eh/α predicted -0.1421421E-04 ( -40.71%) displ. norm : 0.1761585 α lambda -0.1648191E-04 maximum displ.: 0.0715027 α in ANC's #2, #13, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -147.9947179 -0.147995E+03 0.139E-02 0.68 0.0 T 2 -147.9947148 0.307444E-05 0.159E-02 0.68 1.0 T 3 -147.9947177 -0.294393E-05 0.135E-02 0.68 1.0 T 4 -147.9947185 -0.757402E-06 0.775E-03 0.68 1.2 T 5 -147.9947194 -0.885630E-06 0.347E-03 0.68 2.6 T 6 -147.9947195 -0.683210E-07 0.141E-03 0.68 6.4 T 7 -147.9947195 -0.813018E-07 0.494E-04 0.68 18.1 T 8 -147.9947195 0.840998E-09 0.340E-04 0.68 26.3 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.111 sec * total energy : -146.0359761 Eh change -0.1520317E-04 Eh gradient norm : 0.0010992 Eh/α predicted -0.8355100E-05 ( -45.04%) displ. norm : 0.1478585 α lambda -0.1487199E-04 maximum displ.: 0.0588528 α in ANC's #2, #13, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -147.9949999 -0.147995E+03 0.107E-02 0.68 0.0 T 2 -147.9949970 0.293640E-05 0.176E-02 0.68 1.0 T 3 -147.9950003 -0.333851E-05 0.656E-03 0.68 1.4 T 4 -147.9949999 0.384661E-06 0.572E-03 0.68 1.6 T 5 -147.9950005 -0.551521E-06 0.146E-03 0.68 6.1 T 6 -147.9950005 -0.394559E-08 0.731E-04 0.68 12.2 T 7 -147.9950005 -0.156649E-07 0.402E-04 0.68 22.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.105 sec * total energy : -146.0359936 Eh change -0.1747455E-04 Eh gradient norm : 0.0009836 Eh/α predicted -0.7509826E-05 ( -57.02%) displ. norm : 0.3229604 α lambda -0.2875886E-04 maximum displ.: 0.1345722 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -147.9943844 -0.147994E+03 0.200E-02 0.68 0.0 T 2 -147.9943781 0.633223E-05 0.283E-02 0.68 1.0 T 3 -147.9943852 -0.708290E-05 0.136E-02 0.68 1.0 T 4 -147.9943851 0.463584E-07 0.124E-02 0.68 1.0 T 5 -147.9943859 -0.719146E-06 0.381E-03 0.68 2.3 T 6 -147.9943861 -0.263374E-06 0.716E-04 0.68 12.5 T 7 -147.9943861 -0.435017E-08 0.487E-04 0.68 18.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.107 sec * total energy : -146.0360212 Eh change -0.2756892E-04 Eh gradient norm : 0.0017378 Eh/α predicted -0.1504650E-04 ( -45.42%) displ. norm : 0.1724142 α lambda -0.1658270E-04 maximum displ.: 0.0667964 α in ANC's #2, #4, #13, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -147.9947114 -0.147995E+03 0.119E-02 0.67 0.0 T 2 -147.9947090 0.237744E-05 0.147E-02 0.68 1.0 T 3 -147.9947116 -0.262106E-05 0.105E-02 0.68 1.0 T 4 -147.9947123 -0.660113E-06 0.736E-03 0.68 1.2 T 5 -147.9947126 -0.271471E-06 0.225E-03 0.68 4.0 T 6 -147.9947126 -0.657365E-07 0.984E-04 0.68 9.1 T 7 -147.9947127 -0.328451E-07 0.452E-04 0.68 19.8 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.109 sec * total energy : -146.0360382 Eh change -0.1699393E-04 Eh gradient norm : 0.0011444 Eh/α predicted -0.8401421E-05 ( -50.56%) displ. norm : 0.2313907 α lambda -0.1483463E-04 maximum displ.: 0.1021173 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -147.9942212 -0.147994E+03 0.162E-02 0.68 0.0 T 2 -147.9942113 0.986976E-05 0.261E-02 0.68 1.0 T 3 -147.9942228 -0.114540E-04 0.123E-02 0.68 1.0 T 4 -147.9942214 0.133231E-05 0.880E-03 0.68 1.0 T 5 -147.9942234 -0.195662E-05 0.387E-03 0.68 2.3 T 6 -147.9942235 -0.790963E-07 0.187E-03 0.68 4.8 T 7 -147.9942236 -0.137258E-06 0.435E-04 0.68 20.6 T 8 -147.9942236 -0.301137E-08 0.280E-04 0.68 32.0 T SCC iter. ... 0 min, 0.140 sec gradient ... 0 min, 0.109 sec * total energy : -146.0360539 Eh change -0.1576225E-04 Eh gradient norm : 0.0008218 Eh/α predicted -0.7594482E-05 ( -51.82%) displ. norm : 0.1639735 α lambda -0.1287917E-04 maximum displ.: 0.0717788 α in ANC's #2, #4, #5, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -147.9949304 -0.147995E+03 0.168E-02 0.68 0.0 T 2 -147.9949023 0.280418E-04 0.423E-02 0.68 1.0 T 3 -147.9949351 -0.328180E-04 0.675E-03 0.68 1.3 T 4 -147.9949305 0.465805E-05 0.109E-02 0.68 1.0 T 5 -147.9949357 -0.516986E-05 0.389E-03 0.68 2.3 T 6 -147.9949357 -0.103297E-07 0.176E-03 0.68 5.1 T 7 -147.9949358 -0.137681E-06 0.548E-04 0.68 16.3 T 8 -147.9949358 -0.858915E-08 0.247E-04 0.68 36.2 T SCC iter. ... 0 min, 0.148 sec gradient ... 0 min, 0.107 sec * total energy : -146.0360652 Eh change -0.1122437E-04 Eh gradient norm : 0.0006186 Eh/α predicted -0.6520538E-05 ( -41.91%) displ. norm : 0.1950197 α lambda -0.7311304E-05 maximum displ.: 0.0891752 α in ANC's #2, #4, #9, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -147.9941816 -0.147994E+03 0.120E-02 0.68 0.0 T 2 -147.9941752 0.636659E-05 0.201E-02 0.68 1.0 T 3 -147.9941827 -0.751894E-05 0.763E-03 0.68 1.2 T 4 -147.9941789 0.380996E-05 0.980E-03 0.68 1.0 T 5 -147.9941828 -0.390919E-05 0.201E-03 0.68 4.5 T 6 -147.9941829 -0.559614E-07 0.576E-04 0.68 15.5 T 7 -147.9941829 -0.572732E-08 0.255E-04 0.68 35.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.090 sec * total energy : -146.0360716 Eh change -0.6405582E-05 Eh gradient norm : 0.0009390 Eh/α predicted -0.3720526E-05 ( -41.92%) displ. norm : 0.0827809 α lambda -0.4821633E-05 maximum displ.: 0.0378493 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -147.9946944 -0.147995E+03 0.537E-03 0.68 0.0 T 2 -147.9946936 0.814638E-06 0.904E-03 0.68 1.0 T 3 -147.9946947 -0.111179E-05 0.328E-03 0.68 2.7 T 4 -147.9946946 0.130725E-06 0.322E-03 0.68 2.8 T 5 -147.9946947 -0.125483E-06 0.189E-03 0.68 4.7 T 6 -147.9946948 -0.584202E-07 0.364E-04 0.68 24.6 T 7 -147.9946948 -0.164113E-08 0.160E-04 0.68 55.8 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.097 sec * total energy : -146.0360769 Eh change -0.5370090E-05 Eh gradient norm : 0.0005731 Eh/α predicted -0.2421482E-05 ( -54.91%) displ. norm : 0.1035101 α lambda -0.5074073E-05 maximum displ.: 0.0500892 α in ANC's #4, #2, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -147.9949562 -0.147995E+03 0.659E-03 0.68 0.0 T 2 -147.9949559 0.239561E-06 0.779E-03 0.68 1.1 T 3 -147.9949564 -0.413544E-06 0.490E-03 0.68 1.8 T 4 -147.9949564 -0.554514E-07 0.378E-03 0.68 2.4 T 5 -147.9949565 -0.571899E-07 0.197E-03 0.68 4.5 T 6 -147.9949565 -0.547501E-07 0.220E-04 0.68 40.7 T 7 -147.9949565 -0.444516E-10 0.195E-04 0.68 46.0 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.113 sec * total energy : -146.0360818 Eh change -0.4850772E-05 Eh gradient norm : 0.0003687 Eh/α predicted -0.2554097E-05 ( -47.35%) displ. norm : 0.0997794 α lambda 0.1247585E-05 maximum displ.: 0.0482218 α in ANC's #4, #2, #3, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 39 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0274296 Eh -17.2123 kcal/mol total RMSD : 0.4504461 a0 0.2384 Å total power (kW/mol): -1.8465734 (step) -6.2104 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 11.596 sec optimizer setup ... 0 min, 0.001 sec ( 0.007%) model hessian ... 0 min, 0.310 sec ( 2.672%) ANC generation ... 0 min, 0.046 sec ( 0.395%) coordinate transformation ... 0 min, 0.004 sec ( 0.038%) single point calculation ... 0 min, 11.149 sec ( 96.142%) optimization log ... 0 min, 0.063 sec ( 0.545%) hessian update ... 0 min, 0.007 sec ( 0.056%) rational function ... 