----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:34:04.478 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 12 molecular fragmentation (1/2 indicates fragments): 111111111111111111111111111111111111111111111111111111111111111211111111 11111111111111111111 # atoms in fragment 1/2: 91 1 fragment masses (1/2) : 771.77 1.01 CMA distance (Bohr) : 10.387 constraining FC (au) : 0.0500 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 254 : : # atomic orbitals 253 : : # shells 145 : : # electrons 262 : : 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 -141.9506208 -0.141951E+03 0.545E+00 0.89 0.0 T 2 -140.5186447 0.143198E+01 0.657E+00 0.31 1.0 T 3 -142.9987696 -0.248012E+01 0.270E+00 0.69 1.0 T 4 -143.0657315 -0.669619E-01 0.203E+00 0.83 1.0 T 5 -143.0925317 -0.268002E-01 0.136E+00 0.46 1.0 T 6 -143.1275351 -0.350034E-01 0.583E-01 0.54 1.0 T 7 -143.1258095 0.172564E-02 0.642E-01 0.69 1.0 T 8 -143.1296537 -0.384418E-02 0.203E-01 0.65 1.0 T 9 -143.1315792 -0.192547E-02 0.539E-02 0.64 1.0 T 10 -143.1316360 -0.568873E-04 0.498E-02 0.66 1.0 T 11 -143.1316991 -0.630310E-04 0.211E-02 0.66 1.0 T 12 -143.1316973 0.178675E-05 0.119E-02 0.66 1.0 T 13 -143.1317008 -0.349237E-05 0.734E-03 0.66 1.4 T 14 -143.1317010 -0.251183E-06 0.413E-03 0.66 2.5 T 15 -143.1317014 -0.373156E-06 0.139E-03 0.66 7.5 T 16 -143.1317014 0.400473E-08 0.113E-03 0.66 9.2 T 17 -143.1317014 -0.434194E-07 0.532E-04 0.66 19.6 T 18 -143.1317014 -0.119755E-08 0.323E-04 0.66 32.3 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7053681 -19.1940 ... ... ... ... 125 2.0000 -0.3720920 -10.1251 126 2.0000 -0.3686328 -10.0310 127 2.0000 -0.3658519 -9.9553 128 2.0000 -0.3640208 -9.9055 129 2.0000 -0.3529769 -9.6050 130 2.0000 -0.3427475 -9.3266 131 2.0000 -0.3261105 -8.8739 (HOMO) 132 0.0000 -0.3020048 -8.2180 (LUMO) 133 0.0000 -0.3016218 -8.2075 134 0.0000 -0.2987437 -8.1292 135 -0.2744758 -7.4689 136 -0.2582241 -7.0266 ... ... ... 253 1.8422477 50.1301 ------------------------------------------------------------- HL-Gap 0.0241057 Eh 0.6559 eV Fermi-level -0.3143098 Eh -8.5528 eV SCC (total) 0 d, 0 h, 0 min, 0.776 sec SCC setup ... 0 min, 0.009 sec ( 1.138%) Dispersion ... 0 min, 0.008 sec ( 1.082%) classical contributions ... 0 min, 0.001 sec ( 0.067%) integral evaluation ... 0 min, 0.028 sec ( 3.602%) iterations ... 0 min, 0.665 sec ( 85.676%) molecular gradient ... 0 min, 0.063 sec ( 8.172%) printout ... 0 min, 0.002 sec ( 0.252%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.155726594993 Eh :: :: total w/o Gsasa/hb -141.114621642315 Eh :: :: gradient norm 0.094201656859 Eh/a0 :: :: HOMO-LUMO gap 0.655949871517 eV :: ::.................................................:: :: SCC energy -143.131701441234 Eh :: :: -> isotropic ES 0.146277217322 Eh :: :: -> anisotropic ES 0.026094464971 Eh :: :: -> anisotropic XC 0.113320036162 Eh :: :: -> dispersion -0.156049592642 Eh :: :: -> Gsolv -0.065800977107 Eh :: :: -> Gelec -0.024696024428 Eh :: :: -> Gsasa -0.045628832550 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.966443091463 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000001 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 276 : : ANC micro-cycles 20 : : degrees of freedom 270 : :.................................................: : 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 1.0056916330309919E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010139 0.010342 0.010472 0.010495 0.010656 0.010839 0.010945 0.011083 0.011122 0.011299 0.011456 Highest eigenvalues 2.071573 2.071747 2.130354 2.136070 2.136281 2.138571 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -143.1317014 -0.143132E+03 0.124E-04 0.66 0.0 T 2 -143.1317014 0.585516E-09 0.163E-04 0.66 63.8 T 3 -143.1317014 -0.968271E-09 0.761E-05 0.66 137.0 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.066 sec * total energy : -141.1557266 Eh change -0.3401340E-08 Eh gradient norm : 0.0942016 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4209082 α lambda -0.2555453E-01 maximum displ.: 0.1414465 α in ANC's #68, #141, #54, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -143.2468210 -0.143247E+03 0.238E-01 0.70 0.0 T 2 -143.2446471 0.217390E-02 0.318E-01 0.71 1.0 T 3 -143.2484205 -0.377337E-02 0.108E-01 0.70 1.0 T 4 -143.2484391 -0.185442E-04 0.115E-01 0.70 1.0 T 5 -143.2484932 -0.541631E-04 0.449E-02 0.70 1.0 T 6 -143.2485333 -0.401016E-04 0.128E-02 0.70 1.0 T 7 -143.2485370 -0.371341E-05 0.730E-03 0.70 1.4 T 8 -143.2485366 0.428311E-06 0.434E-03 0.70 2.4 T 9 -143.2485377 -0.108764E-05 0.199E-03 0.70 5.2 T 10 -143.2485378 -0.948475E-07 0.629E-04 0.70 16.6 T 11 -143.2485378 -0.103927E-08 0.569E-04 0.70 18.3 T SCC iter. ... 0 min, 0.279 sec gradient ... 0 min, 0.057 sec * total energy : -141.1738325 Eh change -0.1810588E-01 Eh gradient norm : 0.0423898 Eh/α predicted -0.1504363E-01 ( -16.91%) displ. norm : 0.5026459 α lambda -0.1265757E-01 maximum displ.: 0.1910019 α in ANC's #37, #36, #97, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -143.3247783 -0.143325E+03 0.339E-01 0.70 0.0 T 2 -143.3225537 0.222463E-02 0.469E-01 0.71 1.0 T 3 -143.3278394 -0.528577E-02 0.114E-01 0.71 1.0 T 4 -143.3277335 0.105907E-03 0.884E-02 0.70 1.0 T 5 -143.3279213 -0.187766E-03 0.433E-02 0.69 1.0 T 6 -143.3279319 -0.106187E-04 0.174E-02 0.70 1.0 T 7 -143.3279413 -0.939365E-05 0.964E-03 0.70 1.1 T 8 -143.3279432 -0.187006E-05 0.448E-03 0.70 2.3 T 9 -143.3279436 -0.389567E-06 0.276E-03 0.70 3.8 T 10 -143.3279437 -0.944359E-07 0.860E-04 0.70 12.1 T 11 -143.3279437 -0.137020E-07 0.603E-04 0.70 17.3 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.058 sec * total energy : -141.1781222 Eh change -0.4289674E-02 Eh gradient norm : 0.0361273 Eh/α predicted -0.7927786E-02 ( 84.81%) displ. norm : 0.4006159 α lambda -0.7244887E-02 maximum displ.: 0.1359214 α in ANC's #26, #38, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -143.3326778 -0.143333E+03 0.262E-01 0.72 0.0 T 2 -143.3312970 0.138079E-02 0.368E-01 0.72 1.0 T 3 -143.3335759 -0.227895E-02 0.110E-01 0.71 1.0 T 4 -143.3335750 0.932756E-06 0.959E-02 0.72 1.0 T 5 -143.3336258 -0.507959E-04 0.192E-02 0.72 1.0 T 6 -143.3336392 -0.134582E-04 0.929E-03 0.72 1.1 T 7 -143.3336400 -0.790630E-06 0.590E-03 0.72 1.8 T 8 -143.3336401 -0.850678E-07 0.244E-03 0.72 4.3 T 9 -143.3336402 -0.127591E-06 0.105E-03 0.72 9.9 T 10 -143.3336403 -0.198911E-07 0.341E-04 0.72 30.6 T 11 -143.3336403 -0.204037E-08 0.263E-04 0.72 39.6 T SCC iter. ... 0 min, 0.280 sec gradient ... 0 min, 0.059 sec * total energy : -141.1800044 Eh change -0.1882288E-02 Eh gradient norm : 0.0339763 Eh/α predicted -0.4203833E-02 ( 123.34%) displ. norm : 0.2333647 α lambda -0.3934762E-02 maximum displ.: 0.1100890 α in ANC's #11, #23, #68, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -143.3138981 -0.143314E+03 0.163E-01 0.70 0.0 T 2 -143.3132498 0.648236E-03 0.298E-01 0.69 1.0 T 3 -143.3142967 -0.104689E-02 0.492E-02 0.70 1.0 T 4 -143.3142906 0.607008E-05 0.421E-02 0.71 1.0 T 5 -143.3143097 -0.191147E-04 0.163E-02 0.70 1.0 T 6 -143.3143145 -0.477361E-05 0.515E-03 0.70 2.0 T 7 -143.3143145 0.628759E-07 0.576E-03 0.70 1.8 T 8 -143.3143148 -0.336183E-06 0.232E-03 0.70 4.5 T 9 -143.3143148 -0.518038E-07 0.144E-03 0.70 7.2 T 10 -143.3143149 -0.146734E-07 0.553E-04 0.70 18.8 T 11 -143.3143149 -0.667029E-09 0.322E-04 0.70 32.3 T SCC iter. ... 0 min, 0.284 sec gradient ... 