----------------------------------------------------------- | ===================== | | 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 12:27:09.746 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node069 coordinate file : orca.xyz omp threads : 12 ######################################################################## [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 265 : : # atomic orbitals 264 : : # shells 150 : : # electrons 291 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -166.2196220 -0.166220E+03 0.595E+00 0.22 0.0 T 2 -165.1194331 0.110019E+01 0.725E+00 0.38 1.0 T 3 -167.2815299 -0.216210E+01 0.337E+00 0.26 1.0 T 4 -167.2085038 0.730262E-01 0.189E+00 0.09 1.0 T 5 -166.9392792 0.269225E+00 0.230E+00 0.16 1.0 T 6 -167.2988990 -0.359620E+00 0.908E-01 0.36 1.0 T 7 -167.3667839 -0.678849E-01 0.635E-01 0.19 1.0 T 8 -167.3687306 -0.194668E-02 0.335E-01 0.15 1.0 T 9 -167.3762109 -0.748038E-02 0.127E-01 0.15 1.0 T 10 -167.3771047 -0.893808E-03 0.845E-02 0.16 1.0 T 11 -167.3773206 -0.215862E-03 0.393E-02 0.15 1.0 T 12 -167.3773433 -0.226584E-04 0.364E-02 0.15 1.0 T 13 -167.3774500 -0.106715E-03 0.131E-02 0.15 1.0 T 14 -167.3774507 -0.705424E-06 0.687E-03 0.15 1.5 T 15 -167.3774520 -0.127652E-05 0.342E-03 0.15 3.0 T 16 -167.3774525 -0.558694E-06 0.192E-03 0.15 5.4 T 17 -167.3774526 -0.738566E-07 0.129E-03 0.15 8.0 T 18 -167.3774526 -0.483499E-07 0.543E-04 0.15 19.0 T 19 -167.3774526 -0.444177E-08 0.407E-04 0.15 25.3 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7342707 -19.9805 ... ... ... ... 140 2.0000 -0.3877569 -10.5514 141 2.0000 -0.3863381 -10.5128 142 2.0000 -0.3808955 -10.3647 143 2.0000 -0.3660105 -9.9597 144 2.0000 -0.3538945 -9.6300 145 2.0000 -0.3437208 -9.3531 146 0.9463 -0.3173387 -8.6352 (HOMO) 147 0.0531 -0.3118760 -8.4866 (LUMO) 148 0.0006 -0.3075423 -8.3687 149 0.0000 -0.3037505 -8.2655 150 -0.2799885 -7.6189 151 -0.2647642 -7.2046 ... ... ... 264 1.5117170 41.1359 ------------------------------------------------------------- HL-Gap 0.0054627 Eh 0.1486 eV Fermi-level -0.3225721 Eh -8.7776 eV SCC (total) 0 d, 0 h, 0 min, 0.197 sec SCC setup ... 0 min, 0.002 sec ( 0.979%) Dispersion ... 0 min, 0.001 sec ( 0.732%) classical contributions ... 0 min, 0.000 sec ( 0.106%) integral evaluation ... 0 min, 0.009 sec ( 4.443%) iterations ... 0 min, 0.156 sec ( 79.129%) molecular gradient ... 0 min, 0.028 sec ( 14.128%) printout ... 0 min, 0.001 sec ( 0.468%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.583670468600 Eh :: :: total w/o Gsasa/hb -165.542585439907 Eh :: :: gradient norm 0.094567310713 Eh/a0 :: :: HOMO-LUMO gap 0.148648471735 eV :: ::.................................................:: :: SCC energy -167.377452641659 Eh :: :: -> isotropic ES 0.378324913200 Eh :: :: -> anisotropic ES 0.006143738766 Eh :: :: -> anisotropic XC 0.058463486773 Eh :: :: -> dispersion -0.143729637448 Eh :: :: -> Gsolv -0.079966640593 Eh :: :: -> Gelec -0.038881611900 Eh :: :: -> Gsasa -0.045608908565 