0 min, 0.013 sec ( 0.111%) ================ final structure: ================ 125 xtb: 6.5.1 (b24c23e) N -3.17973683827861 -3.23597725907108 1.94378967331950 C -3.36746469468289 -4.16901031329791 0.85282384964565 C -2.87280607122450 -5.56163111494111 1.24825030930999 N -3.42980824181277 -5.93271362170975 2.54142095771008 C -4.85904151732137 -6.22614006022004 2.43847741974051 C -5.50190558953739 -5.89391736120306 3.78057455275446 N -5.19432893078779 -4.52357708527233 4.12494677676780 Mo -3.23101846591893 -4.13565978429155 3.81225477789083 N -2.53971916544275 -5.67541293248045 5.11615756270348 C -1.80567443604291 -6.58095409138419 4.27430873637510 C -2.71783581973482 -7.07284484005149 3.13813711328539 H -1.41973125649557 -7.45901926528885 4.80763381918397 H -0.93507143508748 -6.07377593293513 3.82913151454477 H -3.44843899480335 -7.75980706128707 3.57309296033698 H -2.14492510896551 -7.61860285150258 2.37765775245976 H -6.57698093279388 -6.10233517918899 3.70694060246259 H -5.09328708566114 -6.57238499555552 4.54594879142753 H -5.30429544947574 -5.57353356313765 1.68676770100071 H -5.03131796706044 -7.27194639378775 2.14265707670064 H -2.81135196970743 -3.87810240128349 -0.04680960210312 H -4.43062013993557 -4.22577483863424 0.55216281006465 H -1.78457411546870 -5.52007508815601 1.35564643920817 H -3.12938912830769 -6.30160349952944 0.47220989815469 C -4.00927363014961 -1.29279640895836 0.67228335374449 C -2.83132998564871 -1.90329454249104 1.47246483769100 C -2.58800223869432 -0.98042450032282 2.66997148097786 C -1.58601372777843 -1.81620145095278 0.53446954074923 C -0.33929354762035 -2.54856389580661 1.01898174757134 C 0.78385101138054 -2.57164515776062 -0.02483265680620 C 0.53890337474594 -3.60033525781543 -1.12849310443759 C 1.55676499883779 -3.43134134348154 -2.26341537570940 C 2.92000733656883 -2.97103505518910 -1.73139059041421 C 3.14178538635341 -3.50232876618942 -0.31951324084925 C 2.13032513610768 -2.88085813455719 0.65213675059384 C -5.92695319246976 -2.39235068890372 5.05032612399136 C -6.35792562624765 -3.79107586378270 4.59459056160523 C -7.05837533037295 -4.47175668166937 5.79775791193319 C -7.44523747414110 -3.62035397144764 3.48932274331813 C -6.94879715126428 -2.84661910287948 2.27278792222459 C -7.82613877728925 -2.96928833034159 1.01806860606368 C -9.29028932680694 -2.62343087107918 1.29252584954451 C -10.06232980354552 -2.46101735630597 -0.02292953586804 C -9.54855954395716 -3.42503259765959 -1.10102214236188 C -8.98765745596349 -4.68872885415746 -0.45814847424688 C -7.73719407419608 -4.35878827118611 0.36571937178844 C -3.50510615193476 -5.02904018364006 7.24752726237980 C -2.66149544282476 -6.07346779863337 6.50063714502275 C -3.39024522250603 -7.43498318136722 6.66172814267535 C -1.28195669874034 -6.21368346843545 7.21388469359237 C -0.38286607883814 -4.98805503763880 7.05792290590747 C 1.10470148953558 -5.28483800962077 7.26810825706774 C 1.41828038621791 -5.68518304271943 8.71098246529769 C 2.90835921877831 -5.96630622983884 8.88905611205021 C 3.73872596227050 -4.74878035460120 8.49436747569818 C 3.43351901225011 -4.34498878004545 7.05504887318883 C 1.94361248235911 -4.06335929108481 6.88466155900959 H -4.89455162420206 -1.24064087540724 1.29829278845439 H -4.23963097592010 -1.89039066458755 -0.20573901523394 H -3.75412757746211 -0.28812324203069 0.34253251690655 H -2.38854649174862 0.03249716993763 2.32645964116608 H -1.73576916682823 -1.32773538524568 3.24529475363660 H -3.47805103027605 -0.96522465405497 3.29541637433196 H -1.85432846520386 -2.18224072045200 -0.45832486737435 H -1.34624230868161 -0.75699516382711 0.41526259131464 H -0.59772090579566 -3.57263784948082 1.29244700272844 H 0.03543606582113 -2.06201456130282 1.92145743228410 H 0.83672989314571 -1.58049332564394 -0.48887600289133 H -0.47027184755447 -3.50145531889758 -1.53127929033095 H 0.62000388844961 -4.59966086827690 -0.69524859739966 H 1.66525977112818 -4.38228280164822 -2.78961887966607 H 1.18636860349056 -2.69974935063585 -2.98475537149070 H 2.96509161246966 -1.88043775481679 -1.70728126575599 H 3.71468601433612 -3.31732728151140 -2.39513607833305 H 3.03487536204038 -4.58887664876902 -0.33089129645916 H 4.15717969863002 -3.27823684836613 0.01327412307301 H 1.96301653158297 -3.56488348426232 1.48715364804343 H 2.53680429347221 -1.95683059929444 1.06884452412158 H -5.42637886443527 -2.44730704622247 6.01419468211109 H -5.24887634008430 -1.97248912858737 4.31025369166948 H -6.79482331044568 -1.74473969675283 5.15390598245011 H -7.81675372653835 -3.80610632486904 6.20454684250631 H -6.34134894469911 -4.69590099479117 6.58300891377000 H -7.54652668415398 -5.39968779710112 5.50948793993751 H -8.29876218941868 -3.10614431466693 3.93567327672679 H -7.79634744522101 -4.60464594159734 3.17740233153890 H -6.88660373539025 -1.78756416750037 2.53333607001264 H -5.93691615083839 -3.19194352833108 2.04330312192311 H -7.44794429855962 -2.23189381745136 0.30001173428386 H -9.35308401977133 -1.69903482167754 1.87017741404739 H -9.73979736387710 -3.41655386166028 1.89142553746982 H -9.96596309526047 -1.43469030043267 -0.38336227584370 H -11.12325303767745 -2.64273695671356 0.16230142937808 H -10.35713690166922 -3.67833892997467 -1.78950409849892 H -8.75836714047300 -2.94887155517067 -1.68544928125486 H -9.75472019396399 -5.13055987296583 0.18112845726520 H -8.73884616665868 -5.42456123781273 -1.22605578827618 H -6.85688808405150 -4.38858090858766 -0.28167379876487 H -7.60568039704137 -5.12578031726668 1.13072557736716 H -4.01840919952954 -5.48323718960572 8.09244776721815 H -2.87927548871203 -4.22829672420121 7.63459760172573 H -4.23742305174782 -4.62917279273375 6.54803330083354 H -2.91151573736604 -8.22018306876491 6.08210860726033 H -3.38218291276386 -7.73818025473369 7.70682523802552 H -4.42490504543462 -7.34512072984497 6.33825485088901 H -1.46707966983389 -6.41459353110479 8.27105296946357 H -0.76053059977681 -7.08098162892297 6.80370106631987 H -0.68156723602737 -4.20614163047463 7.76170296865661 H -0.51375603966219 -4.59955250960223 6.04640601609869 H 1.38746953563292 -6.11327001709495 6.60763925724515 H 1.12006826855488 -4.87388903843817 9.38030618099193 H 0.84500868549258 -6.57304352062696 8.98419934562560 H 3.11219996918314 -6.23579958009133 9.92817521385461 H 3.19213711735871 -6.81512155168433 8.26178188129448 H 4.80268015928871 -4.97138449533471 8.60315386251210 H 3.50020360377242 -3.91663345525441 9.16127844033869 H 4.01149531297891 -3.45845105520787 6.78435111127343 H 3.72726526004992 -5.15344491970429 6.38121365405786 H 1.72841042116400 -3.78572414698362 5.85036482450147 H 1.66059802354106 -3.22032965446006 7.52100463040600 N -2.84625661379539 -2.36393130205514 5.47496721751414 H -1.82950541019159 -2.34466219991904 5.41524350059171 H -3.09195344736060 -2.72010386703760 6.39175145490189 H -3.18833164439882 -1.41082280334158 5.40333903489861 N -1.42386605331432 -3.78611101732894 3.79299227960061 N -0.37538841760477 -3.41341355192151 4.05848516704066 Bond Distances (Angstroems) --------------------------- N1-C2=1.4478 N1-Mo8=2.0744 N1-C25=1.4559 C2-N1=1.4478 C2-C3=1.5299 C2-H20=1.0969 C2-H21=1.1063 C3-C2=1.5299 C3-N4=1.4561 C3-H22=1.0943 C3-H23=1.1026 N4-C3=1.4561 N4-C5=1.4627 N4-Mo8=2.2100 N4-C11=1.4707 C5-N4=1.4627 C5-C6=1.5248 C5-H18=1.0905 C5-H19=1.1004 