0 min, 0.056 sec * total energy : -141.1819482 Eh change -0.1943745E-02 Eh gradient norm : 0.0141199 Eh/α predicted -0.2074526E-02 ( 6.73%) displ. norm : 0.2864308 α lambda -0.1267221E-02 maximum displ.: 0.1209693 α in ANC's #11, #6, #14, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -143.3154715 -0.143315E+03 0.103E-01 0.71 0.0 T 2 -143.3149177 0.553743E-03 0.157E-01 0.71 1.0 T 3 -143.3159036 -0.985917E-03 0.470E-02 0.71 1.0 T 4 -143.3158557 0.479109E-04 0.398E-02 0.71 1.0 T 5 -143.3159195 -0.637192E-04 0.196E-02 0.71 1.0 T 6 -143.3159263 -0.679898E-05 0.334E-03 0.71 3.1 T 7 -143.3159264 -0.113205E-06 0.274E-03 0.71 3.8 T 8 -143.3159264 -0.376164E-07 0.162E-03 0.71 6.5 T 9 -143.3159264 -0.398456E-07 0.673E-04 0.71 15.5 T 10 -143.3159264 -0.373487E-08 0.322E-04 0.71 32.4 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.058 sec * total energy : -141.1828287 Eh change -0.8804948E-03 Eh gradient norm : 0.0081914 Eh/α predicted -0.6855952E-03 ( -22.14%) displ. norm : 0.4660073 α lambda -0.1189903E-02 maximum displ.: 0.2467080 α in ANC's #11, #6, #14, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -143.3194237 -0.143319E+03 0.108E-01 0.71 0.0 T 2 -143.3183868 0.103689E-02 0.181E-01 0.71 1.0 T 3 -143.3200718 -0.168495E-02 0.552E-02 0.71 1.0 T 4 -143.3200697 0.204210E-05 0.378E-02 0.71 1.0 T 5 -143.3201051 -0.354359E-04 0.219E-02 0.71 1.0 T 6 -143.3201133 -0.815427E-05 0.484E-03 0.71 2.2 T 7 -143.3201137 -0.392248E-06 0.279E-03 0.71 3.7 T 8 -143.3201138 -0.746531E-07 0.196E-03 0.71 5.3 T 9 -143.3201138 -0.347405E-07 0.873E-04 0.71 11.9 T 10 -143.3201138 -0.229338E-08 0.465E-04 0.71 22.4 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.058 sec * total energy : -141.1836271 Eh change -0.7984524E-03 Eh gradient norm : 0.0095665 Eh/α predicted -0.7241571E-03 ( -9.30%) displ. norm : 0.3788704 α lambda -0.5970199E-03 maximum displ.: 0.1725535 α in ANC's #11, #6, #14, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -143.3197721 -0.143320E+03 0.730E-02 0.72 0.0 T 2 -143.3194702 0.301951E-03 0.110E-01 0.72 1.0 T 3 -143.3199636 -0.493404E-03 0.378E-02 0.72 1.0 T 4 -143.3199231 0.404934E-04 0.321E-02 0.72 1.0 T 5 -143.3199676 -0.445634E-04 0.121E-02 0.72 1.0 T 6 -143.3199720 -0.439306E-05 0.238E-03 0.72 4.4 T 7 -143.3199720 0.988297E-08 0.194E-03 0.72 5.4 T 8 -143.3199721 -0.707734E-07 0.114E-03 0.72 9.2 T 9 -143.3199721 -0.157236E-07 0.379E-04 0.72 27.5 T 10 -143.3199721 -0.192173E-08 0.215E-04 0.72 48.5 T SCC iter. ... 0 min, 0.259 sec gradient ... 0 min, 0.055 sec * total energy : -141.1840677 Eh change -0.4405974E-03 Eh gradient norm : 0.0100228 Eh/α predicted -0.3413781E-03 ( -22.52%) displ. norm : 0.4010968 α lambda -0.5671572E-03 maximum displ.: 0.2011789 α in ANC's #6, #11, #14, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -143.3230279 -0.143323E+03 0.681E-02 0.72 0.0 T 2 -143.3229755 0.524156E-04 0.914E-02 0.72 1.0 T 3 -143.3230946 -0.119088E-03 0.360E-02 0.72 1.0 T 4 -143.3230784 0.162468E-04 0.239E-02 0.72 1.0 T 5 -143.3230979 -0.195864E-04 0.762E-03 0.73 1.4 T 6 -143.3230993 -0.141315E-05 0.220E-03 0.73 4.7 T 7 -143.3230995 -0.103721E-06 0.163E-03 0.73 6.4 T 8 -143.3230995 -0.449834E-07 0.749E-04 0.73 13.9 T 9 -143.3230995 -0.444118E-09 0.421E-04 0.72 24.8 T SCC iter. ... 0 min, 0.233 sec gradient ... 0 min, 0.060 sec * total energy : -141.1845024 Eh change -0.4347150E-03 Eh gradient norm : 0.0055351 Eh/α predicted -0.3292014E-03 ( -24.27%) displ. norm : 0.4150989 α lambda -0.4689445E-03 maximum displ.: 0.2238408 α in ANC's #6, #14, #4, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -143.3237518 -0.143324E+03 0.661E-02 0.72 0.0 T 2 -143.3236751 0.767260E-04 0.879E-02 0.72 1.0 T 3 -143.3238531 -0.178058E-03 0.370E-02 0.73 1.0 T 4 -143.3238359 0.172699E-04 0.221E-02 0.73 1.0 T 5 -143.3238564 -0.205310E-04 0.955E-03 0.73 1.1 T 6 -143.3238598 -0.334646E-05 0.274E-03 0.73 3.8 T 7 -143.3238599 -0.121237E-06 0.149E-03 0.73 7.0 T 8 -143.3238599 -0.159172E-07 0.912E-04 0.73 11.4 T 9 -143.3238599 -0.129901E-07 0.467E-04 0.73 22.3 T SCC iter. ... 0 min, 0.231 sec gradient ... 0 min, 0.057 sec * total energy : -141.1848589 Eh change -0.3564606E-03 Eh gradient norm : 0.0047566 Eh/α predicted -0.2748747E-03 ( -22.89%) displ. norm : 0.4032241 α lambda -0.3542444E-03 maximum displ.: 0.2280402 α in ANC's #6, #4, #14, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -143.3236716 -0.143324E+03 0.605E-02 0.72 0.0 T 2 -143.3236070 0.646279E-04 0.757E-02 0.73 1.0 T 3 -143.3237616 -0.154642E-03 0.361E-02 0.73 1.0 T 4 -143.3237449 0.167622E-04 0.222E-02 0.73 1.0 T 5 -143.3237657 -0.208531E-04 0.123E-02 0.73 1.0 T 6 -143.3237678 -0.206080E-05 0.227E-03 0.73 4.6 T 7 -143.3237679 -0.861331E-07 0.131E-03 0.73 8.0 T 8 -143.3237679 -0.266863E-07 0.743E-04 0.73 14.0 T 9 -143.3237679 -0.322004E-08 0.404E-04 0.73 25.8 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.057 sec * total energy : -141.1851237 Eh change -0.2647521E-03 Eh gradient norm : 0.0043879 Eh/α predicted -0.2059213E-03 ( -22.22%) displ. norm : 0.3467085 α lambda -0.2646908E-03 maximum displ.: 0.2015580 α in ANC's #6, #4, #14, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -143.3245305 -0.143325E+03 0.478E-02 0.72 0.0 T 2 -143.3245134 0.170278E-04 0.621E-02 0.72 1.0 T 3 -143.3245649 -0.514624E-04 0.255E-02 0.72 1.0 T 4 -143.3245573 0.763450E-05 0.153E-02 0.73 1.0 T 5 -143.3245670 -0.974954E-05 0.582E-03 0.73 1.8 T 6 -143.3245677 -0.637783E-06 0.162E-03 0.72 6.4 T 7 -143.3245677 -0.306690E-07 0.923E-04 0.72 11.3 T 8 -143.3245677 -0.194715E-07 0.569E-04 0.72 18.3 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.064 sec * total energy : -141.1853153 Eh change -0.1916555E-03 Eh gradient norm : 0.0046283 Eh/α predicted -0.1482587E-03 ( -22.64%) displ. norm : 0.2965902 α lambda -0.1895310E-03 maximum displ.: 0.1746467 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -143.3234456 -0.143323E+03 0.384E-02 0.72 0.0 T 2 -143.3234397 0.590082E-05 0.531E-02 0.72 1.0 T 3 -143.3234650 -0.253245E-04 0.181E-02 0.72 1.0 T 4 -143.3234576 0.741847E-05 0.143E-02 0.72 1.0 T 5 -143.3234660 -0.840629E-05 0.688E-03 0.72 1.5 T 6 -143.3234664 -0.415699E-06 0.968E-04 0.72 10.8 T 7 -143.3234664 -0.658892E-08 0.668E-04 0.72 15.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.060 sec * total energy : -141.1854546 Eh change -0.1393116E-03 Eh gradient norm : 0.0025739 Eh/α predicted -0.1031022E-03 ( -25.99%) displ. norm : 0.2548217 α lambda -0.1382959E-03 maximum displ.: 0.1483001 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -143.3238696 -0.143324E+03 0.291E-02 0.72 0.0 T 2 -143.3238709 -0.137276E-05 0.221E-02 0.72 1.0 T 3 -143.3238751 -0.411367E-05 0.217E-02 0.72 1.0 T 4 -143.3238740 0.101440E-05 0.778E-03 0.72 1.3 T 5 -143.3238782 -0.415333E-05 0.371E-03 0.72 2.8 T 6 -143.3238784 -0.173637E-06 0.787E-04 0.72 13.3 T 7 -143.3238784 -0.843224E-08 0.497E-04 0.72 21.0 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.056 sec * total energy : -141.1855550 Eh change -0.1003597E-03 Eh gradient norm : 0.0025536 Eh/α predicted -0.7363961E-04 ( -26.62%) displ. norm : 0.2189136 α lambda -0.9945710E-04 maximum displ.: 0.1226005 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -143.3233132 -0.143323E+03 0.306E-02 0.72 0.0 T 2 -143.3232927 0.205397E-04 0.386E-02 0.72 1.0 T 3 -143.3233297 -0.370579E-04 0.178E-02 0.72 1.0 T 4 -143.3233243 0.538905E-05 0.130E-02 0.72 1.0 T 5 -143.3233307 -0.635734E-05 0.364E-03 0.72 2.9 T 6 -143.3233311 -0.400072E-06 0.122E-03 0.72 8.5 T 7 -143.3233311 -0.258989E-07 0.692E-04 0.72 15.1 T 8 -143.3233311 -0.143770E-07 0.408E-04 0.72 25.6 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.059 sec * total energy : -141.1856262 Eh change -0.7117029E-04 Eh gradient norm : 0.0031332 Eh/α predicted -0.5211427E-04 ( -26.78%) displ. norm : 0.1880408 α lambda -0.7288624E-04 maximum displ.: 0.0975289 α in ANC's #6, #4, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -143.3238090 -0.143324E+03 0.308E-02 0.72 0.0 T 2 -143.3238039 0.517133E-05 0.378E-02 0.72 1.0 T 3 -143.3238155 -0.116453E-04 0.153E-02 0.72 1.0 T 4 -143.3238120 0.349911E-05 0.121E-02 0.72 1.0 T 5 -143.3238158 -0.380139E-05 0.362E-03 0.72 2.9 