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.788385026138 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 282 : : ANC micro-cycles 20 : : degrees of freedom 276 : :.................................................: : 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 1.0345513492378449E-002 Lowest eigenvalues of input Hessian 0.010000 0.010300 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010430 0.010521 0.010566 0.010803 0.010861 0.010987 0.011129 0.011349 0.011503 0.011558 Highest eigenvalues 2.075444 2.077864 2.086871 2.094924 2.105769 2.364000 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.3774526 -0.167377E+03 0.146E-04 0.15 0.0 T 2 -167.3774526 -0.357829E-10 0.206E-04 0.15 50.0 T 3 -167.3774526 -0.707445E-09 0.684E-05 0.15 150.8 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.028 sec * total energy : -165.5836705 Eh change -0.4472440E-08 Eh gradient norm : 0.0945642 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4241363 α lambda -0.2203047E-01 maximum displ.: 0.1836071 α in ANC's #67, #71, #60, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.4533959 -0.167453E+03 0.325E-01 0.12 0.0 T 2 -167.4484801 0.491589E-02 0.518E-01 0.19 1.0 T 3 -167.4567209 -0.824089E-02 0.123E-01 0.17 1.0 T 4 -167.4555433 0.117769E-02 0.135E-01 0.15 1.0 T 5 -167.4575532 -0.200991E-02 0.856E-02 0.15 1.0 T 6 -167.4582216 -0.668484E-03 0.622E-02 0.15 1.0 T 7 -167.4582595 -0.378989E-04 0.143E-02 0.15 1.0 T 8 -167.4582701 -0.105908E-04 0.650E-03 0.15 1.6 T 9 -167.4582729 -0.280170E-05 0.355E-03 0.15 2.9 T 10 -167.4582730 -0.362592E-07 0.214E-03 0.15 4.8 T 11 -167.4582734 -0.421536E-06 0.116E-03 0.15 8.9 T 12 -167.4582735 -0.106263E-06 0.402E-04 0.15 25.7 T 13 -167.4582735 -0.334401E-08 0.299E-04 0.15 34.5 T SCC iter. ... 0 min, 0.103 sec gradient ... 0 min, 0.029 sec * total energy : -165.6009197 Eh change -0.1724924E-01 Eh gradient norm : 0.0527481 Eh/α predicted -0.1300313E-01 ( -24.62%) displ. norm : 0.6582189 α lambda -0.1967007E-01 maximum displ.: 0.3408328 α in ANC's #67, #48, #71, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.5150685 -0.167515E+03 0.546E-01 0.11 0.0 T 2 -167.5004094 0.146592E-01 0.825E-01 0.25 1.0 T 3 -167.5275132 -0.271038E-01 0.222E-01 0.20 1.0 T 4 -167.5283649 -0.851742E-03 0.174E-01 0.14 1.0 T 5 -167.5307511 -0.238618E-02 0.130E-01 0.16 1.0 T 6 -167.5323970 -0.164592E-02 0.714E-02 0.15 1.0 T 7 -167.5325492 -0.152220E-03 0.267E-02 0.15 1.0 T 8 -167.5326071 -0.578162E-04 0.949E-03 0.15 1.1 T 9 -167.5326107 -0.361231E-05 0.516E-03 0.15 2.0 T 10 -167.5326092 0.145326E-05 0.447E-03 0.15 2.3 T 11 -167.5326109 -0.165902E-05 0.144E-03 0.15 7.2 T 12 -167.5326110 -0.118441E-06 0.790E-04 0.15 13.1 T 13 -167.5326110 -0.576733E-08 0.330E-04 0.15 31.2 T SCC iter. ... 0 min, 0.102 sec gradient ... 