C6-C5=1.5248 C6-N7=1.4460 C6-Mo8=2.8722 C6-H16=1.0976 C6-H17=1.1014 N7-C6=1.4460 N7-Mo8=2.0255 N7-C36=1.4530 Mo8-N1=2.0744 Mo8-N4=2.2100 Mo8-C6=2.8722 Mo8-N7=2.0255 Mo8-N9=2.1328 Mo8-C10=2.8679 Mo8-N120=2.4600 Mo8-N124=1.8407 N9-Mo8=2.1328 N9-C10=1.4379 N9-C47=1.4457 C10-Mo8=2.8679 C10-N9=1.4379 C10-C11=1.5378 C10-H12=1.0974 C10-H13=1.1015 C11-N4=1.4707 C11-C10=1.5378 C11-H14=1.0931 C11-H15=1.0975 H12-C10=1.0974 H13-C10=1.1015 H14-C11=1.0931 H15-C11=1.0975 H16-C6=1.0976 H17-C6=1.1014 H18-C5=1.0905 H19-C5=1.1004 H20-C2=1.0969 H21-C2=1.1063 H22-C3=1.0943 H23-C3=1.1026 C24-C25=1.5494 C24-H57=1.0855 C24-H58=1.0868 C24-H59=1.0878 C25-N1=1.4559 C25-C24=1.5494 C25-C26=1.5313 C25-C27=1.5615 C26-C25=1.5313 C26-H60=1.0880 C26-H61=1.0853 C26-H62=1.0879 C27-C25=1.5615 C27-C28=1.5249 C27-H63=1.0916 C27-H64=1.0925 C28-C27=1.5249 C28-C29=1.5335 C28-H65=1.0910 C28-H66=1.0916 C29-C28=1.5335 C29-C30=1.5285 C29-C34=1.5385 C29-H67=1.0957 C30-C29=1.5285 C30-C31=1.5338 C30-H68=1.0911 C30-H69=1.0922 C31-C30=1.5338 C31-C32=1.5341 C31-H70=1.0922 C31-H71=1.0921 C32-C31=1.5341 C32-C33=1.5247 C32-H72=1.0918 C32-H73=1.0918 C33-C32=1.5247 C33-C34=1.5341 C33-H74=1.0919 C33-H75=1.0918 C34-C29=1.5385 C34-C33=1.5341 C34-H76=1.0923 C34-H77=1.0921 C35-C36=1.5329 C35-H78=1.0875 C35-H79=1.0880 C35-H80=1.0878 C36-N7=1.4530 C36-C35=1.5329 C36-C37=1.5497 C36-C38=1.5598 C37-C36=1.5497 C37-H81=1.0880 C37-H82=1.0867 C37-H83=1.0874 C38-C36=1.5598 C38-C39=1.5248 C38-H84=1.0919 C38-H85=1.0906 C39-C38=1.5248 C39-C40=1.5359 C39-H86=1.0924 C39-H87=1.0935 C40-C39=1.5359 C40-C41=1.5293 C40-C45=1.5376 C40-H88=1.0965 C41-C40=1.5293 C41-C42=1.5339 C41-H89=1.0918 C41-H90=1.0908 C42-C41=1.5339 C42-C43=1.5348 C42-H91=1.0920 C42-H92=1.0922 C43-C42=1.5348 C43-C44=1.5247 C43-H93=1.0918 C43-H94=1.0921 C44-C43=1.5247 C44-C45=1.5334 C44-H95=1.0919 C44-H96=1.0923 C45-C40=1.5376 C45-C44=1.5334 C45-H97=1.0931 C45-H98=1.0912 C46-C47=1.5363 C46-H99=1.0880 C46-H100=1.0875 C46-H101=1.0888 C47-N9=1.4457 C47-C46=1.5363 C47-C48=1.5527 C47-C49=1.5593 C48-C47=1.5527 C48-H102=1.0871 C48-H103=1.0882 C48-H104=1.0878 C49-C47=1.5593 C49-C50=1.5280 C49-H105=1.0919 C49-H106=1.0919 C50-C49=1.5280 C50-C51=1.5314 C50-H107=1.0936 C50-H108=1.0914 C51-C50=1.5314 C51-C52=1.5299 C51-C56=1.5306 C51-H109=1.0966 C52-C51=1.5299 C52-C53=1.5268 C52-H110=1.0932 C52-H111=1.0916 C53-C52=1.5268 C53-C54=1.5257 C53-H112=1.0927 C53-H113=1.0929 C54-C53=1.5257 C54-C55=1.5257 C54-H114=1.0924 C54-H115=1.0928 C55-C54=1.5257 C55-C56=1.5258 C55-H116=1.0924 C55-H117=1.0927 C56-C51=1.5306 C56-C55=1.5258 C56-H118=1.0923 C56-H119=1.0935 H57-C24=1.0855 H58-C24=1.0868 H59-C24=1.0878 H60-C26=1.0880 H61-C26=1.0853 H62-C26=1.0879 H63-C27=1.0916 H64-C27=1.0925 H65-C28=1.0910 H66-C28=1.0916 H67-C29=1.0957 H68-C30=1.0911 H69-C30=1.0922 H70-C31=1.0922 H71-C31=1.0921 H72-C32=1.0918 H73-C32=1.0918 H74-C33=1.0919 H75-C33=1.0918 H76-C34=1.0923 H77-C34=1.0921 H78-C35=1.0875 H79-C35=1.0880 H80-C35=1.0878 H81-C37=1.0880 H82-C37=1.0867 H83-C37=1.0874 H84-C38=1.0919 H85-C38=1.0906 H86-C39=1.0924 H87-C39=1.0935 H88-C40=1.0965 H89-C41=1.0918 H90-C41=1.0908 H91-C42=1.0920 H92-C42=1.0922 H93-C43=1.0918 H94-C43=1.0921 H95-C44=1.0919 H96-C44=1.0923 H97-C45=1.0931 H98-C45=1.0912 H99-C46=1.0880 H100-C46=1.0875 H101-C46=1.0888 H102-C48=1.0871 H103-C48=1.0882 H104-C48=1.0878 H105-C49=1.0919 H106-C49=1.0919 H107-C50=1.0936 H108-C50=1.0914 H109-C51=1.0966 H110-C52=1.0932 H111-C52=1.0916 H112-C53=1.0927 H113-C53=1.0929 H114-C54=1.0924 H115-C54=1.0928 H116-C55=1.0924 H117-C55=1.0927 H118-C56=1.0923 H119-C56=1.0935 N120-Mo8=2.4600 N120-H121=1.0187 N120-H122=1.0138 N120-H123=1.0152 H121-N120=1.0187 H122-N120=1.0138 H123-N120=1.0152 N124-Mo8=1.8407 N124-N125=1.1440 N125-N124=1.1440 C H Rav=1.0922 sigma=0.0039 Rmin=1.0853 Rmax=1.1063 75 C C Rav=1.5349 sigma=0.0102 Rmin=1.5247 Rmax=1.5615 36 N H Rav=1.0159 sigma=0.0021 Rmin=1.0138 Rmax=1.0187 3 N C Rav=1.4529 sigma=0.0093 Rmin=1.4379 Rmax=1.4707 9 N N Rav=1.1440 sigma=0.0000 Rmin=1.1440 Rmax=1.1440 1 Mo C Rav=2.8700 sigma=0.0022 Rmin=2.8679 Rmax=2.8722 2 Mo N Rav=2.1239 sigma=0.1883 Rmin=1.8407 Rmax=2.4600 6 selected bond angles (degree) -------------------- Mo8-N1-C2=113.33 C25-N1-C2=112.15 C25-N1-Mo8=133.99 C3-C2-N1=110.48 H20-C2-N1=112.42 H20-C2-C3=106.83 H21-C2-N1=111.25 H21-C2-C3=109.53 H21-C2-H20=106.14 N4-C3-C2=109.75 H22-C3-C2=108.20 H22-C3-N4=107.63 H23-C3-C2=110.72 H23-C3-N4=111.41 H23-C3-H22=109.03 C5-N4-C3=111.25 Mo8-N4-C3=105.61 Mo8-N4-C5=106.95 C11-N4-C3=111.88 C11-N4-C5=110.25 C11-N4-Mo8=110.70 C6-C5-N4=107.84 H18-C5-N4=109.11 H18-C5-C6=107.71 H19-C5-N4=111.26 H19-C5-C6=112.19 H19-C5-H18=108.63 N7-C6-C5=109.05 Mo8-C6-C5= 79.03 Mo8-C6-N7= 41.33 H16-C6-C5=108.21 H16-C6-N7=113.85 H16-C6-Mo8=153.05 H17-C6-C5=108.72 H17-C6-N7=109.84 H17-C6-Mo8= 94.36 H17-C6-H16=107.04 Mo8-N7-C6=110.54 C36-N7-C6=112.61 C36-N7-Mo8=136.85 N4-Mo8-N1= 80.62 C6-Mo8-N1=105.97 C6-Mo8-N4= 54.88 N7-Mo8-N1=104.24 N7-Mo8-N4= 81.13 N7-Mo8-C6= 28.13 N9-Mo8-N1=148.84 N9-Mo8-N4= 78.09 N9-Mo8-C6= 79.69 N9-Mo8-N7= 94.68 C10-Mo8-N1=120.17 C10-Mo8-N4= 56.22 C10-Mo8-C6= 82.69 C10-Mo8-N7=107.07 C10-Mo8-N9= 28.94 N120-Mo8-N1=107.01 N120-Mo8-N4=171.26 N120-Mo8-C6=124.89 N120-Mo8-N7=100.67 N120-Mo8-N9= 93.21 N120-Mo8-C10=115.31 N124-Mo8-N1= 83.34 N124-Mo8-N4=103.69 N124-Mo8-C6=153.17 N124-Mo8-N7=171.72 N124-Mo8-N9= 79.94 N124-Mo8-C10= 71.07 N124-Mo8-N120= 73.55 C10-N9-Mo8=105.20 C47-N9-Mo8=139.19 C47-N9-C10=115.49 N9-C10-Mo8= 45.86 C11-C10-Mo8= 81.89 C11-C10-N9=109.34 H12-C10-Mo8=159.28 H12-C10-N9=113.51 H12-C10-C11=108.16 H13-C10-Mo8= 86.28 H13-C10-N9=110.50 H13-C10-C11=108.51 H13-C10-H12=106.67 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=331.82 C3-C2-N1-C25=144.65 H20-C2-N1-Mo8=212.58 H20-C2-N1-C25= 25.41 H21-C2-N1-Mo8= 93.70 H21-C2-N1-C25=266.53 N4-C3-C2-N1= 49.41 N4-C3-C2-H20=171.98 N4-C3-C2-H21=286.52 H22-C3-C2-N1=292.23 H22-C3-C2-H20= 54.80 H22-C3-C2-H21=169.34 H23-C3-C2-N1=172.81 H23-C3-C2-H20=295.38 H23-C3-C2-H21= 49.92 C5-N4-C3-C2= 71.80 C5-N4-C3-H22=189.34 C5-N4-C3-H23=308.81 Mo8-N4-C3-C2=316.12 Mo8-N4-C3-H22= 73.66 Mo8-N4-C3-H23=193.13 C11-N4-C3-C2=195.60 C11-N4-C3-H22=313.14 C11-N4-C3-H23= 72.62 C6-C5-N4-C3=208.94 C6-C5-N4-Mo8=323.79 C6-C5-N4-C11= 84.21 H18-C5-N4-C3=325.66 H18-C5-N4-Mo8= 80.51 H18-C5-N4-C11=200.93 H19-C5-N4-C3= 85.51 H19-C5-N4-Mo8=200.36 H19-C5-N4-C11=320.78 N7-C6-C5-N4= 55.11 N7-C6-C5-H18=297.47 N7-C6-C5-H19=177.97 Mo8-C6-C5-N4= 26.29 Mo8-C6-C5-H18=268.65 Mo8-C6-C5-H19=149.15 H16-C6-C5-N4=179.43 H16-C6-C5-H18= 61.80 H16-C6-C5-H19=302.29 H17-C6-C5-N4=295.36 H17-C6-C5-H18=177.73 H17-C6-C5-H19= 58.22 Mo8-N7-C6-C5=314.23 Mo8-N7-C6-H16=193.28 Mo8-N7-C6-H17= 73.28 C36-N7-C6-C5=134.03 C36-N7-C6-Mo8=179.81 C36-N7-C6-H16= 13.09 C36-N7-C6-H17=253.09 N4-Mo8-N1-C2= 3.27 N4-Mo8-N1-C25=192.52 C6-Mo8-N1-C2=314.10 C6-Mo8-N1-C25=143.35 N7-Mo8-N1-C2=284.99 N7-Mo8-N1-C25=114.24 N9-Mo8-N1-C2= 50.62 N9-Mo8-N1-C25=239.87 C10-Mo8-N1-C2= 44.86 C10-Mo8-N1-C25=234.11 N120-Mo8-N1-C2=178.88 N120-Mo8-N1-C25= 8.13 N124-Mo8-N1-C2=108.39 N124-Mo8-N1-C25=297.64 N1-Mo8-N4-C3= 22.79 N1-Mo8-N4-C5=264.20 N1-Mo8-N4-C11=144.08 C6-Mo8-N4-C3=139.99 C6-Mo8-N4-C5= 21.41 C6-Mo8-N4-C11=261.28 N7-Mo8-N4-C3=128.94 N7-Mo8-N4-C5= 10.36 