T 6 -143.3238160 -0.190846E-06 0.641E-04 0.72 16.3 T 7 -143.3238160 -0.265547E-08 0.426E-04 0.72 24.5 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.059 sec * total energy : -141.1856747 Eh change -0.4856214E-04 Eh gradient norm : 0.0022935 Eh/α predicted -0.3773435E-04 ( -22.30%) displ. norm : 0.1269671 α lambda -0.4024330E-04 maximum displ.: 0.0613834 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -143.3238986 -0.143324E+03 0.219E-02 0.72 0.0 T 2 -143.3238962 0.239420E-05 0.225E-02 0.72 1.0 T 3 -143.3239008 -0.460517E-05 0.135E-02 0.72 1.0 T 4 -143.3239001 0.768660E-06 0.943E-03 0.72 1.1 T 5 -143.3239015 -0.146399E-05 0.182E-03 0.72 5.7 T 6 -143.3239016 -0.607689E-07 0.628E-04 0.72 16.6 T 7 -143.3239016 -0.370815E-08 0.297E-04 0.72 35.2 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.056 sec * total energy : -141.1857025 Eh change -0.2780367E-04 Eh gradient norm : 0.0015694 Eh/α predicted -0.2044784E-04 ( -26.46%) displ. norm : 0.1457058 α lambda -0.2877517E-04 maximum displ.: 0.0725542 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -143.3242689 -0.143324E+03 0.275E-02 0.72 0.0 T 2 -143.3242677 0.125531E-05 0.275E-02 0.72 1.0 T 3 -143.3242711 -0.344010E-05 0.174E-02 0.72 1.0 T 4 -143.3242706 0.547998E-06 0.872E-03 0.73 1.2 T 5 -143.3242719 -0.134867E-05 0.242E-03 0.72 4.3 T 6 -143.3242720 -0.482099E-07 0.712E-04 0.72 14.6 T 7 -143.3242720 -0.415366E-08 0.361E-04 0.72 28.9 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.057 sec * total energy : -141.1857287 Eh change -0.2622968E-04 Eh gradient norm : 0.0018944 Eh/α predicted -0.1452625E-04 ( -44.62%) displ. norm : 0.0938847 α lambda -0.1943725E-04 maximum displ.: 0.0492042 α in ANC's #3, #1, #14, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -143.3244214 -0.143324E+03 0.170E-02 0.73 0.0 T 2 -143.3244190 0.238984E-05 0.141E-02 0.73 1.0 T 3 -143.3244207 -0.169032E-05 0.140E-02 0.73 1.0 T 4 -143.3244218 -0.118482E-05 0.696E-03 0.73 1.5 T 5 -143.3244237 -0.184661E-05 0.161E-03 0.73 6.5 T 6 -143.3244238 -0.779511E-07 0.455E-04 0.73 22.9 T 7 -143.3244238 -0.138843E-08 0.291E-04 0.73 35.8 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.056 sec * total energy : -141.1857503 Eh change -0.2155982E-04 Eh gradient norm : 0.0023549 Eh/α predicted -0.9759398E-05 ( -54.73%) displ. norm : 0.1156200 α lambda -0.3120123E-04 maximum displ.: 0.0592072 α in ANC's #3, #1, #14, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -143.3242169 -0.143324E+03 0.215E-02 0.73 0.0 T 2 -143.3242142 0.274733E-05 0.215E-02 0.73 1.0 T 3 -143.3242187 -0.454653E-05 0.153E-02 0.73 1.0 T 4 -143.3242173 0.140078E-05 0.756E-03 0.73 1.4 T 5 -143.3242197 -0.242771E-05 0.240E-03 0.73 4.3 T 6 -143.3242198 -0.782258E-07 0.436E-04 0.73 23.9 T 7 -143.3242198 -0.175524E-08 0.327E-04 0.73 31.9 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.059 sec * total energy : -141.1857734 Eh change -0.2311843E-04 Eh gradient norm : 0.0015769 Eh/α predicted -0.1581102E-04 ( -31.61%) displ. norm : 0.2272520 α lambda -0.2791346E-04 maximum displ.: 0.1186729 α in ANC's #3, #14, #1, ... * RMSD in coord.: 0.4098369 α energy gain -0.3004683E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0089960272966407E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010186 0.010456 0.010630 0.010680 0.011029 0.011139 0.011232 0.011482 0.011613 0.011675 0.011913 Highest eigenvalues 2.165906 2.167928 2.260020 2.261686 2.262007 2.287176 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -143.3240917 -0.143324E+03 0.388E-02 0.73 0.0 T 2 -143.3240920 -0.328618E-06 0.252E-02 0.73 1.0 T 3 -143.3240860 0.606787E-05 0.287E-02 0.73 1.0 T 4 -143.3240937 -0.771809E-05 0.668E-03 0.73 1.6 T 5 -143.3240951 -0.144970E-05 0.166E-03 0.73 6.3 T 6 -143.3240951 -0.171011E-07 0.910E-04 0.73 11.5 T 7 -143.3240952 -0.750686E-08 0.512E-04 0.73 20.3 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.059 sec * total energy : -141.1857987 Eh change -0.2525787E-04 Eh gradient norm : 0.0015392 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0321921 α lambda -0.2266083E-05 maximum displ.: 0.0139897 α in ANC's #3, #13, #1, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -143.3244222 -0.143324E+03 0.790E-03 0.73 0.0 T 2 -143.3244220 0.226736E-06 0.728E-03 0.73 1.4 T 3 -143.3244226 -0.650225E-06 0.502E-03 0.73 2.1 T 4 -143.3244227 -0.273382E-07 0.325E-03 0.73 3.2 T 5 -143.3244228 -0.139244E-06 0.548E-04 0.73 19.0 T 6 -143.3244228 -0.736145E-08 0.303E-04 0.73 34.4 T SCC iter. ... 0 min, 0.156 sec gradient ... 0 min, 0.061 sec * total energy : -141.1858093 Eh change -0.1060192E-04 Eh gradient norm : 0.0008532 Eh/α predicted -0.5270292E-05 ( -50.29%) displ. norm : 0.0593792 α lambda -0.1050369E-04 maximum displ.: 0.0290528 α in ANC's #3, #13, #1, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -143.3245073 -0.143325E+03 0.123E-02 0.72 0.0 T 2 -143.3245044 0.286212E-05 0.127E-02 0.73 1.0 T 3 -143.3245086 -0.415622E-05 0.807E-03 0.73 1.3 T 4 -143.3245091 -0.543873E-06 0.482E-03 0.72 2.2 T 5 -143.3245093 -0.163406E-06 0.145E-03 0.72 7.2 T 6 -143.3245094 -0.631547E-07 0.466E-04 0.73 22.4 T 7 -143.3245094 -0.115472E-08 0.300E-04 0.73 34.8 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.058 sec * total energy : -141.1858165 Eh change -0.7167747E-05 Eh gradient norm : 0.0011399 Eh/α predicted -0.5270035E-05 ( -26.48%) displ. norm : 0.0386573 α lambda -0.5354012E-05 maximum displ.: 0.0213427 α in ANC's #3, #1, #13, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -143.3243616 -0.143324E+03 0.866E-03 0.72 0.0 T 2 -143.3243612 0.386784E-06 0.117E-02 0.72 1.0 T 3 -143.3243620 -0.837864E-06 0.405E-03 0.72 2.6 T 4 -143.3243620 0.291171E-07 0.292E-03 0.72 3.6 T 5 -143.3243620 -0.655616E-07 0.944E-04 0.72 11.0 T 6 -143.3243620 -0.854416E-08 0.248E-04 0.72 42.1 T SCC iter. ... 0 min, 0.155 sec gradient ... 0 min, 0.060 sec * total energy : -141.1858200 Eh change -0.3529139E-05 Eh gradient norm : 0.0009569 Eh/α predicted -0.2679681E-05 ( -24.07%) displ. norm : 0.0354157 α lambda -0.4759627E-05 maximum displ.: 0.0202402 α in ANC's #3, #1, #2, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 24 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0300934 Eh -18.8839 kcal/mol total RMSD : 0.4112390 a0 0.2176 Å total power (kW/mol): -3.2920908 (step) -10.4606 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.553 sec optimizer setup ... 0 min, 0.001 sec ( 0.016%) model hessian ... 0 min, 0.487 sec ( 6.446%) ANC generation ... 0 min, 0.034 sec ( 0.457%) coordinate transformation ... 0 min, 0.003 sec ( 0.045%) single point calculation ... 0 min, 6.996 sec ( 92.619%) optimization log ... 0 min, 0.011 sec ( 0.143%) hessian update ... 0 min, 0.002 sec ( 0.028%) rational function ... 