0 min, 0.028 sec * total energy : -165.6101847 Eh change -0.9265036E-02 Eh gradient norm : 0.0399499 Eh/α predicted -0.1409609E-01 ( 52.14%) displ. norm : 0.4264985 α lambda -0.7057114E-02 maximum displ.: 0.2979956 α in ANC's #25, #19, #22, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.5182710 -0.167518E+03 0.339E-01 0.16 0.0 T 2 -167.5174310 0.840034E-03 0.293E-01 0.15 1.0 T 3 -167.5166427 0.788238E-03 0.214E-01 0.18 1.0 T 4 -167.5085753 0.806741E-02 0.249E-01 0.17 1.0 T 5 -167.5184488 -0.987344E-02 0.827E-02 0.17 1.0 T 6 -167.5191171 -0.668359E-03 0.242E-02 0.16 1.0 T 7 -167.5191379 -0.207587E-04 0.707E-03 0.16 1.5 T 8 -167.5191393 -0.144892E-05 0.581E-03 0.16 1.8 T 9 -167.5191398 -0.463168E-06 0.365E-03 0.16 2.8 T 10 -167.5191404 -0.612776E-06 0.126E-03 0.16 8.2 T 11 -167.5191405 -0.778645E-07 0.683E-04 0.16 15.1 T 12 -167.5191405 -0.287988E-07 0.288E-04 0.16 35.8 T SCC iter. ... 0 min, 0.095 sec gradient ... 0 min, 0.028 sec * total energy : -165.6090901 Eh change 0.1094668E-02 Eh gradient norm : 0.0596313 Eh/α predicted -0.4170417E-02 (-480.98%) displ. norm : 0.3541503 α lambda -0.1060127E-01 maximum displ.: 0.2351348 α in ANC's #25, #21, #67, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.5091057 -0.167509E+03 0.343E-01 0.19 0.0 T 2 -167.5083939 0.711804E-03 0.323E-01 0.16 1.0 T 3 -167.5093951 -0.100121E-02 0.219E-01 0.16 1.0 T 4 -167.5080819 0.131316E-02 0.171E-01 0.21 1.0 T 5 -167.5113283 -0.324638E-02 0.132E-01 0.17 1.0 T 6 -167.5124374 -0.110906E-02 0.296E-02 0.16 1.0 T 7 -167.5125012 -0.638634E-04 0.107E-02 0.16 1.0 T 8 -167.5125050 -0.380705E-05 0.477E-03 0.16 2.2 T 9 -167.5125048 0.196228E-06 0.338E-03 0.16 3.0 T 10 -167.5125049 -0.524908E-07 0.216E-03 0.16 4.8 T 11 -167.5125053 -0.384804E-06 0.633E-04 0.16 16.3 T 12 -167.5125053 -0.803377E-08 0.467E-04 0.16 22.1 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.028 sec * total energy : -165.6123746 Eh change -0.3284469E-02 Eh gradient norm : 0.0482257 Eh/α predicted -0.5965497E-02 ( 81.63%) displ. norm : 0.2361604 α lambda -0.4059993E-02 maximum displ.: 0.0854460 α in ANC's #67, #21, #17, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.5225404 -0.167523E+03 0.290E-01 0.13 0.0 T 2 -167.5166220 0.591838E-02 0.473E-01 0.19 1.0 T 3 -167.5239825 -0.736050E-02 0.134E-01 0.19 1.0 T 4 -167.5251770 -0.119445E-02 0.102E-01 0.15 1.0 T 5 -167.5264341 -0.125714E-02 0.358E-02 0.15 1.0 T 6 -167.5264861 -0.520172E-04 0.283E-02 0.15 1.0 T 7 -167.5264985 -0.123576E-04 0.852E-03 0.15 1.2 T 8 -167.5264988 -0.304797E-06 0.472E-03 0.15 2.2 T 9 -167.5264998 -0.967792E-06 0.267E-03 0.15 3.9 T 10 -167.5264996 0.130096E-06 0.152E-03 0.15 6.8 T 11 -167.5264998 -0.209967E-06 0.613E-04 0.15 16.8 T 12 -167.5264999 -0.912473E-08 0.244E-04 0.15 42.3 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.028 sec * total energy : -165.6140312 Eh change -0.1656605E-02 Eh gradient norm : 0.0163805 Eh/α predicted -0.2143214E-02 ( 29.37%) displ. norm : 0.2318882 α lambda -0.1320283E-02 maximum displ.: 0.0835191 α in ANC's #21, #15, #17, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.5292453 -0.167529E+03 0.806E-02 0.17 0.0 T 2 -167.5287469 0.498419E-03 0.114E-01 0.15 1.0 T 3 -167.5290470 -0.300119E-03 0.500E-02 0.17 1.0 T 4 -167.5291458 -0.988420E-04 0.400E-02 0.16 1.0 T 5 -167.5293313 -0.185480E-03 0.316E-02 0.16 1.0 T 6 -167.5293511 -0.197530E-04 0.561E-03 0.16 1.8 T 7 -167.5293523 -0.122041E-05 0.211E-03 0.16 4.9 T 8 -167.5293523 -0.720415E-07 0.150E-03 0.16 6.9 T 9 -167.5293524 -0.312352E-07 0.753E-04 0.16 13.7 T 10 -167.5293524 -0.145012E-07 0.264E-04 0.16 39.1 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.028 sec * total energy : -165.6149238 Eh change -0.8926858E-03 Eh gradient norm : 0.0056579 Eh/α predicted -0.6956543E-03 ( -22.07%) displ. norm : 0.3602181 α lambda -0.8691957E-03 maximum displ.: 0.1431812 α in ANC's #15, #21, #17, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.5294122 -0.167529E+03 0.652E-02 0.17 0.0 T 2 -167.5279124 0.149983E-02 0.113E-01 0.16 1.0 T 3 -167.5292252 -0.131289E-02 0.532E-02 0.18 1.0 T 4 -167.5295257 -0.300479E-03 0.375E-02 0.16 1.0 T 5 -167.5295570 -0.313183E-04 0.187E-02 0.17 1.0 T 6 -167.5295662 -0.916650E-05 0.548E-03 0.17 1.9 T 7 -167.5295666 -0.350483E-06 0.224E-03 0.17 4.6 T 8 -167.5295668 -0.209663E-06 0.127E-03 0.17 8.1 T 9 -167.5295668 -0.493536E-07 0.750E-04 0.17 13.8 T 10 -167.5295668 -0.911521E-08 0.281E-04 0.17 36.7 T SCC iter. ... 0 min, 0.078 sec gradient ... 0 min, 0.028 sec * total energy : -165.6154957 Eh change -0.5718889E-03 Eh gradient norm : 0.0057880 Eh/α predicted -0.4910016E-03 ( -14.14%) displ. norm : 0.3407232 α lambda -0.4975382E-03 maximum displ.: 0.1554569 α in ANC's #15, #17, #13, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.5318881 -0.167532E+03 0.608E-02 0.17 0.0 T 2 -167.5304102 0.147787E-02 0.104E-01 0.16 1.0 T 3 -167.5318004 -0.139014E-02 0.479E-02 0.18 1.0 T 4 -167.5320324 -0.231980E-03 0.402E-02 0.17 1.0 T 5 -167.5320611 -0.287491E-04 0.193E-02 0.17 1.0 T 6 -167.5320702 -0.905022E-05 0.508E-03 0.17 2.0 T 7 -167.5320706 -0.453001E-06 0.188E-03 0.17 5.5 T 8 -167.5320707 -0.771155E-07 0.120E-03 0.17 8.6 T 9 -167.5320707 -0.274864E-07 0.508E-04 0.17 20.3 T 10 -167.5320707 -0.307773E-08 0.304E-04 0.17 33.9 T SCC iter. ... 0 min, 0.079 sec gradient ... 0 min, 0.028 sec * total energy : -165.6158060 Eh change -0.3103094E-03 Eh gradient norm : 0.0089740 Eh/α predicted -0.2776636E-03 ( -10.52%) displ. norm : 0.2065019 α lambda -0.2284538E-03 maximum displ.: 0.1065305 α in ANC's #15, #17, #13, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.5331121 -0.167533E+03 0.339E-02 0.18 0.0 T 2 -167.5329957 0.116316E-03 0.365E-02 0.17 1.0 T 3 -167.5329920 0.377553E-05 0.321E-02 0.18 1.0 T 4 -167.5331177 -0.125761E-03 0.197E-02 0.17 1.0 T 5 -167.5331296 -0.118908E-04 0.845E-03 0.17 1.2 T 6 -167.5331329 -0.328074E-05 0.225E-03 0.17 4.6 T 7 -167.5331331 -0.189592E-06 0.996E-04 0.17 10.4 T 8 -167.5331331 -0.162575E-08 0.611E-04 0.17 16.