N7-Mo8-N4-C11=250.23 N9-Mo8-N4-C3=225.68 N9-Mo8-N4-C5=107.09 N9-Mo8-N4-C11=346.96 C10-Mo8-N4-C3=246.45 C10-Mo8-N4-C5=127.86 C10-Mo8-N4-C11= 7.73 N120-Mo8-N4-C3=231.58 N120-Mo8-N4-C5=112.99 N120-Mo8-N4-C11=352.86 N124-Mo8-N4-C3=302.08 N124-Mo8-N4-C5=183.49 N124-Mo8-N4-C11= 63.36 N1-Mo8-N7-C6= 97.31 N1-Mo8-N7-C36=277.56 N4-Mo8-N7-C6= 19.42 N4-Mo8-N7-C36=199.68 C6-Mo8-N7-C36=180.26 N9-Mo8-N7-C6=302.26 N9-Mo8-N7-C36=122.52 C10-Mo8-N7-C6=328.96 C10-Mo8-N7-C36=149.21 N120-Mo8-N7-C6=208.10 N120-Mo8-N7-C36= 28.36 N124-Mo8-N7-C6=253.17 N124-Mo8-N7-C36= 73.43 C10-N9-Mo8-N1=349.67 C10-N9-Mo8-N4= 37.54 C10-N9-Mo8-C6= 93.54 C10-N9-Mo8-N7=117.44 C10-N9-Mo8-N120=218.43 C10-N9-Mo8-N124=291.09 C47-N9-Mo8-N1=174.10 C47-N9-Mo8-N4=221.97 C47-N9-Mo8-C6=277.97 C47-N9-Mo8-N7=301.87 C47-N9-Mo8-C10=184.43 C47-N9-Mo8-N120= 42.87 C47-N9-Mo8-N124=115.52 Mo8-C10-N9-C47=176.79 C11-C10-N9-Mo8=303.30 C11-C10-N9-C47=120.09 H12-C10-N9-Mo8=182.43 H12-C10-N9-C47=359.23 H13-C10-N9-Mo8= 62.66 H13-C10-N9-C47=239.45 CMA Distance (Angstroems) --------------------------- R(CMA): 1.9557 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 272 : : # atomic orbitals 271 : : # shells 173 : : # electrons 275 : : 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 -147.9949565 -0.147995E+03 0.127E-04 0.68 0.0 T 2 -147.9949565 0.434369E-09 0.268E-04 0.68 33.4 T 3 -147.9949565 -0.571589E-09 0.528E-05 0.68 169.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6699356 -18.2299 ... ... ... ... 132 2.0000 -0.3630403 -9.8788 133 2.0000 -0.3598713 -9.7926 134 2.0000 -0.3302876 -8.9876 135 2.0000 -0.3103441 -8.4449 136 2.0000 -0.3051639 -8.3039 137 1.9999 -0.2824177 -7.6850 138 1.0001 -0.2648145 -7.2060 (HOMO) 139 0.0000 -0.2398303 -6.5261 (LUMO) 140 -0.1864448 -5.0734 141 -0.1640393 -4.4637 142 -0.1321341 -3.5956 143 -0.0480576 -1.3077 ... ... ... 271 2.1334192 58.0533 ------------------------------------------------------------- HL-Gap 0.0249842 Eh 0.6799 eV Fermi-level -0.2629692 Eh -7.1558 eV SCC (total) 0 d, 0 h, 0 min, 0.173 sec SCC setup ... 0 min, 0.003 sec ( 1.950%) Dispersion ... 0 min, 0.004 sec ( 2.127%) classical contributions ... 0 min, 0.001 sec ( 0.320%) integral evaluation ... 0 min, 0.017 sec ( 10.115%) iterations ... 0 min, 0.055 sec ( 31.903%) molecular gradient ... 0 min, 0.091 sec ( 52.820%) printout ... 0 min, 0.001 sec ( 0.741%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -146.036081779441 Eh :: :: total w/o Gsasa/hb -145.996307993873 Eh :: :: gradient norm 0.000368149654 Eh/a0 :: :: HOMO-LUMO gap 0.679854289676 eV :: ::.................................................:: :: SCC energy -147.994956529282 Eh :: :: -> isotropic ES 0.098378990532 Eh :: :: -> anisotropic ES 0.045547419340 Eh :: :: -> anisotropic XC 0.092998019932 Eh :: :: -> dispersion -0.159194822373 Eh :: :: -> Gsolv -0.044677571453 Eh :: :: -> Gelec -0.004903785886 Eh :: :: -> Gsasa -0.044297665439 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.950687610179 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 : 0.00037 estimated CPU time 21.67 min estimated wall time 3.85 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.71 10.02 15.21 18.64 19.50 26.35 eigval : 28.37 34.61 38.40 45.00 60.19 61.67 eigval : 71.12 76.86 81.81 84.24 98.36 99.57 eigval : 109.97 114.67 120.29 127.07 132.51 141.71 eigval : 144.22 145.88 151.29 153.25 159.58 170.22 eigval : 176.53 177.61 191.94 196.26 199.69 205.57 eigval : 209.68 214.52 217.74 222.92 228.82 229.56 eigval : 236.79 241.76 251.39 254.05 262.26 262.61 eigval : 268.64 280.82 284.16 294.18 296.29 299.18 eigval : 301.96 323.80 325.59 330.99 334.28 338.06 eigval : 361.46 368.54 374.64 384.34 390.42 392.94 eigval : 399.95 404.52 409.21 418.38 420.61 425.56 eigval : 429.32 435.33 439.60 441.97 459.50 460.12 eigval : 461.40 466.83 483.30 490.05 505.11 513.02 eigval : 515.28 517.69 521.16 529.08 534.81 541.64 eigval : 545.11 553.13 565.52 578.66 585.57 586.82 eigval : 600.18 617.57 770.20 777.78 790.08 793.02 eigval : 796.63 800.62 804.23 809.90 819.06 821.15 eigval : 822.50 827.92 839.40 864.49 870.52 893.97 eigval : 899.53 904.16 907.57 911.15 916.46 917.54 eigval : 923.39 927.50 928.66 932.16 941.91 942.46 eigval : 945.09 946.58 949.76 954.51 955.26 957.26 eigval : 962.81 968.54 969.66 976.37 978.18 978.78 eigval : 983.10 990.49 992.78 995.65 997.18 1012.84 eigval : 1014.62 1018.63 1036.46 1043.38 1050.56 1053.74 eigval : 1062.52 1072.07 1073.38 1081.58 1086.03 1087.73 eigval : 1089.27 1094.86 1100.44 1102.42 1105.81 1108.07 eigval : 1109.57 1111.45 1113.21 1116.24 1121.52 1129.36 eigval : 1131.97 1134.47 1140.61 1143.29 1144.76 1148.36 eigval : 1150.39 1153.53 1155.29 1155.74 1159.26 1163.84 eigval : 1175.51 1175.86 1178.46 1188.23 1190.09 1191.87 eigval : 1195.56 1201.10 1207.29 1210.35 1223.73 1224.86 eigval : 1225.56 1227.41 1228.84 1231.26 1235.20 1239.28 eigval : 1241.49 1247.99 1252.00 1252.34 1253.82 1256.25 eigval : 1258.41 1261.43 1263.71 1266.56 1276.49 1276.72 eigval : 1288.60 1292.19 1300.71 1301.43 1306.80 1313.07 eigval : 1317.60 1319.43 1320.33 1321.70 1323.58 1327.36 eigval : 1336.45 1336.96 1337.39 1337.99 1341.88 1342.59 eigval : 1343.30 1343.64 1346.40 1350.36 1351.14 1353.60 eigval : 1354.59 1359.16 1361.37 1361.46 1361.85 1364.96 eigval : 1366.75 1368.83 1370.12 1376.01 1378.17 1380.51 eigval : 1394.82 1400.89 1405.37 1450.60 1457.67 1460.12 eigval : 1467.12 1470.15 1471.91 1473.14 1476.15 1478.80 eigval : 1480.94 1481.46 1483.01 1484.69 1485.75 1487.21 eigval : 1488.76 1490.29 1490.89 1491.34 1491.67 1494.31 eigval : 1496.51 1497.87 1499.13 1500.26 1500.77 1501.36 eigval : 1502.04 1503.55 1503.83 1506.08 1507.65 1507.79 eigval : 1509.04 1510.22 1512.46 1513.21 1514.70 1518.41 eigval : 1523.01 1528.73 2050.39 2755.22 2818.23 2830.89 eigval : 2840.81 2859.98 2892.34 2893.44 2897.24 2909.25 eigval : 2910.55 2912.31 2918.88 2941.89 2942.65 2947.98 eigval : 2949.98 2950.54 2952.43 2952.98 2953.20 2953.55 eigval : 2954.91 2956.42 2956.69 2959.28 2959.74 2962.89 eigval : 2963.38 2963.50 2964.12 2965.79 2967.92 2968.52 eigval : 2969.89 2971.73 2972.14 2973.48 2973.58 2974.33 eigval : 2974.60 2975.55 2975.64 2976.37 2977.33 2978.52 eigval : 2979.40 2981.93 2984.14 2984.89 2985.42 2985.47 eigval : 2986.27 2988.81 2991.83 2992.69 2995.51 3005.25 eigval : 3006.54 3008.14 3010.94 3013.83 3014.47 3014.87 eigval : 3015.77 3018.32 3021.26 3022.04 3024.79 3026.09 eigval : 3029.40 3034.49 3037.90 3043.88 3057.89 3060.19 eigval : 3333.25 3410.27 3432.18 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6699354 -18.2299 ... ... ... ... 126 2.0000 -0.4013527 -10.9214 127 2.0000 -0.4003556 -10.8942 128 2.0000 -0.3997736 -10.8784 129 2.0000 -0.3977388 -10.8230 130 2.0000 -0.3951095 -10.7515 131 2.0000 -0.3832461 -10.4287 132 2.0000 -0.3630402 -9.8788 133 2.0000 -0.3598711 -9.7926 134 2.0000 -0.3302875 -8.9876 135 2.0000 -0.3103438 -8.4449 136 2.0000 -0.3051639 -8.3039 137 1.9999 -0.2824176 -7.6850 138 1.0001 -0.2648142 -7.2060 (HOMO) 139 0.0000 -0.2398302 -6.5261 (LUMO) 140 -0.1864448 -5.0734 141 -0.1640393 -4.4637 142 -0.1321340 -3.5955 143 -0.0480575 -1.3077 144 -0.0113931 -0.3100 145 0.0254241 0.6918 146 0.0352949 0.9604 147 0.0408153 1.1106 148 0.0415820 1.1315 149 0.0450818 1.2267 ... ... ... 