0 min, 0.010 sec ( 0.134%) ================ final structure: ================ 92 xtb: 6.5.1 (b24c23e) N -2.57382334949664 4.73684932878364 7.84503126449350 Mo -2.75154545807940 2.98032333769018 6.90882746735968 N -2.77218063280031 1.74560849623834 8.40035058852934 C -1.69778073721045 1.66403817900267 9.36496318894068 C -0.75750697023754 2.85032582511367 9.17534940882638 N -0.67454372912741 3.17289872269038 7.74750497864272 C -0.19653036903406 4.54946671324995 7.58163075862454 C -1.35830237967290 5.50172825100304 7.91526104568713 C 0.17524164322805 2.20637334866680 7.04438282608016 C -0.22297023586320 2.11174577452536 5.57515033966099 N -1.64440053510111 1.91005802853819 5.44046266431049 H -1.38412102135936 6.33825683444897 7.19531435730838 H -1.23265537511149 5.94608993298699 8.91646436906520 H 0.10698874491512 4.68674885576478 6.54171236011190 H 0.67636276696344 4.73421300954369 8.22139469875339 H 0.32312590246691 1.27290398647995 5.11728248702382 H 0.09894735569661 3.02072920021761 5.02320220113526 H 0.01960123379337 1.22213925063271 7.49410631283368 H 1.23632334473970 2.47476459441477 7.14042289930402 H -2.09002267084341 1.68538525904364 10.39350437289285 H -1.15884540885450 0.70419166457189 9.25048318980442 H -1.18360688622048 3.71519243073796 9.68758603822431 H 0.23870518791501 2.64133126929795 9.58760577049220 C -3.81802821949892 5.40206134973132 7.63939553081367 C -4.57366426568615 4.11342132854444 7.38363934947825 C -5.55198278424795 4.00457426335937 6.27460667123113 C -5.47806593012565 2.84306055977434 5.59695615693882 N -4.38926990453772 2.02738653594293 5.93978054528167 C -4.39848607102762 0.78870561148721 5.47587812904184 N -5.27625939391769 0.19465129975821 4.71731888976470 C -6.31955477682993 0.96665483294137 4.26654766274438 C -7.28017792046553 0.39196767985796 3.43141687291748 C -8.31119781500693 1.15490266361521 2.92659914525847 C -8.40234642143893 2.50245559044834 3.24287774374646 C -7.47740963486952 3.07700292070502 4.09487820150173 C -6.43928028575153 2.32371774546440 4.63076338645326 C -2.00203218924462 1.65430249779381 4.06985242705999 C -1.93373596925093 0.20882432561509 3.70172712694607 C -2.74774222240403 -0.41290428828393 2.84068591134287 C -3.83772425184269 0.20818023199195 2.11486858869270 N -3.84326488661681 1.52877045419768 1.99967291296253 C -4.81555307103444 2.09637848525552 1.28796954657445 N -5.74796339250139 1.50269786120022 0.60370115762065 C -5.79685430648247 0.15244721392622 0.70145162257163 C -6.80960885514945 -0.53721041344725 0.00683389822608 C -6.91782877297688 -1.89523136233970 0.12567815171125 C -6.02512981517073 -2.60882188309823 0.93918735193654 C -5.01923605055474 -1.96423525871855 1.60898677607634 C -4.86370474901979 -0.57042689739250 1.49382214617395 C -3.78067930968713 0.73908065056754 8.68542204545751 C -5.05205405303894 1.37754093106670 9.13773759958020 C -6.27943957973010 1.09360805384483 8.69084590639471 C -6.61679649768375 0.03545396884457 7.75422455092316 N -5.82004762459778 -1.02031055400888 7.69349354711232 C -6.19297691693386 -2.03885950265835 6.91895426455428 N -7.30880727960659 -2.17158177076531 6.26445864720629 C -8.13765737148106 -1.10259069886478 6.26553892087058 C -9.34398269338994 -1.17128323347332 5.54136698721289 C -10.17018710077851 -0.08354867651429 5.48682210910662 C -9.82209067549593 1.10901651471043 6.13837274543278 C -8.66635677437281 1.19655088792182 6.86620608618574 C -7.81068486153890 0.08494122864124 6.97436785717953 H -3.79721366273094 6.07218127512243 6.75847699996373 H -4.15589777239791 5.98759583681449 8.51270013028319 H -5.08713849439442 3.83192784846570 8.31568046551921 H -6.34703170284859 4.72482790065347 6.14431327978528 H -3.55598151147388 0.16047642538473 5.75701271159636 H -7.19289226135185 -0.65861303567326 3.19519736700578 H -9.04572208205055 0.70093318839732 2.27737484241885 H -9.20030482969961 3.10181770674363 2.83015185775483 H -7.55842447325167 4.12495457047078 4.34465046862837 H -1.34456373790923 2.22125298273552 3.38063442995944 H -3.01427171684120 2.00905816048237 3.86337152817720 H -1.18341511856857 -0.37820778203703 4.21889937981916 H -2.61780300725232 -1.47304320008118 2.67880239768267 H -4.79295828399444 3.18027727034387 1.25355867266374 H -7.49375563944547 0.04335533871525 -0.59204364459222 H -7.69997367914040 -2.42636027374617 -0.39617780045480 H -6.13860148758170 -3.67803465028968 1.03888281287642 H -4.35749400070648 -2.52729329451434 2.24832544048062 H -3.44133002657259 0.05041905111774 9.47462007289387 H -3.99231997407272 0.12818968708453 7.80467472763671 H -4.92799343589955 2.17034544261988 9.86639001758762 H -7.11755488842732 1.67480031610442 9.05079351647644 H -5.49798320758495 -2.87015342459624 6.87658803731533 H -9.57246294128561 -2.09009679284018 5.02433938216105 H -11.09218421633868 -0.12939775367432 4.92691637932592 H -10.47443582894690 1.96523810123561 6.05837108995938 H -8.39711895977865 2.12597958056045 7.34440306449357 N -2.38583331254423 3.97372771698673 5.43322375650813 N -2.18055239785199 4.54043793960159 4.39625084021512 H -1.23318107577040 4.90796542652371 4.21271501746495 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9984 N1-C8=1.4379 N1-C24=1.4258 Mo2-N1=1.9984 Mo2-N3=1.9364 Mo2-N6=2.2482 Mo2-N11=2.1278 Mo2-C24=2.7452 Mo2-C25=2.1976 Mo2-N28=2.1282 Mo2-N90=1.8160 N3-Mo2=1.9364 N3-C4=1.4462 N3-C50=1.4531 C4-N3=1.4462 C4-C5=1.5256 C4-H20=1.1010 C4-H21=1.1067 C5-C4=1.5256 C5-N6=1.4662 C5-H22=1.0918 C5-H23=1.0982 N6-Mo2=2.2482 N6-C5=1.4662 N6-C7=1.4666 N6-C9=1.4665 C7-N6=1.4666 C7-C8=1.5388 C7-H14=1.0920 C7-H15=1.0979 C8-N1=1.4379 C8-C7=1.5388 C8-H12=1.1040 C8-H13=1.1026 C9-N6=1.4665 C9-C10=1.5252 C9-H18=1.0932 C9-H19=1.0987 C10-C9=1.5252 C10-N11=1.4420 C10-H16=1.1007 C10-H17=1.1111 N11-Mo2=2.1278 N11-C10=1.4420 N11-C37=1.4394 H12-C8=1.1040 H13-C8=1.1026 H14-C7=1.0920 H15-C7=1.0979 H16-C10=1.1007 H17-C10=1.1111 H18-C9=1.0932 H19-C9=1.0987 H20-C4=1.1010 H21-C4=1.1067 H22-C5=1.0918 H23-C5=1.0982 C24-N1=1.4258 C24-Mo2=2.7452 C24-C25=1.5156 C24-H63=1.1070 C24-H64=1.1044 C25-Mo2=2.1976 C25-C24=1.5156 C25-C26=1.4829 C25-H65=1.1007 C26-C25=1.4829 C26-C27=1.3468 C26-H66=1.0807 C27-C26=1.3468 C27-N28=1.4030 C27-C36=1.4585 N28-Mo2=2.1282 N28-C27=1.4030 N28-C29=1.3227 C29-N28=1.3227 C29-N30=1.3034 C29-H67=1.0879 N30-C29=1.3034 N30-C31=1.3739 C31-N30=1.3739 C31-C32=1.3966 C31-C36=1.4102 C32-C31=1.3966 C32-C33=1.3784 C32-H68=1.0803 C33-C32=1.3784 C33-C34=1.3872 C33-H69=1.0803 C34-C33=1.3872 C34-C35=1.3826 C34-H70=1.0800 C35-C34=1.3826 C35-C36=1.3901 C35-H71=1.0803 C36-C27=1.4585 C36-C31=1.4102 C36-C35=1.3901 C37-N11=1.4394 C37-C38=1.4932 C37-H72=1.1085 C37-H73=1.0923 C38-C37=1.4932 C38-C39=1.3381 C38-H74=1.0840 C39-C38=1.3381 C39-C40=1.4494 C39-H75=1.0803 C40-C39=1.4494 C40-N41=1.3256 C40-C49=1.4299 N41-C40=1.3256 N41-C42=1.3319 C42-N41=1.3319 C42-N43=1.3000 C42-H76=1.0847 N43-C42=1.3000 N43-C44=1.3547 C44-N43=1.3547 C44-C45=1.4085 C44-C49=1.4217 C45-C44=1.4085 C45-C46=1.3675 C45-H77=1.0788 C46-C45=1.3675 C46-C47=1.4028 C46-H78=1.0799 C47-C46=1.4028 C47-C48=1.3697 C47-H79=1.0798 C48-C47=1.3697 C48-C49=1.4072 C48-H80=1.0787 C49-C40=1.4299 C49-C44=1.4217 C49-C48=1.4072 C50-N3=1.4531 C50-C51=1.4929 C50-H81=1.1010 C50-H82=1.0926 C51-C50=1.4929 C51-C52=1.3367 C51-H83=1.0839 C52-C51=1.3367 C52-C53=1.4528 C52-H84=1.0816 C53-C52=1.4528 C53-N54=1.3241 C53-C62=1.4269 N54-C53=1.3241 N54-C55=1.3328 C55-N54=1.3328 C55-N56=1.3004 C55-H85=1.0844 N56-C55=1.3004 N56-C57=1.3527 C57-N56=1.3527 C57-C58=1.4087 C57-C62=1.4211 C58-C57=1.4087 C58-C59=1.3670 C58-H86=1.0788 C59-C58=1.3670 C59-C60=1.4028 C59-H87=1.0797 C60-C59=1.4028 C60-C61=1.3686 C60-H88=1.0794 C61-C60=1.3686 C61-C62=1.4070 C61-H89=1.0794 C62-C53=1.4269 C62-C57=1.4211 C62-C61=1.4070 H63-C24=1.1070 H64-C24=1.1044 H65-C25=1.1007 H66-C26=1.0807 H67-C29=1.0879 H68-C32=1.0803 H69-C33=1.0803 H70-C34=1.0800 H71-C35=1.0803 H72-C37=1.1085 H73-C37=1.0923 H74-C38=1.0840 H75-C39=1.0803 H76-C42=1.0847 H77-C45=1.0788 H78-C46=1.0799 H79-C47=1.0798 H80-C48=1.0787 H81-C50=1.1010 H82-C50=1.0926 H83-C51=1.0839 H84-C52=1.0816 H85-C55=1.0844 H86-C58=1.0788 H87-C59=1.0797 H88-C60=1.0794 H89-C61=1.0794 N90-Mo2=1.8160 N90-N91=1.1994 N91-N90=1.1994 N91-H92=1.0326 H92-N91=1.0326 C H Rav=1.0904 sigma=0.0105 Rmin=1.0787 Rmax=1.1111 39 C C Rav=1.4215 sigma=0.0551 Rmin=1.3367 Rmax=1.5388 33 N H Rav=1.0326 sigma=0.0000 Rmin=1.0326 Rmax=1.0326 1 N C Rav=1.3842 sigma=0.0613 Rmin=1.3000 Rmax=1.4666 21 N N Rav=1.1994 sigma=0.0000 Rmin=1.1994 Rmax=1.1994 1 Mo C Rav=2.4714 sigma=0.2738 Rmin=2.1976 Rmax=2.7452 2 Mo N Rav=2.0425 sigma=0.1423 Rmin=1.8160 Rmax=2.2482 6 selected bond angles (degree) -------------------- C8-N1-Mo2=124.45 C24-N1-Mo2=105.36 C24-N1-C8=119.77 N3-Mo2-N1=101.57 N6-Mo2-N1= 70.60 N6-Mo2-N3= 77.12 N11-Mo2-N1=135.99 N11-Mo2-N3=102.50 N11-Mo2-N6= 79.62 C24-Mo2-N1= 30.05 C24-Mo2-N3=110.69 C24-Mo2-N6=100.61 