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.029 sec * total energy : -165.6159620 Eh change -0.1559173E-03 Eh gradient norm : 0.0033880 Eh/α predicted -0.1191005E-03 ( -23.61%) displ. norm : 0.1694636 α lambda -0.1499851E-03 maximum displ.: 0.0763083 α in ANC's #15, #17, #16, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.5329678 -0.167533E+03 0.334E-02 0.18 0.0 T 2 -167.5329472 0.205680E-04 0.346E-02 0.17 1.0 T 3 -167.5329454 0.180387E-05 0.227E-02 0.18 1.0 T 4 -167.5328564 0.889683E-04 0.288E-02 0.17 1.0 T 5 -167.5329738 -0.117357E-03 0.434E-03 0.17 2.4 T 6 -167.5329744 -0.650505E-06 0.154E-03 0.17 6.7 T 7 -167.5329744 0.101298E-07 0.170E-03 0.17 6.1 T 8 -167.5329745 -0.659896E-07 0.610E-04 0.17 16.9 T 9 -167.5329745 -0.397343E-07 0.253E-04 0.17 40.8 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.028 sec * total energy : -165.6160653 Eh change -0.1033200E-03 Eh gradient norm : 0.0030334 Eh/α predicted -0.7715599E-04 ( -25.32%) displ. norm : 0.1615106 α lambda -0.1051134E-03 maximum displ.: 0.0523980 α in ANC's #16, #15, #5, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.5326914 -0.167533E+03 0.319E-02 0.18 0.0 T 2 -167.5326896 0.179807E-05 0.320E-02 0.17 1.0 T 3 -167.5326941 -0.450207E-05 0.169E-02 0.17 1.0 T 4 -167.5326784 0.156800E-04 0.146E-02 0.18 1.0 T 5 -167.5326923 -0.138258E-04 0.499E-03 0.17 2.1 T 6 -167.5326954 -0.312093E-05 0.211E-03 0.17 4.9 T 7 -167.5326960 -0.567083E-06 0.846E-04 0.17 12.2 T 8 -167.5326960 -0.847214E-08 0.486E-04 0.17 21.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6161369 Eh change -0.7159911E-04 Eh gradient norm : 0.0034131 Eh/α predicted -0.5392994E-04 ( -24.68%) displ. norm : 0.1520731 α lambda -0.7656060E-04 maximum displ.: 0.0628551 α in ANC's #5, #16, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.5311727 -0.167531E+03 0.314E-02 0.18 0.0 T 2 -167.5311717 0.960190E-06 0.254E-02 0.17 1.0 T 3 -167.5311676 0.413866E-05 0.192E-02 0.18 1.0 T 4 -167.5311146 0.529575E-04 0.193E-02 0.17 1.0 T 5 -167.5311753 -0.607158E-04 0.296E-03 0.18 3.5 T 6 -167.5311756 -0.283899E-06 0.164E-03 0.18 6.3 T 7 -167.5311757 -0.944744E-07 0.741E-04 0.17 13.9 T 8 -167.5311757 -0.261348E-07 0.319E-04 0.17 32.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.029 sec * total energy : -165.6161873 Eh change -0.5047009E-04 Eh gradient norm : 0.0019971 Eh/α predicted -0.3916778E-04 ( -22.39%) displ. norm : 0.1773210 α lambda -0.5136804E-04 maximum displ.: 0.0843435 α in ANC's #5, #8, #21, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.5309724 -0.167531E+03 0.330E-02 0.17 0.0 T 2 -167.5309611 0.112374E-04 0.286E-02 0.18 1.0 T 3 -167.5309432 0.179149E-04 0.225E-02 0.17 1.0 T 4 -167.5308820 0.611851E-04 0.304E-02 0.18 1.0 T 5 -167.5309763 -0.942491E-04 0.295E-03 0.17 3.5 T 6 -167.5309763 -0.655835E-07 0.182E-03 0.18 5.7 T 7 -167.5309766 -0.231415E-06 0.774E-04 0.17 13.3 T 8 -167.5309766 -0.267892E-07 0.436E-04 0.17 23.7 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6162313 Eh change -0.4395766E-04 Eh gradient norm : 0.0025968 Eh/α predicted -0.2604606E-04 ( -40.75%) displ. norm : 0.0787634 α lambda -0.3634360E-04 maximum displ.: 0.0415125 α in ANC's #5, #8, #2, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.5310848 -0.167531E+03 0.140E-02 0.17 0.0 T 2 -167.5310846 0.224738E-06 0.140E-02 0.17 1.0 T 3 -167.5310871 -0.245847E-05 0.769E-03 0.17 1.3 T 4 -167.5310843 0.273555E-05 0.616E-03 0.17 1.7 T 5 -167.5310847 -0.405949E-06 0.453E-03 0.17 2.3 T 6 -167.5310874 -0.270337E-05 0.111E-03 0.17 9.3 T 7 -167.5310875 -0.100869E-06 0.463E-04 0.17 22.3 T 8 -167.5310875 0.732803E-08 0.344E-04 0.17 30.