271 2.1334194 58.0533 ------------------------------------------------------------- HL-Gap 0.0249840 Eh 0.6798 eV Fermi-level -0.2629691 Eh -7.1558 eV # Z covCN q C6AA α(0) 1 7 N 2.666 -0.297 27.645 7.809 2 6 C 3.846 0.032 20.007 6.362 3 6 C 3.863 0.002 20.504 6.439 4 7 N 3.539 -0.052 22.234 7.003 5 6 C 3.850 -0.002 20.588 6.454 6 6 C 3.925 0.037 19.887 6.338 7 7 N 2.674 -0.329 28.464 7.924 8 42 Mo 5.584 0.279 378.466 40.012 9 7 N 2.659 -0.309 27.942 7.851 10 6 C 3.921 0.031 19.995 6.355 11 6 C 3.808 -0.008 20.721 6.480 12 1 H 0.924 0.013 2.835 2.633 13 1 H 0.923 0.037 2.484 2.465 14 1 H 0.924 0.056 2.246 2.344 15 1 H 0.924 0.035 2.514 2.479 16 1 H 0.924 0.008 2.929 2.677 17 1 H 0.923 0.031 2.577 2.510 18 1 H 0.924 0.068 2.105 2.269 19 1 H 0.923 0.027 2.637 2.539 20 1 H 0.924 0.027 2.637 2.539 21 1 H 0.922 0.017 2.784 2.609 22 1 H 0.924 0.062 2.180 2.309 23 1 H 0.923 0.032 2.554 2.499 24 6 C 3.761 -0.114 22.722 6.795 25 6 C 3.848 0.090 19.058 6.210 26 6 C 3.763 -0.120 22.845 6.813 27 6 C 3.806 -0.068 21.805 6.648 28 6 C 3.803 -0.057 21.592 6.615 29 6 C 3.853 -0.021 20.904 6.503 30 6 C 3.806 -0.056 21.568 6.611 31 6 C 3.803 -0.056 21.573 6.612 32 6 C 3.803 -0.056 21.576 6.613 33 6 C 3.803 -0.055 21.558 6.610 34 6 C 3.807 -0.059 21.634 6.621 35 6 C 3.762 -0.117 22.790 6.805 36 6 C 3.849 0.091 19.047 6.208 37 6 C 3.758 -0.109 22.628 6.782 38 6 C 3.806 -0.063 21.698 6.631 39 6 C 3.802 -0.061 21.678 6.629 40 6 C 3.852 -0.018 20.858 6.496 41 6 C 3.805 -0.058 21.611 6.618 42 6 C 3.803 -0.056 21.578 6.613 43 6 C 3.803 -0.055 21.567 6.612 44 6 C 3.803 -0.054 21.544 6.608 45 6 C 3.805 -0.054 21.537 6.607 46 6 C 3.761 -0.119 22.821 6.810 47 6 C 3.838 0.091 19.050 6.209 48 6 C 3.757 -0.106 22.583 6.775 49 6 C 3.804 -0.067 21.781 6.644 50 6 C 3.804 -0.068 21.794 6.646 51 6 C 3.855 -0.018 20.867 6.497 52 6 C 3.807 -0.059 21.622 6.619 53 6 C 3.805 -0.055 21.561 6.610 54 6 C 3.805 -0.056 21.582 6.614 55 6 C 3.805 -0.055 21.556 6.610 56 6 C 3.809 -0.062 21.679 6.628 57 1 H 0.925 0.044 2.400 2.423 58 1 H 0.925 0.028 2.610 2.526 59 1 H 0.925 0.032 2.565 2.505 60 1 H 0.925 0.041 2.430 2.438 61 1 H 0.925 0.058 2.225 2.333 62 1 H 0.925 0.049 2.336 2.390 63 1 H 0.924 0.024 2.671 2.556 64 1 H 0.924 0.027 2.635 2.538 65 1 H 0.924 0.037 2.493 2.469 66 1 H 0.924 0.032 2.554 2.499 67 1 H 0.924 0.028 2.612 2.527 68 1 H 0.924 0.023 2.682 2.561 69 1 H 0.924 0.027 2.627 2.535 70 1 H 0.924 0.027 2.627 2.535 71 1 H 0.924 0.027 2.636 2.539 72 1 H 0.924 0.031 2.576 2.510 73 1 H 0.924 0.027 2.634 2.538 74 1 H 0.924 0.031 2.577 2.511 75 1 H 0.924 0.027 2.637 2.539 76 1 H 0.924 0.028 2.614 2.529 77 1 H 0.924 0.025 2.661 2.551 78 1 H 0.925 0.039 2.468 2.457 79 1 H 0.925 0.061 2.191 2.315 80 1 H 0.925 0.040 2.450 2.448 81 1 H 0.925 0.028 2.612 2.527 82 1 H 0.925 0.033 2.548 2.496 83 1 H 0.925 0.022 2.696 2.568 84 1 H 0.924 0.022 2.707 2.573 85 1 H 0.924 0.022 2.709 2.574 86 1 H 0.924 0.025 2.663 2.552 87 1 H 0.924 0.055 2.258 2.350 88 1 H 0.924 0.027 2.629 2.536 89 1 H 0.924 0.026 2.637 2.539 90 1 H 0.924 0.032 2.559 2.501 91 1 H 0.924 0.026 2.641 2.542 92 1 H 0.924 0.026 2.641 2.541 93 1 H 0.924 0.026 2.650 2.546 94 1 H 0.924 0.030 2.593 2.518 95 1 H 0.924 0.031 2.577 2.510 96 1 H 0.924 0.024 2.666 2.554 97 1 H 0.924 0.018 2.769 2.602 98 1 H 0.924 0.026 2.649 2.545 99 1 H 0.925 0.040 2.453 2.449 100 1 H 0.925 0.027 2.631 2.537 101 1 H 0.925 0.075 2.030 2.228 102 1 H 0.925 0.026 2.643 2.543 103 1 H 0.925 0.028 2.622 2.532 104 1 H 0.925 0.034 2.536 2.490 105 1 H 0.924 0.024 2.675 2.558 106 1 H 0.924 0.023 2.690 2.565 107 1 H 0.924 0.012 2.858 2.644 108 1 H 0.924 0.063 2.167 2.302 109 1 H 0.924 0.023 2.691 2.565 110 1 H 0.924 0.028 2.608 2.526 111 1 H 0.924 0.027 2.623 2.533 112 1 H 0.924 0.027 2.634 2.538 113 1 H 0.924 0.028 2.609 2.526 114 1 H 0.924 0.027 2.636 2.539 115 1 H 0.924 0.031 2.574 2.509 116 1 H 0.924 0.027 2.632 2.537 117 1 H 0.924 0.029 2.602 2.522 118 1 H 0.924 0.033 2.538 2.491 119 1 H 0.924 0.025 2.659 2.550 120 7 N 3.193 -0.364 29.370 8.049 121 1 H 0.860 0.233 0.954 1.530 122 1 H 0.860 0.205 1.083 1.630 123 1 H 0.860 0.194 1.138 1.671 124 7 N 1.837 -0.022 22.374 7.010 125 7 N 1.044 -0.308 27.142 7.461 Mol. C6AA /au·bohr⁶ : 127985.632268 Mol. C8AA /au·bohr⁸ : 3124238.950281 Mol. α(0) /au : 542.203774 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 3.213 -- 2 C 1.019 25 C 1.008 8 Mo 0.891 2 6 C 3.992 -- 1 N 1.019 3 C 0.980 20 H 0.955 21 H 0.936 3 6 C 3.974 -- 2 C 0.980 4 N 0.978 23 H 0.964 22 H 0.950 4 7 N 3.522 -- 3 C 0.978 5 C 0.969 11 C 0.968 8 Mo 0.484 5 6 C 3.969 -- 6 C 0.981 4 N 0.969 19 H 0.965 18 H 0.944 6 6 C 3.991 -- 7 N 1.023 5 C 0.981 16 H 0.955 17 H 0.931 7 7 N 3.183 -- 6 C 1.023 36 C 1.016 8 Mo 0.869 8 42 Mo 5.957 -- 124 N 1.111 1 N 0.891 7 N 0.869 9 N 0.742 125 N 0.523 4 N 0.484 120 N 0.405 9 7 N 3.052 -- 10 C 1.033 47 C 1.017 8 Mo 0.742 10 6 C 3.994 -- 9 N 1.033 11 C 0.969 12 H 0.957 13 H 0.936 11 6 C 3.962 -- 10 C 0.969 4 N 0.968 15 H 0.968 14 H 0.962 12 1 H 0.999 -- 10 C 0.957 13 1 H 0.993 -- 10 C 0.936 14 1 H 0.996 -- 11 C 0.962 15 1 H 0.998 -- 11 C 0.968 16 1 H 0.998 -- 6 C 0.955 17 1 H 0.998 -- 6 C 0.931 18 1 H 0.995 -- 5 C 0.944 19 1 H 0.998 -- 5 C 0.965 20 1 H 0.998 -- 2 C 0.955 21 1 H 0.997 -- 2 C 0.936 22 1 H 0.995 -- 3 C 0.950 23 1 H 0.998 -- 3 C 0.964 24 6 C 3.992 -- 59 H 0.986 58 H 0.985 57 H 0.979 25 C 0.971 25 6 C 3.979 -- 1 N 1.008 26 C 0.989 24 C 0.971 27 C 0.956 26 6 C 3.994 -- 25 C 0.989 60 H 0.983 61 H 0.960 62 H 0.955 27 6 C 3.990 -- 28 C 1.009 64 H 0.975 63 H 0.966 25 C 0.956 28 6 C 3.995 -- 27 C 1.009 29 C 0.993 66 H 0.971 65 H 0.963 29 6 C 3.995 -- 30 C 1.000 28 C 0.993 34 C 0.993 67 H 0.969 30 6 C 3.998 -- 31 C 1.004 29 C 1.000 69 H 0.978 68 H 0.974 31 6 C 3.998 -- 32 C 1.005 30 C 1.004 71 H 0.982 70 H 0.981 32 6 C 3.998 -- 33 C 1.010 31 C 1.005 72 H 0.980 73 H 0.979 33 6 C 3.998 -- 32 C 1.010 34 C 1.004 74 H 0.979 75 H 0.979 34 6 C 3.997 -- 33 C 1.004 29 C 0.993 77 H 0.982 76 H 0.979 35 6 C 3.993 -- 36 C 0.989 80 H 0.984 78 H 0.972 79 H 0.946 36 6 C 3.984 -- 7 N 1.016 35 C 0.989 37 C 0.974 38 C 0.954 37 6 C 3.991 -- 81 H 0.986 83 H 0.984 82 H 0.978 36 C 0.974 38 6 C 3.993 -- 39 C 1.009 84 H 0.976 85 H 0.964 36 C 0.954 39 6 C 3.994 -- 38 C 1.009 40 C 0.993 86 H 0.975 87 H 0.950 40 6 C 3.994 -- 41 C 0.998 45 C 0.995 39 C 0.993 88 H 0.969 41 6 C 3.997 -- 42 C 1.004 40 C 0.998 90 H 0.978 89 H 0.978 42 6 C 3.998 -- 41 C 1.004 43 C 1.004 91 H 0.982 92 H 0.981 43 6 C 3.998 -- 44 C 1.010 42 C 1.004 94 H 0.980 93 H 0.980 44 6 C 3.998 -- 43 C 1.010 45 C 1.004 95 H 0.979 96 H 0.979 45 6 C 3.997 -- 44 C 1.004 40 C 0.995 97 H 0.980 98 H 0.972 46 6 C 3.992 -- 47 C 0.987 99 H 0.984 100 H 0.969 101 H 0.940 47 6 C 3.981 -- 9 N 1.017 46 C 0.987 48 C 0.968 49 C 0.955 48 6 C 3.985 -- 103 H 0.985 102 H 0.981 104 H 0.977 47 C 0.968 49 6 C 3.985 -- 50 C 1.007 105 H 0.976 106 H 0.972 47 C 0.955 50 6 C 3.991 -- 49 C 1.007 51 C 0.994 107 H 0.974 108 H 0.950 51 6 C 3.995 -- 52 C 0.998 56 C 0.996 50 C 0.994 109 H 0.967 52 6 C 3.997 -- 53 C 1.008 51 C 0.998 110 H 0.977 111 H 0.976 53 6 C 3.998 -- 54 C 1.009 52 C 1.008 113 H 0.978 112 