C24-Mo2-N11=146.05 C25-Mo2-N1= 61.27 C25-Mo2-N3= 98.83 C25-Mo2-N6=129.88 C25-Mo2-N11=147.13 C25-Mo2-C24= 33.44 N28-Mo2-N1=132.48 N28-Mo2-N3= 93.27 N28-Mo2-N6=156.80 N28-Mo2-N11= 82.01 N28-Mo2-C24=102.55 N28-Mo2-C25= 72.01 N90-Mo2-N1= 83.22 N90-Mo2-N3=167.64 N90-Mo2-N6= 94.03 N90-Mo2-N11= 67.02 N90-Mo2-C24= 79.16 N90-Mo2-C25= 93.47 N90-Mo2-N28= 91.71 C4-N3-Mo2=122.81 C50-N3-Mo2=126.88 C50-N3-C4=110.22 C5-C4-N3=109.34 H20-C4-N3=110.94 H20-C4-C5=108.70 H21-C4-N3=109.98 H21-C4-C5=111.19 H21-C4-H20=106.67 N6-C5-C4=109.09 H22-C5-C4=108.49 H22-C5-N6=107.74 H23-C5-C4=111.37 H23-C5-N6=110.86 H23-C5-H22=109.19 C5-N6-Mo2=106.99 C7-N6-Mo2=109.84 C7-N6-C5=109.58 C9-N6-Mo2=107.46 C9-N6-C5=110.78 C9-N6-C7=112.06 C8-C7-N6=108.07 H14-C7-N6=108.44 H14-C7-C8=109.79 H15-C7-N6=110.56 H15-C7-C8=111.70 H15-C7-H14=108.23 C7-C8-N1=107.37 H12-C8-N1=110.58 H12-C8-C7=110.19 H13-C8-N1=110.80 H13-C8-C7=111.12 H13-C8-H12=106.83 C10-C9-N6=110.58 H18-C9-N6=108.28 H18-C9-C10=107.65 H19-C9-N6=110.90 H19-C9-C10=110.58 H19-C9-H18=108.75 N11-C10-C9=110.86 H16-C10-C9=108.57 H16-C10-N11=110.10 H17-C10-C9=110.62 H17-C10-N11=110.71 H17-C10-H16=105.85 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=104.12 N3-Mo2-N1-C24=248.50 N6-Mo2-N1-C8= 32.38 N6-Mo2-N1-C24=176.76 N11-Mo2-N1-C8=342.14 N11-Mo2-N1-C24=126.52 C24-Mo2-N1-C8=215.62 C25-Mo2-N1-C8=197.93 C25-Mo2-N1-C24=342.32 N28-Mo2-N1-C8=209.57 N28-Mo2-N1-C24=353.95 N90-Mo2-N1-C8=295.67 N90-Mo2-N1-C24= 80.05 C4-N3-Mo2-N1=302.11 C4-N3-Mo2-N6= 8.86 C4-N3-Mo2-N11= 84.98 C4-N3-Mo2-C24=272.23 C4-N3-Mo2-C25=239.80 C4-N3-Mo2-N28=167.51 C4-N3-Mo2-N90= 53.89 C50-N3-Mo2-N1=125.79 C50-N3-Mo2-N6=192.55 C50-N3-Mo2-N11=268.66 C50-N3-Mo2-C24= 95.92 C50-N3-Mo2-C25= 63.49 C50-N3-Mo2-N28=351.19 C50-N3-Mo2-N90=237.58 C5-C4-N3-Mo2= 11.36 C5-C4-N3-C50=188.22 H20-C4-N3-Mo2=131.23 H20-C4-N3-C50=308.09 H21-C4-N3-Mo2=249.01 H21-C4-N3-C50= 65.86 N6-C5-C4-N3=324.75 N6-C5-C4-H20=203.51 N6-C5-C4-H21= 86.38 H22-C5-C4-N3= 81.86 H22-C5-C4-H20=320.62 H22-C5-C4-H21=203.49 H23-C5-C4-N3=202.06 H23-C5-C4-H20= 80.82 H23-C5-C4-H21=323.69 C5-N6-Mo2-N1= 79.73 C5-N6-Mo2-N3=332.36 C5-N6-Mo2-N11=226.84 C5-N6-Mo2-C24= 81.38 C5-N6-Mo2-C25= 63.17 C5-N6-Mo2-N28=265.00 C5-N6-Mo2-N90=161.09 C7-N6-Mo2-N1=320.87 C7-N6-Mo2-N3=213.50 C7-N6-Mo2-N11=107.98 C7-N6-Mo2-C24=322.52 C7-N6-Mo2-C25=304.31 C7-N6-Mo2-N28=146.14 C7-N6-Mo2-N90= 42.23 C9-N6-Mo2-N1=198.74 C9-N6-Mo2-N3= 91.36 C9-N6-Mo2-N11=345.84 C9-N6-Mo2-C24=200.39 C9-N6-Mo2-C25=182.17 C9-N6-Mo2-N28= 24.01 C9-N6-Mo2-N90=280.10 Mo2-N6-C5-C4= 40.70 Mo2-N6-C5-H22=283.12 Mo2-N6-C5-H23=163.70 C7-N6-C5-C4=159.73 C7-N6-C5-H22= 42.14 C7-N6-C5-H23=282.72 C9-N6-C5-C4=283.87 C9-N6-C5-H22=166.28 C9-N6-C5-H23= 46.86 C8-C7-N6-Mo2= 41.58 C8-C7-N6-C5=284.33 C8-C7-N6-C9=160.94 H14-C7-N6-Mo2=282.62 H14-C7-N6-C5=165.37 H14-C7-N6-C9= 41.98 H15-C7-N6-Mo2=164.12 H15-C7-N6-C5= 46.87 H15-C7-N6-C9=283.48 C7-C8-N1-Mo2=341.69 C7-C8-N1-C24=202.00 H12-C8-N1-Mo2=101.93 H12-C8-N1-C24=322.25 H13-C8-N1-Mo2=220.18 H13-C8-N1-C24= 80.50 N1-C8-C7-N6=341.79 N1-C8-C7-H14= 99.89 N1-C8-C7-H15=219.96 H12-C8-C7-N6=221.30 H12-C8-C7-H14=339.40 H12-C8-C7-H15= 99.47 H13-C8-C7-N6=103.10 H13-C8-C7-H14=221.20 H13-C8-C7-H15=341.26 C10-C9-N6-Mo2= 37.20 C10-C9-N6-C5=153.75 C10-C9-N6-C7=276.46 H18-C9-N6-Mo2=279.49 H18-C9-N6-C5= 36.03 H18-C9-N6-C7=158.74 H19-C9-N6-Mo2=160.24 H19-C9-N6-C5=276.79 H19-C9-N6-C7= 39.50 N11-C10-C9-N6=309.75 N11-C10-C9-H18= 67.85 N11-C10-C9-H19=186.52 H16-C10-C9-N6=188.69 H16-C10-C9-H18=306.79 H16-C10-C9-H19= 65.46 H17-C10-C9-N6= 72.95 H17-C10-C9-H18=191.05 H17-C10-C9-H19=309.73 CMA Distance (Angstroems) --------------------------- R(CMA): 5.4104 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 254 : : # atomic orbitals 253 : : # shells 145 : : # electrons 262 : : 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 -143.3243620 -0.143324E+03 0.176E-04 0.72 0.0 T 2 -143.3243620 0.134918E-09 0.228E-04 0.72 45.7 T 3 -143.3243620 -0.564057E-09 0.797E-05 0.72 130.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7102260 -19.3262 ... ... ... ... 125 2.0000 -0.3721173 -10.1258 126 2.0000 -0.3695776 -10.0567 127 2.0000 -0.3654654 -9.9448 128 2.0000 -0.3615537 -9.8384 129 2.0000 -0.3574786 -9.7275 130 2.0000 -0.3413125 -9.2876 131 2.0000 -0.3281736 -8.9301 (HOMO) 132 0.0000 -0.3015491 -8.2056 (LUMO) 133 0.0000 -0.3009313 -8.1888 134 -0.2879649 -7.8359 135 -0.2589579 -7.0466 136 -0.2561102 -6.9691 ... ... ... 253 1.9116240 52.0179 ------------------------------------------------------------- HL-Gap 0.0266245 Eh 0.7245 eV Fermi-level -0.3150609 Eh -8.5732 eV SCC (total) 0 d, 0 h, 0 min, 0.167 sec SCC setup ... 0 min, 0.003 sec ( 1.790%) Dispersion ... 0 min, 0.002 sec ( 1.243%) classical contributions ... 0 min, 0.000 sec ( 0.176%) integral evaluation ... 0 min, 0.019 sec ( 11.462%) iterations ... 0 min, 0.083 sec ( 49.328%) molecular gradient ... 0 min, 0.059 sec ( 35.057%) printout ... 0 min, 0.002 sec ( 0.904%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -141.185819983978 Eh :: :: total w/o Gsasa/hb -141.147218538104 Eh :: :: gradient norm 0.000956266531 Eh/a0 :: :: HOMO-LUMO gap 0.724488903720 eV :: ::.................................................:: :: SCC energy -143.324362049616 Eh :: :: -> isotropic ES 0.149324076917 Eh :: :: -> anisotropic ES 0.021265722624 Eh :: :: -> anisotropic XC 0.106438011356 Eh :: :: -> dispersion -0.165675477130 Eh :: :: -> Gsolv -0.066094057127 Eh :: :: -> Gelec -0.027492611252 Eh :: :: -> Gsasa -0.043125325746 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.128302344665 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 : 0.00096 estimated CPU time 48.98 min estimated wall time 4.09 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 14.81 19.97 23.79 29.77 36.35 46.12 eigval : 54.85 56.18 57.52 64.39 71.06 75.44 eigval : 81.34 98.03 101.02 115.83 122.36 125.60 eigval : 133.83 145.02 147.67 149.60 162.24 165.19 eigval : 168.49 174.36 178.22 192.14 198.67 205.02 eigval : 218.07 224.31 234.05 239.04 250.76 251.82 eigval : 268.16 277.22 285.62 288.87 292.62 327.86 eigval : 343.67 354.18 368.56 371.74 376.04 381.00 eigval : 386.46 393.76 404.01 414.76 418.38 420.02 eigval : 427.71 429.88 432.16 439.80 443.02 452.58 eigval : 459.97 475.99 480.45 487.94 495.19 497.34 eigval : 500.59 502.03 505.09 521.86 527.36 528.80 eigval : 529.94 544.74 550.42 554.87 569.28 576.75 eigval : 588.39 605.80 609.21 621.60 624.24 630.41 eigval : 636.43 660.12 666.74 679.83 724.41 729.65 eigval : 740.77 763.05 764.13 774.10 774.49 778.64 eigval : 780.54 796.22 802.67 805.10 805.53 809.02 eigval : 810.95 855.57 867.90 872.01 873.20 874.31 eigval : 887.54 890.21 893.68 898.48 899.70 900.37 eigval : 902.77 906.96 910.48 911.61 912.64 923.70 eigval : 925.95 927.32 928.02 929.25 936.52 959.54 eigval : 976.56 995.49 1003.42 1018.04 1021.75 1035.79 eigval : 1043.85 1044.71 1050.67 1057.68 1061.70 1069.76 eigval : 1071.44 1073.00 1083.74 1086.09 1091.39 1099.57 eigval : 1102.77 1116.19 1119.99 1126.35 1130.69 1137.39 eigval : 1141.78 1144.03 1145.56 1147.13 1151.89 1176.12 eigval : 1178.14 1181.11 1182.46 1185.82 1197.73 1201.79 eigval : 1205.13 1211.33 1214.09 1215.15 1219.05 1221.10 eigval : 1227.14 1234.10 1236.01 1238.89 1239.90 1243.05 eigval : 1246.86 1249.25 1257.05 1261.07 1271.38 1273.17 eigval : 1283.81 1285.95 1292.07 1301.90 1304.91 1316.34 eigval : 1322.88 1327.70 1329.41 1330.06 1331.56 1335.40 eigval : 1336.13 1348.20 1348.78 1350.19 1353.45 1361.57 eigval : 1380.01 1381.35 1394.90 1395.22 1429.03 1436.34 eigval : 1439.99 1442.24 1443.76 1444.12 1447.81 1454.58 eigval : 1467.98 1477.11 1480.25 1481.40 1489.80 1490.77 eigval : 1500.59 1528.65 1530.16 1532.71 1554.69 1555.00 eigval : 1566.12 1593.34 1602.46 1604.33 1627.47 1640.12 eigval : 1646.88 1780.77 2715.85 2754.96 2756.10 2775.04 eigval : 2794.40 2799.59 2830.39 2839.02 2853.97 2861.64 eigval : 2869.72 2897.53 2900.60 2904.21 2960.89 2963.12 eigval : 2967.19 2968.00 2971.09 2986.47 2992.61 3024.33 eigval : 3027.90 3033.72 3034.68 3049.52 3064.79 3067.47 eigval : 3070.67 3078.05 3079.60 3081.29 3083.11 3086.68 eigval : 3087.85 3089.38 3097.64 3098.67 3104.50 3104.73 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7102261 -19.3262 ... ... ... ... 