H 0.978 54 6 C 3.998 -- 53 C 1.009 55 C 1.009 114 H 0.978 115 H 0.978 55 6 C 3.998 -- 54 C 1.009 56 C 1.008 117 H 0.978 116 H 0.978 56 6 C 3.997 -- 55 C 1.008 51 C 0.996 119 H 0.977 118 H 0.975 57 1 H 0.998 -- 24 C 0.979 58 1 H 0.999 -- 24 C 0.985 59 1 H 0.998 -- 24 C 0.986 60 1 H 0.998 -- 26 C 0.983 61 1 H 0.996 -- 26 C 0.960 62 1 H 0.997 -- 26 C 0.955 63 1 H 0.999 -- 27 C 0.966 64 1 H 0.999 -- 27 C 0.975 65 1 H 0.998 -- 28 C 0.963 66 1 H 0.999 -- 28 C 0.971 67 1 H 0.999 -- 29 C 0.969 68 1 H 0.999 -- 30 C 0.974 69 1 H 0.999 -- 30 C 0.978 70 1 H 0.999 -- 31 C 0.981 71 1 H 0.999 -- 31 C 0.982 72 1 H 0.999 -- 32 C 0.980 73 1 H 0.999 -- 32 C 0.979 74 1 H 0.999 -- 33 C 0.979 75 1 H 0.999 -- 33 C 0.979 76 1 H 0.999 -- 34 C 0.979 77 1 H 0.999 -- 34 C 0.982 78 1 H 0.998 -- 35 C 0.972 79 1 H 0.996 -- 35 C 0.946 80 1 H 0.998 -- 35 C 0.984 81 1 H 0.999 -- 37 C 0.986 82 1 H 0.998 -- 37 C 0.978 83 1 H 0.999 -- 37 C 0.984 84 1 H 0.999 -- 38 C 0.976 85 1 H 0.999 -- 38 C 0.964 86 1 H 0.999 -- 39 C 0.975 87 1 H 0.996 -- 39 C 0.950 88 1 H 0.999 -- 40 C 0.969 89 1 H 0.999 -- 41 C 0.978 90 1 H 0.999 -- 41 C 0.978 91 1 H 0.999 -- 42 C 0.982 92 1 H 0.999 -- 42 C 0.981 93 1 H 0.999 -- 43 C 0.980 94 1 H 0.999 -- 43 C 0.980 95 1 H 0.999 -- 44 C 0.979 96 1 H 0.999 -- 44 C 0.979 97 1 H 0.999 -- 45 C 0.980 98 1 H 0.999 -- 45 C 0.972 99 1 H 0.998 -- 46 C 0.984 100 1 H 0.999 -- 46 C 0.969 101 1 H 0.994 -- 46 C 0.940 102 1 H 0.999 -- 48 C 0.981 103 1 H 0.998 -- 48 C 0.985 104 1 H 0.998 -- 48 C 0.977 105 1 H 0.998 -- 49 C 0.976 106 1 H 0.999 -- 49 C 0.972 107 1 H 1.000 -- 50 C 0.974 108 1 H 0.996 -- 50 C 0.950 109 1 H 0.999 -- 51 C 0.967 110 1 H 0.999 -- 52 C 0.977 111 1 H 0.999 -- 52 C 0.976 112 1 H 0.999 -- 53 C 0.978 113 1 H 0.999 -- 53 C 0.978 114 1 H 0.999 -- 54 C 0.978 115 1 H 0.999 -- 54 C 0.978 116 1 H 0.999 -- 55 C 0.978 117 1 H 0.999 -- 55 C 0.978 118 1 H 0.999 -- 56 C 0.975 119 1 H 0.999 -- 56 C 0.977 120 7 N 3.290 -- 123 H 0.940 122 H 0.922 121 H 0.909 8 Mo 0.405 121 1 H 0.945 -- 120 N 0.909 122 1 H 0.957 -- 120 N 0.922 123 1 H 0.960 -- 120 N 0.940 124 7 N 3.485 -- 125 N 2.238 8 Mo 1.111 125 7 N 2.881 -- 124 N 2.238 8 Mo 0.523 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -0.974 0.254 0.034 full: -1.358 -0.326 -0.043 3.552 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -2.872 7.938 1.562 -12.097 15.366 1.310 q+dip: -7.091 18.551 12.746 -16.422 11.035 -5.655 full: -7.102 17.970 12.041 -16.189 10.797 -4.939 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 741.0447896 center of mass at/Å : -2.7776680 -4.1137833 3.3204602 moments of inertia/u·Å² : 0.6762728E+04 0.1148712E+05 0.1586951E+05 rotational constants/cm⁻¹ : 0.2492727E-02 0.1467525E-02 0.1062265E-02 * 121 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4477566 2 6 C 3 6 C 1.5298504 3 6 C 4 7 N 1.4561059 4 7 N 5 6 C 1.4626704 5 6 C 6 6 C 1.5247529 6 6 C 7 7 N 1.4460389 1 7 N 8 42 Mo 2.0744207 (max) 7 7 N 8 42 Mo 2.0255480 9 7 N 10 6 C 1.4378930 4 7 N 11 6 C 1.4706714 10 6 C 11 6 C 1.5378171 10 6 C 12 1 H 1.0974454 10 6 C 13 1 H 1.1015272 11 6 C 14 1 H 1.0931079 11 6 C 15 1 H 1.0974550 6 6 C 16 1 H 1.0975642 6 6 C 17 1 H 1.1014015 5 6 C 18 1 H 1.0905109 5 6 C 19 1 H 1.1004090 2 6 C 20 1 H 1.0969181 2 6 C 21 1 H 1.1063087 3 6 C 22 1 H 1.0943079 3 6 C 23 1 H 1.1025575 1 7 N 25 6 C 1.4558771 25 6 C 26 6 C 1.5313132 27 6 C 28 6 C 1.5249323 28 6 C 29 6 C 1.5334717 29 6 C 30 6 C 1.5284860 30 6 C 31 6 C 1.5338351 31 6 C 32 6 C 1.5340673 32 6 C 33 6 C 1.5247480 29 6 C 34 6 C 1.5384711 33 6 C 34 6 C 1.5340736 7 7 N 36 6 C 1.4529559 35 6 C 36 6 C 1.5329268 38 6 C 39 6 C 1.5248200 39 6 C 40 6 C 1.5359352 40 6 C 41 6 C 1.5292748 41 6 C 42 6 C 1.5338996 42 6 C 43 6 C 1.5347864 43 6 C 44 6 C 1.5247381 40 6 C 45 6 C 1.5375894 44 6 C 45 6 C 1.5333878 9 7 N 47 6 C 1.4457044 46 6 C 47 6 C 1.5363442 49 6 C 50 6 C 1.5280227 50 6 C 51 6 C 1.5313771 51 6 C 52 6 C 1.5298674 52 6 C 53 6 C 1.5267861 53 6 C 54 6 C 1.5256663 54 6 C 55 6 C 1.5257252 51 6 C 56 6 C 1.5306253 55 6 C 56 6 C 1.5258338 24 6 C 57 1 H 1.0855070 24 6 C 58 1 H 1.0867874 24 6 C 59 1 H 1.0877516 26 6 C 60 1 H 1.0880228 26 6 C 61 1 H 1.0853217 26 6 C 62 1 H 1.0879336 27 6 C 63 1 H 1.0916128 27 6 C 64 1 H 1.0925286 28 6 C 65 1 H 1.0910067 28 6 C 66 1 H 1.0916112 29 6 C 67 1 H 1.0956800 30 6 C 68 1 H 1.0910769 30 6 C 69 1 H 1.0922133 31 6 C 70 1 H 1.0922230 31 6 C 71 1 H 1.0921318 32 6 C 72 1 H 1.0917951 32 6 C 73 1 H 1.0917833 33 6 C 74 1 H 1.0918543 33 6 C 75 1 H 1.0917832 34 6 C 76 1 H 1.0923078 34 6 C 77 1 H 1.0921070 35 6 C 78 1 H 1.0874915 35 6 C 79 1 H 1.0880163 35 6 C 80 1 H 1.0878086 37 6 C 81 1 H 1.0879824 37 6 C 82 1 H 1.0867322 37 6 C 83 1 H 1.0874041 38 6 C 84 1 H 1.0918539 38 6 C 85 1 H 1.0905978 39 6 C 86 1 H 1.0924060 39 6 C 87 1 H 1.0935335 40 6 C 88 1 H 1.0965344 41 6 C 89 1 H 1.0918483 41 6 C 90 1 H 1.0907716 42 6 C 91 1 H 1.0920374 42 6 C 92 1 H 1.0921954 43 6 C 93 1 H 1.0917734 43 6 C 94 1 H 1.0921029 44 6 C 95 1 H 1.0919135 44 6 C 96 1 H 1.0922629 45 6 C 97 1 H 1.0931351 45 6 C 98 1 H 1.0912412 46 6 C 99 1 H 1.0879641 46 6 C 100 1 H 1.0875099 46 6 C 101 1 H 1.0887947 48 6 C 102 1 H 1.0870510 48 6 C 103 1 H 1.0882195 48 6 C 104 1 H 1.0877644 49 6 C 105 1 H 1.0918976 49 6 C 106 1 H 1.0919442 50 6 C 107 1 H 1.0935802 50 6 C 108 1 H 1.0914362 51 6 C 109 1 H 1.0965751 52 6 C 110 1 H 1.0932168 52 6 C 111 1 H 1.0915972 53 6 C 112 1 H 1.0926786 53 6 C 113 1 H 1.0929275 54 6 C 114 1 H 1.0924220 54 6 C 115 1 H 1.0927634 55 6 C 116 1 H 1.0923750 55 6 C 117 1 H 1.0926767 56 6 C 118 1 H 1.0923201 56 6 C 119 1 H 1.0934939 120 7 N 121 1 H 1.0186861 120 7 N 122 1 H 1.0137649 (min) 120 7 N 123 1 H 1.0151660 8 42 Mo 124 7 N 1.8407487 124 7 N 125 7 N 1.1439823 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 75 1.0921520 1.1063087 1.0853217 6 C 6 C 30 1.5307808 1.5384711 1.5247381 1 H 7 N 3 1.0158723 1.0186861 1.0137649 6 C 7 N 9 1.4528526 1.4706714 1.4378930 7 N 7 N 1 1.1439823 1.1439823 1.1439823 7 N 42 Mo 3 1.9802391 2.0744207 1.8407487 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 7.71 10.02 15.21 18.64 19.50 26.35 eigval : 28.37 34.61 38.40 45.00 60.19 61.67 eigval : 71.12 76.86 81.81 84.24 98.36 99.57 eigval : 109.97 114.67 120.29 127.07 132.51 141.71 eigval : 144.22 145.88 151.29 153.25 159.58 170.22 eigval : 176.53 177.61 191.94 196.26 199.69 205.57 eigval : 209.68 214.52 217.74 222.92 228.82 229.56 eigval : 236.79 241.76 251.39 254.05 262.26 262.61 eigval : 268.64 280.82 284.16 294.18 296.29 299.18 eigval : 301.96 323.80 325.59 330.99 334.28 338.06 eigval : 361.46 368.54 374.64 384.34 390.42 392.94 eigval : 399.95 404.52 409.21 418.38 420.61 425.56 eigval : 429.32 435.33 439.60 441.97 459.50 460.12 eigval : 461.40 466.83 483.30 490.05 505.11 513.02 eigval : 515.28 517.69 521.16 529.08 534.81 541.64 eigval : 545.11 553.13 565.52 578.66 585.57 586.82 eigval : 600.18 617.57 770.20 777.78 790.08 793.02 eigval : 796.63 800.62 804.23 809.90 819.06 821.15 eigval : 822.50 827.92 839.40 864.49 870.52 893.97 eigval : 899.53 904.16 907.57 911.15 916.46 917.54 eigval : 923.39 927.50 928.66 932.16 941.91 942.46 eigval : 945.09 946.58 949.76 954.51 955.26 957.26 eigval : 962.81 968.54 969.66 976.37 978.18 978.78 eigval : 983.10 990.49 992.78 995.65 997.18 1012.84 eigval : 1014.62 1018.63 1036.46 1043.38 1050.56 1053.74 eigval : 1062.52 1072.07 1073.38 1081.58 1086.03 1087.73 eigval : 1089.27 1094.86 1100.44 1102.42 1105.81 1108.07 eigval : 1109.57 1111.45 1113.21 1116.24 1121.52 1129.36 eigval : 1131.97 1134.47 1140.61 1143.29 1144.76 1148.36 eigval : 1150.39 1153.53 1155.29 1155.74 1159.26 1163.84 eigval : 1175.51 1175.86 1178.46 1188.23 1190.09 1191.87 eigval : 1195.56 1201.10 1207.29 1210.35 1223.73 1224.86 eigval : 1225.56 1227.41 1228.84 1231.26 1235.20 1239.28 eigval : 1241.49 1247.99 1252.00 1252.34 1253.82 1256.25 eigval : 1258.41 1261.43 1263.71 1266.56 1276.49 1276.72 eigval : 1288.60 1292.19 1300.71 1301.43 1306.80 1313.07 eigval : 1317.60 1319.43 1320.33 1321.70 1323.58 1327.36 eigval : 1336.45 1336.96 1337.39 1337.99 1341.88 1342.59 eigval : 1343.30 1343.64 1346.40 1350.36 1351.14 1353.60 eigval : 1354.59 1359.16 1361.37 1361.46 1361.85 1364.96 eigval : 1366.75 1368.83 1370.12 1376.01 1378.17 1380.51 eigval : 1394.82 1400.89 1405.37 1450.60 1457.67 1460.12 eigval : 1467.12 1470.15 1471.91 1473.14 1476.15 1478.80 eigval : 1480.94 1481.46 1483.01 1484.69 1485.75 1487.21 eigval : 1488.76 1490.29 1490.89 1491.34 1491.67 1494.31 eigval : 1496.51 1497.87 1499.13 1500.26 1500.77 1501.36 eigval : 1502.04 1503.55 1503.83 1506.08 1507.65 1507.79 eigval : 1509.04 1510.22 1512.46 1513.21 1514.70 1518.41 eigval : 1523.01 1528.73 2050.39 2755.22 2818.23 2830.89 eigval : 2840.81 2859.98 2892.34 2893.44 2897.24 2909.25 eigval : 2910.55 2912.31 2918.88 2941.89 2942.65 2947.98 eigval : 2949.98 2950.54 2952.43 2952.98 2953.20 2953.55 eigval : 2954.91 2956.42 2956.69 2959.28 2959.74 2962.89 eigval : 2963.38 2963.50 2964.12 2965.79 2967.92 2968.52 eigval : 2969.89 2971.73 2972.14 2973.48 2973.58 2974.33 eigval : 2974.60 2975.55 2975.64 2976.37 2977.33 2978.52 eigval : 2979.40 2981.93 2984.14 2984.89 2985.42 2985.47 eigval : 2986.27 2988.81 2991.83 2992.69 2995.51 3005.25 eigval : 3006.54 3008.14 3010.94 3013.83 3014.47 3014.87 eigval : 3015.77 3018.32 3021.26 3022.04 3024.79 3026.09 eigval : 3029.40 3034.49 3037.90 3043.88 3057.89 3060.19 eigval : 3333.25 3410.27 3432.18 reduced masses (amu) 1: 10.79 2: 15.55 3: 16.17 4: 20.14 5: 15.42 6: 19.78 7: 10.81 8: 12.64 9: 11.91 10: 13.29 11: 10.35 12: 9.72 13: 9.60 14: 10.52 15: 9.28 16: 12.01 17: 14.92 18: 14.04 19: 9.86 20: 10.06 21: 12.00 22: 10.37 23: 10.38 24: 9.31 25: 18.16 26: 12.23 27: 10.82 28: 11.72 29: 23.84 30: 16.22 31: 10.69 32: 10.43 33: 17.08 34: 8.61 35: 10.66 36: 7.99 37: 5.64 38: 9.19 39: 10.11 40: 8.29 41: 14.27 42: 9.10 43: 15.47 44: 11.60 45: 11.92 46: 9.20 47: 7.77 48: 6.68 49: 13.56 50: 7.61 51: 15.24 52: 17.31 53: 11.99 54: 6.84 55: 6.22 56: 18.15 57: 13.34 58: 9.35 59: 20.93 60: 8.72 61: 6.22 62: 8.07 63: 7.26 64: 8.35 65: 11.56 66: 8.00 67: 9.56 68: 10.66 69: 11.82 70: 9.44 71: 9.06 72: 8.53 73: 9.58 74: 8.80 75: 9.27 76: 8.28 77: 8.91 78: 9.40 79: 8.78 80: 7.76 81: 9.99 82: 8.82 83: 10.04 84: 8.99 85: 8.46 86: 9.37 87: 8.78 88: 9.19 89: 11.56 90: 8.69 91: 9.24 92: 16.28 93: 6.77 94: 10.85 95: 10.28 96: 9.02 97: 22.19 98: 14.91 99: 10.48 100: 10.26 101: 8.20 102: 9.38 103: 7.67 104: 8.91 105: 7.00 106: 4.21 107: 7.47 108: 3.91 109: 2.98 110: 5.22 111: 7.14 112: 4.80 113: 4.75 114: 7.89 115: 6.45 116: 6.30 117: 7.54 118: 6.93 119: 6.68 120: 6.01 121: 7.55 122: 7.95 123: 7.78 124: 7.29 125: 6.67 126: 6.99 127: 7.42 128: 6.37 129: 6.20 130: 3.82 131: 4.99 132: 6.23 133: 6.28 134: 5.31 135: 5.94 136: 6.68 137: 7.95 138: 6.98 139: 7.57 140: 6.91 141: 7.03 142: 6.44 143: 6.47 144: 6.73 145: 7.18 146: 7.64 147: 4.98 148: 6.00 149: 6.15 150: 4.16 151: 4.91 152: 5.56 153: 7.97 154: 7.25 155: 7.71 156: 8.05 157: 6.70 158: 2.20 159: 8.95 160: 8.69 161: 5.80 162: 5.85 163: 7.33 164: 8.02 165: 8.89 166: 7.50 167: 6.49 168: 5.89 169: 8.40 170: 5.19 171: 7.02 172: 2.25 173: 6.41 174: 6.68 175: 7.50 176: 8.38 177: 7.69 178: 7.82 179: 7.59 180: 8.20 181: 8.09 182: 8.25 183: 7.70 184: 7.19 185: 5.12 186: 8.30 187: 7.21 188: 6.09 189: 4.81 190: 6.86 191: 6.79 192: 6.21 193: 5.41 194: 4.59 195: 5.51 196: 5.30 197: 6.01 198: 3.91 199: 4.05 200: 6.39 201: 4.95 202: 5.05 203: 4.96 204: 3.66 205: 4.16 206: 3.95 207: 3.64 208: 2.83 209: 4.32 210: 3.66 211: 4.15 212: 4.49 213: 4.77 214: 4.74 215: 3.95 216: 4.18 217: 4.02 218: 3.69 219: 3.47 220: 3.56 221: 3.29 222: 3.63 223: 3.39 224: 3.43 225: 3.61 226: 3.48 227: 3.54 228: 4.07 229: 3.86 230: 4.22 231: 4.21 232: 4.32 233: 4.18 234: 3.46 235: 4.43 236: 4.41 237: 3.77 238: 4.75 239: 4.29 240: 4.95 241: 4.96 242: 4.73 243: 4.99 244: 5.02 245: 4.92 246: 4.99 247: 5.11 248: 5.39 249: 4.63 250: 3.36 251: 3.40 252: 3.28 253: 2.94 254: 2.99 255: 2.95 256: 1.97 257: 1.89 258: 1.90 259: 1.67 260: 1.82 261: 1.64 262: 1.81 263: 1.73 264: 1.79 265: 1.74 266: 1.74 267: 1.87 268: 1.93 269: 1.84 270: 1.85 271: 1.98 272: 1.72 273: 1.88 274: 1.87 275: 1.85 276: 1.82 277: 1.87 278: 1.78 279: 1.73 280: 1.81 281: 1.96 282: 1.71 283: 1.94 284: 1.71 285: 1.94 286: 1.81 287: 1.67 288: 1.72 289: 1.69 290: 1.71 291: 1.89 292: 1.79 293: 1.92 294: 1.81 295: 1.70 296: 1.75 297: 13.95 298: 1.75 299: 1.80 300: 1.82 301: 1.72 302: 1.72 303: 1.66 304: 1.55 305: 1.68 306: 1.75 307: 1.62 308: 1.74 309: 1.74 310: 1.72 311: 1.77 312: 1.88 313: 1.94 314: 1.87 315: 1.93 316: 1.92 317: 1.88 318: 1.92 319: 1.71 320: 1.95 321: 1.94 322: 1.96 323: 1.98 324: 1.94 325: 1.96 326: 1.78 327: 1.97 328: 1.91 329: 2.01 330: 1.51 331: 1.52 332: 1.79 333: 1.80 334: 1.58 335: 1.65 336: 1.52 337: 1.56 338: 1.56 339: 1.59 340: 1.71 341: 1.61 342: 1.65 343: 1.59 344: 1.56 345: 1.57 346: 1.58 347: 1.56 348: 1.56 349: 1.55 350: 1.51 351: 1.65 352: 1.63 353: 1.55 354: 1.71 355: 1.77 356: 1.57 357: 1.86 358: 1.93 359: 1.91 360: 1.82 361: 1.87 362: 1.63 363: 1.75 364: 1.63 365: 1.63 366: 1.68 367: 1.72 368: 1.47 369: 1.66 370: 1.50 371: 1.69 372: 1.67 373: 1.71 374: 1.70 375: 1.94 IR intensities (km·mol⁻¹) 1: 0.07 2: 0.08 3: 0.25 4: 0.84 5: 0.03 6: 0.07 7: 0.15 8: 0.05 9: 0.01 10: 0.24 11: 0.50 12: 0.09 13: 0.09 14: 0.76 15: 0.12 16: 0.86 17: 1.07 18: 2.83 19: 1.33 20: 3.66 21: 0.66 22: 0.92 23: 1.72 24: 4.71 25: 11.23 26: 2.06 27: 1.62 28: 0.47 29: 8.64 30: 1.41 31: 3.47 32: 1.20 33: 5.54 34: 3.44 35: 4.01 36: 0.88 37: 2.01 38: 7.53 39: 3.18 40: 0.26 41: 5.90 42: 8.24 43: 15.42 44: 3.48 45: 5.39 46: 5.20 47: 3.99 48: 1.48 49: 4.11 50: 0.43 51: 4.73 52: 6.98 53: 13.63 54: 1.26 55: 0.34 56: 15.81 57: 10.13 58: 3.75 59: 18.69 60: 21.71 61: 11.34 62: 6.28 63: 0.77 64: 8.52 65: 8.08 66: 3.84 67: 3.14 68: 13.42 69: 0.89 70: 10.80 71: 7.03 72: 2.71 73: 1.75 74: 1.95 75: 7.89 76: 4.21 77: 0.46 78: 1.92 79: 7.16 80: 31.13 81: 72.21 82: 2.62 83: 1.62 84: 6.44 85: 3.69 86: 1.61 87: 5.12 88: 0.06 89: 8.58 90: 1.04 91: 12.30 92: 2.35 93: 60.28 94: 6.29 95: 4.87 96: 18.36 97: 29.03 98: 18.55 99: 4.89 100: 15.23 101: 4.72 102: 1.43 103: 0.08 104: 5.95 105: 3.69 106: 4.98 107: 17.41 108: 8.69 109: 5.35 110: 14.11 111: 16.04 112: 20.45 113: 0.17 114: 5.48 115: 5.06 116: 4.10 117: 5.89 118: 12.10 119: 35.30 120: 10.80 121: 1.09 122: 10.72 123: 3.15 124: 0.12 125: 5.41 126: 4.34 127: 0.86 