119 2.0000 -0.4040975 -10.9961 120 2.0000 -0.4034120 -10.9774 121 2.0000 -0.4000112 -10.8849 122 2.0000 -0.3935839 -10.7100 123 2.0000 -0.3884014 -10.5689 124 2.0000 -0.3727338 -10.1426 125 2.0000 -0.3721173 -10.1258 126 2.0000 -0.3695777 -10.0567 127 2.0000 -0.3654654 -9.9448 128 2.0000 -0.3615537 -9.8384 129 2.0000 -0.3574785 -9.7275 130 2.0000 -0.3413125 -9.2876 131 2.0000 -0.3281737 -8.9301 (HOMO) 132 0.0000 -0.3015491 -8.2056 (LUMO) 133 0.0000 -0.3009314 -8.1888 134 -0.2879649 -7.8359 135 -0.2589578 -7.0466 136 -0.2561102 -6.9691 137 -0.2550383 -6.9399 138 -0.2406914 -6.5495 139 -0.2384904 -6.4897 140 -0.2364096 -6.4330 141 -0.2268850 -6.1739 142 -0.2206463 -6.0041 ... ... ... 253 1.9116245 52.0179 ------------------------------------------------------------- HL-Gap 0.0266246 Eh 0.7245 eV Fermi-level -0.3150609 Eh -8.5732 eV # Z covCN q C6AA α(0) 1 7 N 2.802 -0.263 26.806 7.690 2 42 Mo 6.895 0.560 360.279 39.039 3 7 N 2.677 -0.283 27.301 7.760 4 6 C 3.842 0.019 20.232 6.398 5 6 C 3.830 -0.019 20.900 6.505 6 7 N 3.522 -0.087 22.922 7.111 7 6 C 3.806 -0.013 20.806 6.493 8 6 C 3.788 0.011 20.400 6.433 9 6 C 3.818 -0.016 20.852 6.499 10 6 C 3.836 0.020 20.217 6.397 11 7 N 2.701 -0.266 26.881 7.700 12 1 H 0.923 0.041 2.434 2.440 13 1 H 0.923 0.050 2.316 2.380 14 1 H 0.924 0.064 2.153 2.295 15 1 H 0.924 0.069 2.094 2.263 16 1 H 0.923 0.054 2.273 2.358 17 1 H 0.921 0.021 2.725 2.581 18 1 H 0.924 0.083 1.948 2.183 19 1 H 0.923 0.070 2.083 2.257 20 1 H 0.923 0.053 2.285 2.364 21 1 H 0.922 0.036 2.503 2.474 22 1 H 0.924 0.093 1.848 2.126 23 1 H 0.923 0.069 2.092 2.262 24 6 C 4.065 0.021 20.139 6.374 25 6 C 3.922 -0.096 22.262 6.706 26 6 C 2.960 -0.098 30.473 9.055 27 6 C 3.008 0.070 26.425 8.432 28 7 N 2.679 -0.194 25.214 7.458 29 6 C 2.893 0.186 24.022 8.036 30 7 N 1.835 -0.393 31.157 8.272 31 6 C 2.977 0.119 25.383 8.264 32 6 C 2.923 -0.062 29.550 8.914 33 6 C 2.918 -0.042 29.050 8.839 34 6 C 2.918 -0.048 29.194 8.860 35 6 C 2.920 -0.057 29.409 8.893 36 6 C 2.976 -0.028 28.687 8.786 37 6 C 3.768 0.011 20.436 6.443 38 6 C 2.891 -0.029 28.717 8.786 39 6 C 2.899 -0.061 29.519 8.908 40 6 C 2.957 0.138 24.983 8.198 41 7 N 1.840 -0.308 28.836 7.958 42 6 C 2.898 0.168 24.376 8.095 43 7 N 1.838 -0.297 28.555 7.919 44 6 C 2.996 0.110 25.561 8.293 45 6 C 2.919 -0.045 29.118 8.849 46 6 C 2.916 -0.024 28.612 8.771 47 6 C 2.917 -0.030 28.741 8.791 48 6 C 2.914 -0.036 28.884 8.813 49 6 C 2.977 -0.012 28.301 8.726 50 6 C 3.813 0.004 20.501 6.445 51 6 C 2.893 -0.016 28.417 8.740 52 6 C 2.899 -0.061 29.513 8.907 53 6 C 2.961 0.131 25.138 8.224 54 7 N 1.840 -0.298 28.565 7.921 55 6 C 2.902 0.171 24.333 8.088 56 7 N 1.837 -0.287 28.281 7.881 57 6 C 2.996 0.113 25.496 8.283 58 6 C 2.919 -0.046 29.141 8.852 59 6 C 2.917 -0.024 28.607 8.771 60 6 C 2.917 -0.029 28.733 8.790 61 6 C 2.914 -0.040 28.992 8.829 62 6 C 2.979 -0.014 28.361 8.736 63 1 H 0.922 0.022 2.710 2.575 64 1 H 0.923 0.023 2.689 2.564 65 1 H 0.923 0.035 2.516 2.480 66 1 H 0.926 0.018 2.759 2.597 67 1 H 0.925 0.034 2.535 2.490 68 1 H 0.926 0.010 2.884 2.656 69 1 H 0.926 0.026 2.647 2.544 70 1 H 0.926 0.032 2.564 2.504 71 1 H 0.926 0.024 2.670 2.555 72 1 H 0.922 0.033 2.549 2.497 73 1 H 0.924 0.128 1.552 1.948 74 1 H 0.925 0.052 2.294 2.369 75 1 H 0.926 0.049 2.337 2.390 76 1 H 0.925 0.022 2.699 2.569 77 1 H 0.926 0.056 2.252 2.347 78 1 H 0.926 0.057 2.239 2.340 79 1 H 0.926 0.053 2.277 2.360 80 1 H 0.926 0.043 2.415 2.430 81 1 H 0.923 0.048 2.343 2.394 82 1 H 0.924 0.085 1.929 2.172 83 1 H 0.925 0.064 2.152 2.294 84 1 H 0.925 0.049 2.333 2.389 85 1 H 0.925 0.027 2.633 2.537 86 1 H 0.926 0.057 2.239 2.340 87 1 H 0.926 0.056 2.245 2.343 88 1 H 0.926 0.052 2.301 2.372 89 1 H 0.926 0.039 2.460 2.452 90 7 N 1.883 -0.086 23.672 7.213 91 7 N 1.879 -0.186 25.846 7.536 92 1 H 0.859 0.149 1.409 1.860 Mol. C6AA /au·bohr⁶ : 115434.233962 Mol. C8AA /au·bohr⁸ : 3130013.439901 Mol. α(0) /au : 542.031637 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 3.301 -- 24 C 1.018 8 C 1.005 2 Mo 0.940 2 42 Mo 7.129 -- 90 N 1.248 3 N 0.988 1 N 0.940 25 C 0.847 28 N 0.669 11 N 0.653 6 N 0.444 91 N 0.292 3 7 N 3.308 -- 4 C 1.016 50 C 1.000 2 Mo 0.988 4 6 C 3.988 -- 3 N 1.016 5 C 0.988 20 H 0.954 21 H 0.945 5 6 C 3.965 -- 4 C 0.988 6 N 0.967 23 H 0.963 22 H 0.950 6 7 N 3.505 -- 7 C 0.972 9 C 0.969 5 C 0.967 2 Mo 0.444 7 6 C 3.967 -- 8 C 0.983 6 N 0.972 15 H 0.965 14 H 0.958 8 6 C 3.989 -- 1 N 1.005 7 C 0.983 13 H 0.955 12 H 0.952 9 6 C 3.969 -- 10 C 0.992 6 N 0.969 19 H 0.963 18 H 0.949 10 6 C 3.991 -- 11 N 1.023 9 C 0.992 16 H 0.952 17 H 0.937 11 7 N 3.294 -- 10 C 1.023 37 C 1.019 2 Mo 0.653 90 N 0.189 91 N 0.161 12 1 H 0.997 -- 8 C 0.952 13 1 H 0.994 -- 8 C 0.955 14 1 H 0.995 -- 7 C 0.958 15 1 H 0.994 -- 7 C 0.965 16 1 H 0.996 -- 10 C 0.952 17 1 H 0.998 -- 10 C 0.937 18 1 H 0.993 -- 9 C 0.949 19 1 H 0.994 -- 9 C 0.963 20 1 H 0.996 -- 4 C 0.954 21 1 H 0.997 -- 4 C 0.945 22 1 H 0.991 -- 5 C 0.950 23 1 H 0.994 -- 5 C 0.963 24 6 C 3.980 -- 1 N 1.018 25 C 0.979 64 H 0.954 63 H 0.938 25 6 C 3.945 -- 26 C 1.014 24 C 0.979 65 H 0.907 2 Mo 0.847 26 6 C 3.963 -- 27 C 1.652 25 C 1.014 66 H 0.955 27 6 C 3.967 -- 26 C 1.652 36 C 1.082 28 N 1.078 28 7 N 3.487 -- 29 C 1.365 27 C 1.078 2 Mo 0.669 30 N 0.115 29 6 C 3.974 -- 30 N 1.491 28 N 1.365 67 H 0.917 30 7 N 2.984 -- 29 C 1.491 31 C 1.170 28 N 0.115 31 6 C 3.979 -- 32 C 1.340 36 C 1.283 30 N 1.170 32 6 C 3.983 -- 33 C 1.465 31 C 1.340 68 H 0.969 33 6 C 3.988 -- 32 C 1.465 34 C 1.409 69 H 0.971 34 6 C 3.984 -- 35 C 1.446 33 C 1.409 70 H 0.971 35 6 C 3.987 -- 34 C 1.446 36 C 1.389 71 H 0.967 36 6 C 3.987 -- 35 C 1.389 31 C 1.283 27 C 1.082 37 6 C 3.978 -- 11 N 1.019 38 C 1.019 72 H 0.924 73 H 0.900 38 6 C 3.965 -- 39 C 1.797 37 C 1.019 74 H 0.961 39 6 C 3.985 -- 38 C 1.797 40 C 1.116 75 H 0.958 40 6 C 3.964 -- 41 N 1.425 49 C 1.210 39 C 1.116 41 7 N 3.056 -- 40 C 1.425 42 C 1.339 42 6 C 3.970 -- 43 N 1.529 41 N 1.339 76 H 0.956 43 7 N 3.042 -- 42 C 1.529 44 C 1.258 44 6 C 3.976 -- 45 C 1.275 43 N 1.258 49 C 1.248 45 6 C 3.985 -- 46 C 1.551 44 C 1.275 77 H 0.967 48 C 0.117 46 6 C 3.985 -- 45 C 1.551 47 C 1.328 78 H 0.968 47 6 C 3.982 -- 48 C 1.544 46 C 1.328 79 H 0.969 48 6 C 3.988 -- 47 C 1.544 49 C 1.295 80 H 0.963 45 C 0.117 49 6 C 3.988 -- 48 C 1.295 44 C 1.248 40 C 1.210 50 6 C 3.982 -- 51 C 1.015 3 N 1.000 81 H 0.940 82 H 0.916 51 6 C 3.971 -- 52 C 1.804 50 C 1.015 83 H 0.954 52 6 C 3.986 -- 51 C 1.804 53 C 1.104 84 H 0.957 53 6 C 3.968 -- 54 N 1.434 62 C 1.218 52 C 1.104 54 7 N 3.056 -- 53 C 1.434 55 C 1.338 55 6 C 3.969 -- 56 N 1.528 54 N 1.338 85 H 0.956 56 7 N 3.048 -- 55 C 1.528 57 C 1.267 57 6 C 3.976 -- 58 C 1.272 56 N 1.267 62 C 1.245 58 6 C 3.985 -- 59 C 1.553 57 C 1.272 86 H 0.967 61 C 0.117 59 6 C 3.986 -- 58 C 1.553 60 C 1.325 87 H 0.968 60 6 C 3.983 -- 61 C 1.547 59 C 1.325 88 H 0.969 61 6 C 3.990 -- 60 C 1.547 62 C 1.292 89 H 0.964 58 C 0.117 62 6 C 3.988 -- 61 C 1.292 57 C 1.245 53 C 1.218 63 1 H 0.998 -- 24 C 0.938 64 1 H 0.995 -- 24 C 0.954 65 1 H 0.994 -- 25 C 0.907 66 1 H 0.998 -- 26 C 0.955 67 1 H 0.997 -- 29 C 0.917 68 1 H 0.999 -- 32 C 0.969 69 1 H 0.998 -- 33 C 0.971 70 1 H 0.998 -- 34 C 0.971 71 1 H 0.999 -- 35 C 0.967 72 1 H 0.997 -- 37 C 0.924 73 1 H 0.982 -- 37 C 0.900 74 1 H 0.996 -- 38 C 0.961 75 1 H 0.995 -- 39 C 0.958 76 1 H 0.998 -- 42 C 0.956 77 1 H 0.996 -- 45 C 0.967 78 1 H 0.996 -- 46 C 0.968 79 1 H 0.997 -- 47 