128: 0.30 129: 5.73 130: 10.18 131: 4.71 132: 20.46 133: 8.75 134: 10.79 135: 3.19 136: 1.35 137: 5.42 138: 3.46 139: 8.08 140: 4.32 141: 1.59 142: 18.58 143: 19.44 144: 15.44 145: 28.35 146: 5.40 147: 2.45 148: 3.17 149: 14.56 150: 0.24 151: 1.09 152: 5.92 153: 2.27 154: 2.64 155: 6.32 156: 7.57 157: 1.88 158: 1.16 159: 20.35 160: 3.29 161: 8.48 162: 7.83 163: 5.11 164: 13.22 165: 9.99 166: 23.63 167: 9.21 168: 8.13 169: 48.32 170: 1.16 171: 35.66 172: 4.81 173: 20.00 174: 23.85 175: 6.97 176: 6.45 177: 19.75 178: 0.78 179: 74.90 180: 4.28 181: 37.83 182: 14.82 183: 9.87 184: 25.46 185: 21.32 186: 36.92 187: 24.08 188: 43.66 189:424.11 190: 87.01 191: 89.57 192: 80.84 193: 35.72 194: 30.53 195: 8.66 196: 12.89 197: 6.10 198: 9.87 199: 4.07 200: 42.00 201: 23.90 202: 6.15 203: 23.18 204: 21.41 205: 16.56 206: 25.82 207: 2.04 208: 8.52 209: 13.54 210: 12.49 211: 2.08 212: 5.94 213: 5.13 214: 35.81 215: 9.43 216: 21.03 217: 44.49 218: 19.76 219: 25.11 220: 1.55 221: 2.18 222: 5.02 223: 8.28 224: 26.21 225: 0.48 226: 2.41 227: 7.89 228: 4.71 229: 12.63 230: 19.93 231: 19.29 232: 8.70 233: 5.83 234: 7.47 235: 8.07 236: 2.23 237: 3.37 238: 1.52 239: 4.32 240: 0.48 241: 0.66 242: 1.74 243: 1.41 244: 1.13 245: 3.58 246: 2.59 247: 4.11 248: 2.34 249: 8.27 250: 5.21 251: 3.89 252: 3.58 253: 2.60 254: 1.84 255: 1.26 256: 1.62 257: 7.84 258: 8.34 259: 2.91 260: 1.68 261: 10.52 262: 2.21 263: 4.03 264: 9.80 265: 8.98 266: 2.70 267: 2.30 268: 0.71 269: 0.20 270: 3.46 271: 2.28 272: 1.18 273: 2.61 274: 0.44 275: 5.23 276: 4.96 277: 11.14 278: 17.28 279: 9.74 280: 7.43 281: 1.50 282: 3.09 283: 0.59 284: 0.69 285: 0.83 286: 3.34 287: 1.48 288: 1.56 289: 1.39 290: 3.03 291: 2.58 292: 4.10 293: 2.00 294: 35.88 295: 11.02 296: 30.33 297:****** 298:125.03 299: 31.80 300: 45.01 301:130.60 302:144.37 303: 58.86 304:163.30 305:174.10 306: 49.06 307:118.64 308: 62.32 309: 51.12 310: 6.40 311: 28.09 312: 24.54 313: 50.00 314: 18.17 315: 7.72 316: 18.18 317: 12.34 318: 4.25 319: 57.80 320: 11.66 321: 26.17 322: 92.18 323: 43.35 324: 12.72 325: 34.67 326: 98.04 327:108.30 328: 86.29 329: 32.63 330: 14.55 331: 53.78 332: 75.32 333: 52.98 334: 72.55 335:245.39 336:117.66 337: 33.20 338:110.54 339:120.47 340: 8.28 341:124.97 342:183.45 343:184.31 344: 29.27 345: 92.00 346:184.06 347:220.61 348: 76.28 349:200.62 350: 60.17 351:147.28 352:133.17 353: 96.06 354: 12.07 355: 88.24 356: 22.35 357: 23.39 358:135.07 359: 7.49 360: 8.33 361: 79.66 362: 26.11 363: 54.27 364:192.42 365:124.74 366:101.56 367:106.42 368: 73.83 369: 76.73 370: 39.29 371: 12.24 372: 39.11 373: 27.57 374: 20.36 375: 60.84 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 369 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 7.71 -2.54270 ( 0.06%) -1.61039 ( 99.94%) -1.61092 2 10.02 -2.38712 ( 0.16%) -1.53261 ( 99.84%) -1.53398 3 15.21 -2.14014 ( 0.85%) -1.40909 ( 99.15%) -1.41530 4 18.64 -2.01979 ( 1.89%) -1.34889 ( 98.11%) -1.36159 5 19.50 -1.99311 ( 2.26%) -1.33554 ( 97.74%) -1.35040 6 26.35 -1.81483 ( 7.16%) -1.24632 ( 92.84%) -1.28702 7 28.37 -1.77110 ( 9.39%) -1.22442 ( 90.61%) -1.27576 8 34.61 -1.65344 ( 18.68%) -1.16548 ( 81.32%) -1.25663 9 38.40 -1.59216 ( 25.80%) -1.13476 ( 74.20%) -1.25279 10 45.00 -1.49841 ( 39.62%) -1.08773 ( 60.38%) -1.25046 11 60.19 -1.32702 ( 67.75%) -1.00158 ( 32.25%) -1.22205 12 61.67 -1.31280 ( 69.82%) -0.99442 ( 30.18%) -1.21672 13 71.12 -1.22897 ( 80.37%) -0.95215 ( 19.63%) -1.17463 14 76.86 -1.18347 ( 84.81%) -0.92916 ( 15.19%) -1.14485 15 81.81 -1.14695 ( 87.76%) -0.91067 ( 12.24%) -1.11802 16 84.24 -1.12984 ( 88.96%) -0.90200 ( 11.04%) -1.10469 17 98.36 -1.03952 ( 93.74%) -0.85611 ( 6.26%) -1.02804 18 99.57 -1.03238 ( 94.02%) -0.85247 ( 5.98%) -1.02163 19 109.97 -0.97479 ( 95.90%) -0.82306 ( 4.10%) -0.96857 20 114.67 -0.95061 ( 96.51%) -0.81067 ( 3.49%) -0.94573 21 120.29 -0.92300 ( 97.10%) -0.79649 ( 2.90%) -0.91934 22 127.07 -0.89142 ( 97.66%) -0.78023 ( 2.34%) -0.88882 23 132.51 -0.86742 ( 98.01%) -0.76783 ( 1.99%) -0.86544 24 141.71 -0.82905 ( 98.47%) -0.74793 ( 1.53%) -0.82781 25 144.22 -0.81907 ( 98.58%) -0.74274 ( 1.42%) -0.81798 26 145.88 -0.81256 ( 98.64%) -0.73935 ( 1.36%) -0.81156 27 151.29 -0.79188 ( 98.82%) -0.72856 ( 1.18%) -0.79113 28 153.25 -0.78457 ( 98.88%) -0.72474 ( 1.12%) -0.78390 29 159.58 -0.76171 ( 99.05%) -0.71276 ( 0.95%) -0.76125 30 170.22 -0.72543 ( 99.26%) -0.69364 ( 0.74%) -0.72519 31 176.53 -0.70507 ( 99.36%) -0.68285 ( 0.64%) -0.70493 32 177.61 -0.70165 ( 99.38%) -0.68103 ( 0.62%) -0.70152 33 191.94 -0.65862 ( 99.54%) -0.65806 ( 0.46%) -0.65862 34 196.26 -0.64636 ( 99.58%) -0.65147 ( 0.42%) -0.64638 35 199.69 -0.63682 ( 99.61%) -0.64632 ( 0.39%) -0.63686 36 205.57 -0.62094 ( 99.65%) -0.63773 ( 0.35%) -0.62100 37 209.68 -0.61016 ( 99.68%) -0.63187 ( 0.32%) -0.61023 38 214.52 -0.59774 ( 99.71%) -0.62510 ( 0.29%) -0.59782 39 217.74 -0.58968 ( 99.72%) -0.62069 ( 0.28%) -0.58977 40 222.92 -0.57699 ( 99.75%) -0.61373 ( 0.25%) -0.57708 41 228.82 -0.56295 ( 99.77%) -0.60599 ( 0.23%) -0.56305 42 229.56 -0.56123 ( 99.78%) -0.60503 ( 0.22%) -0.56133 43 236.79 -0.54468 ( 99.80%) -0.59585 ( 0.20%) -0.54478 44 241.76 -0.53366 ( 99.82%) -0.58970 ( 0.18%) -0.53377 45 251.39 -0.51306 ( 99.84%) -0.57812 ( 0.16%) -0.51316 46 254.05 -0.50755 ( 99.85%) -0.57501 ( 0.15%) -0.50765 47 262.26 -0.49095 ( 99.87%) -0.56558 ( 0.13%) -0.49105 48 262.61 -0.49027 ( 99.87%) -0.56519 ( 0.13%) -0.49037 49 268.64 -0.47852 ( 99.88%) -0.55847 ( 0.12%) -0.47861 50 280.82 -0.45578 ( 99.90%) -0.54533 ( 0.10%) -0.45587 51 284.16 -0.44976 ( 99.90%) -0.54183 ( 0.10%) -0.44985 52 294.18 -0.43225 ( 99.92%) -0.53155 ( 0.08%) -0.43233 53 296.29 -0.42867 ( 99.92%) -0.52944 ( 0.08%) -0.42876 54 299.18 -0.42381 ( 99.92%) -0.52656 ( 0.08%) -0.42389 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.857E+25 32238.820 196.731 201.390 ROT 0.848E+08 888.752 2.981 39.260 INT 0.727E+33 33127.573 199.712 240.651 TR 0.195E+29 1481.254 4.968 45.667 TOT 34608.8266 204.6798 286.3180 1197.9547 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.551527E-01 0.118300E+01 0.136039E+00 0.104696E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -144.989124035884 Eh :: ::.................................................:: :: total energy -146.036081779791 Eh :: :: zero point energy 1.127844008868 Eh :: :: G(RRHO) w/o ZPVE -0.080886264961 Eh :: :: G(RRHO) contrib. 1.046957743907 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -146.036081779791 Eh | | TOTAL ENTHALPY -144.853085095052 Eh | | TOTAL FREE ENERGY -144.989124035884 Eh | | GRADIENT NORM 0.000368089969 Eh/α | | HOMO-LUMO GAP 0.679848719799 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:50:44.167 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 4.258 sec * cpu-time: 0 d, 0 h, 6 min, 20.868 sec * ratio c/w: 5.927 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.205 sec * cpu-time: 0 d, 0 h, 0 min, 1.023 sec * ratio c/w: 4.996 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 11.815 sec * cpu-time: 0 d, 0 h, 0 min, 58.974 sec * ratio c/w: 4.991 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 51.711 sec * cpu-time: 0 d, 0 h, 5 min, 19.157 sec * ratio c/w: 6.172 speedup