C 0.969 80 1 H 0.998 -- 48 C 0.963 81 1 H 0.994 -- 50 C 0.940 82 1 H 0.992 -- 50 C 0.916 83 1 H 0.994 -- 51 C 0.954 84 1 H 0.997 -- 52 C 0.957 85 1 H 0.998 -- 55 C 0.956 86 1 H 0.996 -- 58 C 0.967 87 1 H 0.996 -- 59 C 0.968 88 1 H 0.997 -- 60 C 0.969 89 1 H 0.998 -- 61 C 0.964 90 7 N 3.441 -- 91 N 1.811 2 Mo 1.248 11 N 0.189 91 7 N 3.234 -- 90 N 1.811 92 H 0.885 2 Mo 0.292 11 N 0.161 92 1 H 0.970 -- 91 N 0.885 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 4.431 1.270 3.272 full: 4.825 1.498 3.309 15.351 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -78.423 17.039 -9.334 54.012 58.197 87.757 q+dip: -78.355 13.948 -3.420 64.188 66.031 81.775 full: -78.839 15.599 -7.908 55.889 63.105 86.747 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 772.7765572 center of mass at/Å : -4.5474201 1.5487725 5.4567227 moments of inertia/u·Å² : 0.5192140E+04 0.9731008E+04 0.1159970E+05 rotational constants/cm⁻¹ : 0.3246760E-02 0.1732362E-02 0.1453282E-02 * 95 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9983611 2 42 Mo 3 7 N 1.9363854 3 7 N 4 6 C 1.4461904 4 6 C 5 6 C 1.5255645 5 6 C 6 7 N 1.4661774 6 7 N 7 6 C 1.4666120 1 7 N 8 6 C 1.4378677 7 6 C 8 6 C 1.5387741 6 7 N 9 6 C 1.4665223 9 6 C 10 6 C 1.5251792 2 42 Mo 11 7 N 2.1277532 10 6 C 11 7 N 1.4419720 8 6 C 12 1 H 1.1039792 8 6 C 13 1 H 1.1025665 7 6 C 14 1 H 1.0919710 7 6 C 15 1 H 1.0978942 10 6 C 16 1 H 1.1006906 10 6 C 17 1 H 1.1110935 9 6 C 18 1 H 1.0932484 9 6 C 19 1 H 1.0987048 4 6 C 20 1 H 1.1010026 4 6 C 21 1 H 1.1067351 5 6 C 22 1 H 1.0917609 5 6 C 23 1 H 1.0982135 1 7 N 24 6 C 1.4257767 2 42 Mo 25 6 C 2.1976067 (max) 24 6 C 25 6 C 1.5155826 25 6 C 26 6 C 1.4828718 26 6 C 27 6 C 1.3467696 2 42 Mo 28 7 N 2.1282111 27 6 C 28 7 N 1.4029718 28 7 N 29 6 C 1.3227325 29 6 C 30 7 N 1.3033798 30 7 N 31 6 C 1.3739177 31 6 C 32 6 C 1.3966052 32 6 C 33 6 C 1.3783734 33 6 C 34 6 C 1.3871696 34 6 C 35 6 C 1.3825765 31 6 C 36 6 C 1.4101799 35 6 C 36 6 C 1.3900807 11 7 N 37 6 C 1.4394041 38 6 C 39 6 C 1.3381125 40 6 C 41 7 N 1.3256167 41 7 N 42 6 C 1.3319329 42 6 C 43 7 N 1.3000266 43 7 N 44 6 C 1.3546670 44 6 C 45 6 C 1.4084721 45 6 C 46 6 C 1.3675002 46 6 C 47 6 C 1.4028259 47 6 C 48 6 C 1.3696517 40 6 C 49 6 C 1.4298825 44 6 C 49 6 C 1.4216774 48 6 C 49 6 C 1.4071798 3 7 N 50 6 C 1.4530774 51 6 C 52 6 C 1.3367145 53 6 C 54 7 N 1.3240604 54 7 N 55 6 C 1.3328277 55 6 C 56 7 N 1.3004066 56 7 N 57 6 C 1.3526773 57 6 C 58 6 C 1.4086748 58 6 C 59 6 C 1.3670244 59 6 C 60 6 C 1.4028191 60 6 C 61 6 C 1.3686215 53 6 C 62 6 C 1.4268831 57 6 C 62 6 C 1.4211200 61 6 C 62 6 C 1.4069647 24 6 C 63 1 H 1.1070283 24 6 C 64 1 H 1.1043856 25 6 C 65 1 H 1.1007249 26 6 C 66 1 H 1.0806686 29 6 C 67 1 H 1.0878983 32 6 C 68 1 H 1.0803418 33 6 C 69 1 H 1.0803271 34 6 C 70 1 H 1.0799609 35 6 C 71 1 H 1.0803483 37 6 C 72 1 H 1.1084761 37 6 C 73 1 H 1.0922980 38 6 C 74 1 H 1.0839997 39 6 C 75 1 H 1.0802709 42 6 C 76 1 H 1.0846803 45 6 C 77 1 H 1.0787808 46 6 C 78 1 H 1.0798993 47 6 C 79 1 H 1.0798292 48 6 C 80 1 H 1.0787451 (min) 50 6 C 81 1 H 1.1010207 50 6 C 82 1 H 1.0925638 51 6 C 83 1 H 1.0839117 52 6 C 84 1 H 1.0815656 55 6 C 85 1 H 1.0843712 58 6 C 86 1 H 1.0787675 59 6 C 87 1 H 1.0796645 60 6 C 88 1 H 1.0793841 61 6 C 89 1 H 1.0793513 2 42 Mo 90 7 N 1.8160409 90 7 N 91 7 N 1.1994223 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0904391 1.1110935 1.0787451 6 C 6 C 28 1.4129947 1.5387741 1.3367145 6 C 7 N 21 1.3842294 1.4666120 1.3000266 7 N 7 N 1 1.1994223 1.1994223 1.1994223 6 C 42 Mo 1 2.1976067 2.1976067 2.1976067 7 N 42 Mo 5 2.0013504 2.1282111 1.8160409 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 14.81 19.97 23.79 29.77 36.35 46.12 eigval : 54.85 56.18 57.52 64.39 71.06 75.44 eigval : 81.34 98.03 101.02 115.83 122.36 125.60 eigval : 133.83 145.02 147.67 149.60 162.24 165.19 eigval : 168.49 174.36 178.22 192.14 198.67 205.02 eigval : 218.07 224.31 234.05 239.04 250.76 251.82 eigval : 268.16 277.22 285.62 288.87 292.62 327.86 eigval : 343.67 354.18 368.56 371.74 376.04 381.00 eigval : 386.46 393.76 404.01 414.76 418.38 420.02 eigval : 427.71 429.88 432.16 439.80 443.02 452.58 eigval : 459.97 475.99 480.45 487.94 495.19 497.34 eigval : 500.59 502.03 505.09 521.86 527.36 528.80 eigval : 529.94 544.74 550.42 554.87 569.28 576.75 eigval : 588.39 605.80 609.21 621.60 624.24 630.41 eigval : 636.43 660.12 666.74 679.83 724.41 729.65 eigval : 740.77 763.05 764.13 774.10 774.49 778.64 eigval : 780.54 796.22 802.67 805.10 805.53 809.02 eigval : 810.95 855.57 867.90 872.01 873.20 874.31 eigval : 887.54 890.21 893.68 898.48 899.70 900.37 eigval : 902.77 906.96 910.48 911.61 912.64 923.70 eigval : 925.95 927.32 928.02 929.25 936.52 959.54 eigval : 976.56 995.49 1003.42 1018.04 1021.75 1035.79 eigval : 1043.85 1044.71 1050.67 1057.68 1061.70 1069.76 eigval : 1071.44 1073.00 1083.74 1086.09 1091.39 1099.57 eigval : 1102.77 1116.19 1119.99 1126.35 1130.69 1137.39 eigval : 1141.78 1144.03 1145.56 1147.13 1151.89 1176.12 eigval : 1178.14 1181.11 1182.46 1185.82 1197.73 1201.79 eigval : 1205.13 1211.33 1214.09 1215.15 1219.05 1221.10 eigval : 1227.14 1234.10 1236.01 1238.89 1239.90 1243.05 eigval : 1246.86 1249.25 1257.05 1261.07 1271.38 1273.17 eigval : 1283.81 1285.95 1292.07 1301.90 1304.91 1316.34 eigval : 1322.88 1327.70 1329.41 1330.06 1331.56 1335.40 eigval : 1336.13 1348.20 1348.78 1350.19 1353.45 1361.57 eigval : 1380.01 1381.35 1394.90 1395.22 1429.03 1436.34 eigval : 1439.99 1442.24 1443.76 1444.12 1447.81 1454.58 eigval : 1467.98 1477.11 1480.25 1481.40 1489.80 1490.77 eigval : 1500.59 1528.65 1530.16 1532.71 1554.69 1555.00 eigval : 1566.12 1593.34 1602.46 1604.33 1627.47 1640.12 eigval : 1646.88 1780.77 2715.85 2754.96 2756.10 2775.04 eigval : 2794.40 2799.59 2830.39 2839.02 2853.97 2861.64 eigval : 2869.72 2897.53 2900.60 2904.21 2960.89 2963.12 eigval : 2967.19 2968.00 2971.09 2986.47 2992.61 3024.33 eigval : 3027.90 3033.72 3034.68 3049.52 3064.79 3067.47 eigval : 3070.67 3078.05 3079.60 3081.29 3083.11 3086.68 eigval : 3087.85 3089.38 3097.64 3098.67 3104.50 3104.73 reduced masses (amu) 1: 25.08 2: 27.02 3: 12.67 4: 18.46 5: 17.62 6: 11.66 7: 11.83 8: 11.49 9: 13.86 10: 11.84 11: 11.71 12: 11.79 13: 13.79 14: 13.31 15: 11.98 16: 11.50 17: 14.28 18: 11.43 19: 16.18 20: 11.32 21: 13.55 22: 13.37 23: 14.85 24: 12.56 25: 12.21 26: 12.63 27: 12.14 28: 14.59 29: 10.73 30: 11.38 31: 10.88 32: 12.66 33: 13.67 34: 12.35 35: 14.87 36: 20.20 37: 13.01 38: 13.21 39: 23.56 40: 17.62 41: 15.36 42: 22.72 43: 14.28 44: 19.80 45: 12.63 46: 24.84 47: 11.14 48: 12.19 49: 10.15 50: 11.80 51: 10.77 52: 10.50 53: 10.51 54: 12.71 55: 10.97 56: 12.26 57: 11.18 58: 10.39 59: 11.11 60: 10.28 61: 12.36 62: 11.75 63: 12.46 64: 13.48 65: 16.02 66: 12.60 67: 17.27 68: 12.02 69: 12.53 70: 13.06 71: 11.40 72: 11.74 73: 13.66 74: 11.81 75: 12.33 76: 13.86 77: 11.58 78: 11.91 79: 11.55 80: 12.31 81: 23.69 82: 11.70 83: 15.99 84: 9.12 85: 10.73 86: 9.60 87: 10.59 88: 11.47 89: 10.43 90: 10.21 91: 10.47 92: 10.40 93: 10.20 94: 4.19 95: 11.99 96: 7.20 97: 8.14 98: 7.28 99: 6.77 100: 8.65 101: 9.03 102: 4.43 103: 10.40 104: 8.36 105: 8.21 106: 10.10 107: 10.98 108: 8.61 109: 11.31 110: 4.33 111: 6.00 112: 3.68 113: 3.76 114: 3.62 115: 9.00 116: 10.55 117: 7.43 118: 4.86 119: 7.20 120: 5.34 121: 6.58 122: 4.23 123: 6.70 124: 4.10 125: 3.90 126: 2.99 127: 3.28 128: 3.43 129: 3.51 130: 6.16 131: 3.55 132: 7.47 133: 8.22 134: 9.16 135: 9.05 136: 9.84 137: 10.11 138: 8.54 139: 8.77 140: 8.38 141: 8.67 142: 7.06 143: 7.05 144: 7.78 145: 6.66 146: 6.57 147: 6.78 148: 7.98 149: 9.74 150: 9.86 151: 9.46 152: 5.34 153: 7.28 154: 4.83 155: 6.95 156: 6.59 157: 5.72 158: 5.06 159: 5.29 160: 5.56 161: 8.69 162: 2.09 163: 2.77 164: 2.72 165: 3.48 166: 5.30 167: 6.34 168: 5.12 169: 8.16 170: 7.06 171: 6.26 172: 6.82 173: 7.19 174: 5.58 175: 5.36 176: 4.75 177: 5.43 178: 4.94 179: 4.50 180: 5.14 181: 5.14 182: 3.81 183: 3.84 184: 3.97 185: 6.53 186: 6.63 187: 7.92 188: 9.36 189: 5.70 190: 4.04 191: 6.00 192: 5.62 193: 7.80 194: 4.63 195: 5.42 196: 7.14 197: 6.86 198: 5.09 199: 10.20 200: 4.99 201: 9.33 202: 9.12 203: 3.97 204: 10.75 205: 9.06 206: 9.73 207: 9.92 208: 8.95 209: 3.71 210: 6.89 211: 8.60 212: 7.47 213: 2.20 214: 7.77 215: 9.83 216: 1.91 217: 1.90 218: 11.10 219: 10.52 220: 2.69 221: 1.87 222: 1.93 223: 1.88 224: 11.58 225: 11.69 226: 11.62 227: 12.00 228: 11.99 229: 11.61 230: 11.64 231: 11.47 232: 11.47 233: 11.79 234: 11.61 235: 11.63 236: 13.85 237: 1.75 238: 1.89 239: 1.74 240: 1.81 241: 1.96 242: 1.43 243: 1.76 244: 1.44 245: 1.73 246: 1.61 247: 1.63 248: 1.74 249: 1.74 250: 1.75 251: 1.66 252: 1.69 253: 1.73 254: 1.74 255: 1.71 256: 1.74 257: 1.75 258: 1.77 259: 1.77 260: 1.80 261: 1.80 262: 1.82 263: 1.84 264: 1.74 265: 1.79 266: 1.82 267: 1.85 268: 1.77 269: 1.76 270: 1.81 271: 1.82 272: 1.91 273: 1.87 274: 1.87 275: 1.88 276: 1.89 IR intensities (km·mol⁻¹) 1: 0.81 2: 0.37 3: 0.43 4: 0.52 5: 0.02 6: 0.25 7: 0.13 8: 2.16 9: 0.89 10: 1.56 11: 0.74 12: 3.35 13: 5.40 14: 9.97 15: 4.66 16: 1.67 17: 1.64 18: 3.96 19: 0.76 20: 1.17 21: 2.19 22: 1.13 23: 3.84 24: 3.12 25: 4.46 26: 1.68 27: 1.47 28: 3.86 29: 1.17 30: 1.14 31: 2.97 32: 3.20 33: 3.31 34: 0.48 35: 4.67 36: 4.12 37: 9.47 38: 4.73 39: 19.28 40: 8.44 41: 14.81 42: 16.54 43: 21.24 44: 8.16 45: 23.35 46: 3.33 47: 5.68 48: 3.58 49: 2.12 50: 5.50 51: 6.50 52: 6.14 53: 6.48 54: 13.56 55: 7.29 56: 30.25 57: 10.91 58: 2.20 59: 1.61 60: 9.48 61: 3.84 62: 15.16 63: 20.57 64: 18.92 65: 26.96 66: 23.93 67: 18.93 68: 28.17 69: 13.10 70: 7.18 71: 6.73 72: 3.19 73: 29.42 74: 3.23 75: 28.44 76: 17.52 77: 6.78 78: 8.85 79: 28.78 80: 2.84 81: 34.12 82: 22.31 83: 22.13 84: 11.08 85: 21.35 86: 3.84 87: 2.12 88: 4.34 89: 6.39 90: 13.36 91: 4.38 92: 16.84 93: 24.47 94: 22.67 95: 16.70 96: 9.63 97: 7.72 98:143.72 99: 25.50 100: 7.06 101: 7.62 102: 12.26 103: 15.31 104: 7.91 105: 35.95 106: 38.72 107: 5.39 108: 26.05 109: 1.22 110: 3.65 111: 6.67 112: 3.95 113: 3.25 114: 0.95 115: 25.29 116: 15.97 117: 5.13 118: 3.53 119: 12.08 120: 5.61 121: 17.68 122: 34.28 123: 85.87 124: 2.81 125: 0.61 126: 0.59 127: 7.21 128: 0.56 129: 1.25 130: 5.93 131: 14.25 132: 16.38 133: 46.61 134: 23.95 135: 5.97 136: 18.36 137: 1.90 138: 3.57 139: 27.59 140: 16.20 141: 7.68 142: 3.00 143: 4.53 144: 58.64 145: 5.20 146: 14.40 147: 27.34 148: 6.31 149: 27.21 150: 58.01 151: 19.08 152:611.20 153:270.73 154: 13.37 155: 1.23 156: 20.45 157: 19.62 158: 4.56 159: 2.77 160: 11.84 161: 12.63 162: 10.07 163: 1.46 164: 6.43 165: 5.64 166: 26.87 167: 1.75 168: 8.12 169: 12.46 170: 10.32 171: 8.36 172: 23.61 173: 28.59 174: 7.65 175: 1.79 176: 23.07 177: 6.61 178: 1.48 179: 0.18 180: 29.51 181: 16.75 182: 47.84 183: 6.10 184: 9.13 185: 7.34 186: 14.44 187: 24.52 188: 22.60 189: 7.61 190: 32.70 191: 2.06 192: 9.48 193: 48.62 194: 5.27 195: 31.01 196: 3.37 197: 12.58 198: 38.52 199: 23.03 200: 25.40 201: 25.05 202: 60.36 203: 0.05 204: 40.36 205: 7.35 206: 17.35 207: 33.64 208: 20.49 209: 59.31 210: 62.69 211: 9.28 212: 72.33 213: 30.42 214: 39.87 215: 67.08 216: 7.01 217: 5.87 218:235.59 219:232.08 220: 10.07 221: 6.80 222: 5.64 223: 8.03 224: 23.19 225: 53.03 226:506.77 227: 24.60 228:546.73 229:158.37 230: 62.72 231: 5.39 232: 3.65 233: 49.82 234:206.02 235:220.57 236:496.83 237: 82.51 238: 82.61 239: 53.88 240: 88.14 241: 31.71 242:337.02 243:293.34 244:287.94 245: 12.85 246:199.56 247: 96.54 248: 44.19 249: 58.45 250:203.80 251: 8.19 252: 5.18 253: 8.23 254: 11.50 255: 17.09 256: 4.91 257:165.93 258: 48.76 259:108.86 260: 21.30 261: 55.09 262: 99.76 263: 23.78 264: 8.00 265: 41.74 266: 48.20 267:192.82 268: 6.45 269: 0.55 270: 13.95 271: 57.93 272:116.87 273: 62.63 274: 94.37 275: 22.04 276: 77.37 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 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 270 : : # 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 14.81 -2.15607 ( 0.76%) -1.41705 ( 99.24%) -1.42269 2 19.97 -1.97881 ( 2.48%) -1.32838 ( 97.52%) -1.34453 3 23.79 -1.87537 ( 4.87%) -1.27662 ( 95.13%) -1.30579 4 29.77 -1.74258 ( 11.16%) -1.21013 ( 88.84%) -1.26958 5 36.35 -1.62456 ( 21.83%) -1.15100 ( 78.17%) -1.25438 6 46.12 -1.48390 ( 42.00%) -1.08044 ( 58.00%) -1.24989 7 54.85 -1.38172 ( 59.16%) -1.02910 ( 40.84%) -1.23770 8 56.18 -1.36762 ( 61.45%) -1.02201 ( 38.55%) -1.23439 9 57.52 -1.35371 ( 63.66%) -1.01502 ( 36.34%) -1.23064 10 64.39 -1.28740 ( 73.33%) -0.98162 ( 26.67%) -1.20586 11 71.06 -1.22953 ( 80.31%) -0.95243 ( 19.69%) -1.17497 12 75.44 -1.19444 ( 83.82%) -0.93470 ( 16.18%) -1.15243 13 81.34 -1.15031 ( 87.51%) -0.91237 ( 12.49%) -1.12059 14 98.03 -1.04147 ( 93.66%) -0.85710 ( 6.34%) -1.02979 15 101.02 -1.02400 ( 94.34%) -0.84820 ( 5.66%) -1.01405 16 115.83 -0.94477 ( 96.64%) -0.80767 ( 3.36%) -0.94017 17 122.36 -0.91314 ( 97.29%) -0.79142 ( 2.71%) -0.90984 18 125.60 -0.89811 ( 97.55%) -0.78367 ( 2.45%) -0.89530 19 133.83 -0.86173 ( 98.09%) -0.76488 ( 1.91%) -0.85988 20 145.02 -0.81589 ( 98.61%) -0.74109 ( 1.39%) -0.81485 21 147.67 -0.80563 ( 98.70%) -0.73574 ( 1.30%) -0.80472 22 149.60 -0.79825 ( 98.77%) -0.73189 ( 1.23%) -0.79743 23 162.24 -0.75239 ( 99.11%) -0.70786 ( 0.89%) -0.75199 24 165.19 -0.74226 ( 99.17%) -0.70252 ( 0.83%) -0.74193 25 168.49 -0.73115 ( 99.23%) -0.69666 ( 0.77%) -0.73088 26 174.36 -0.71198 ( 99.33%) -0.68652 ( 0.67%) -0.71181 27 178.22 -0.69975 ( 99.38%) -0.68002 ( 0.62%) -0.69963 28 192.14 -0.65805 ( 99.54%) -0.65775 ( 0.46%) -0.65805 29 198.67 -0.63964 ( 99.60%) -0.64784 ( 0.40%) -0.63967 30 205.02 -0.62241 ( 99.65%) -0.63853 ( 0.35%) -0.62247 31 218.07 -0.58887 ( 99.72%) -0.62025 ( 0.28%) -0.58896 32 224.31 -0.57364 ( 99.75%) -0.61188 ( 0.25%) -0.57373 33 234.05 -0.55088 ( 99.79%) -0.59930 ( 0.21%) -0.55098 34 239.04 -0.53965 ( 99.81%) -0.59304 ( 0.19%) -0.53975 35 250.76 -0.51437 ( 99.84%) -0.57886 ( 0.16%) -0.51447 36 251.82 -0.51216 ( 99.84%) -0.57762 ( 0.16%) -0.51227 37 268.16 -0.47943 ( 99.88%) -0.55899 ( 0.12%) -0.47953 38 277.22 -0.46236 ( 99.89%) -0.54915 ( 0.11%) -0.46245 39 285.62 -0.44715 ( 99.91%) -0.54030 ( 0.09%) -0.44724 40 288.87 -0.44143 ( 99.91%) -0.53695 ( 0.09%) -0.44152 41 292.62 -0.43493 ( 99.91%) -0.53313 ( 0.09%) -0.43501 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.617E+19 26535.646 169.426 162.711 ROT 0.585E+08 888.752 2.981 38.521 INT 0.361E+27 27424.399 172.407 201.233 TR 0.208E+29 1481.254 4.968 45.792 TOT 28905.6526 177.3751 247.0253 1033.5540 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.460641E-01 0.762438E+00 0.117370E+00 0.645069E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -140.540751221289 Eh :: ::.................................................:: :: total energy -141.185819981825 Eh :: :: zero point energy 0.716374376804 Eh :: :: G(RRHO) w/o ZPVE -0.071305616268 Eh :: :: G(RRHO) contrib. 0.645068760536 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -141.185819981825 Eh | | TOTAL ENTHALPY -140.423381515556 Eh | | TOTAL FREE ENERGY -140.540751221289 Eh | | GRADIENT NORM 0.000956366549 Eh/α | | HOMO-LUMO GAP 0.724491828275 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:34:34.681 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 30.202 sec * cpu-time: 0 d, 0 h, 5 min, 35.994 sec * ratio c/w: 11.125 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.779 sec * cpu-time: 0 d, 0 h, 0 min, 7.690 sec * ratio c/w: 9.872 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 7.735 sec * cpu-time: 0 d, 0 h, 1 min, 16.558 sec * ratio c/w: 9.898 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 21.305 sec * cpu-time: 0 d, 0 h, 4 min, 8.924 sec * ratio c/w: 11.684 speedup