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.029 sec * total energy : -165.6162621 Eh change -0.3075623E-04 Eh gradient norm : 0.0021786 Eh/α predicted -0.1828686E-04 ( -40.54%) displ. norm : 0.2332556 α lambda -0.8959758E-04 maximum displ.: 0.1165970 α in ANC's #5, #8, #2, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.5318521 -0.167532E+03 0.370E-02 0.17 0.0 T 2 -167.5318297 0.224274E-04 0.347E-02 0.18 1.0 T 3 -167.5318149 0.147605E-04 0.275E-02 0.17 1.0 T 4 -167.5317586 0.562909E-04 0.296E-02 0.18 1.0 T 5 -167.5318569 -0.982838E-04 0.805E-03 0.17 1.3 T 6 -167.5318618 -0.490218E-05 0.160E-03 0.17 6.4 T 7 -167.5318618 0.113455E-07 0.110E-03 0.17 9.3 T 8 -167.5318618 -0.230082E-07 0.655E-04 0.17 15.7 T 9 -167.5318618 -0.102193E-07 0.279E-04 0.17 37.0 T SCC iter. ... 0 min, 0.071 sec gradient ... 0 min, 0.028 sec * total energy : -165.6163254 Eh change -0.6333870E-04 Eh gradient norm : 0.0025694 Eh/α predicted -0.4723797E-04 ( -25.42%) displ. norm : 0.2364786 α lambda -0.5789192E-04 maximum displ.: 0.1219586 α in ANC's #5, #8, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.5315201 -0.167532E+03 0.359E-02 0.17 0.0 T 2 -167.5314851 0.350507E-04 0.297E-02 0.17 1.0 T 3 -167.5313647 0.120388E-03 0.391E-02 0.17 1.0 T 4 -167.5314904 -0.125748E-03 0.199E-02 0.17 1.0 T 5 -167.5315278 -0.374173E-04 0.694E-03 0.17 1.5 T 6 -167.5315312 -0.341023E-05 0.167E-03 0.17 6.2 T 7 -167.5315312 0.810547E-08 0.108E-03 0.17 9.6 T 8 -167.5315312 -0.967040E-08 0.591E-04 0.17 17.4 T 9 -167.5315313 -0.410205E-08 0.337E-04 0.17 30.6 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -165.6163692 Eh change -0.4377593E-04 Eh gradient norm : 0.0036772 Eh/α predicted -0.3056518E-04 ( -30.18%) displ. norm : 0.2676549 α lambda -0.6611567E-04 maximum displ.: 0.1378292 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.5322428 -0.167532E+03 0.400E-02 0.17 0.0 T 2 -167.5321346 0.108157E-03 0.400E-02 0.17 1.0 T 3 -167.5320801 0.545771E-04 0.408E-02 0.17 1.0 T 4 -167.5322334 -0.153361E-03 0.234E-02 0.17 1.0 T 5 -167.5322560 -0.225276E-04 0.751E-03 0.17 1.4 T 6 -167.5322593 -0.336556E-05 0.225E-03 0.17 4.6 T 7 -167.5322596 -0.324933E-06 0.134E-03 0.17 7.7 T 8 -167.5322597 -0.740946E-07 0.618E-04 0.17 16.7 T 9 -167.5322597 -0.902000E-08 0.275E-04 0.17 37.5 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -165.6164192 Eh change -0.5003809E-04 Eh gradient norm : 0.0024911 Eh/α predicted -0.3542885E-04 ( -29.20%) displ. norm : 0.3173245 α lambda -0.7069441E-04 maximum displ.: 0.1714529 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.5314998 -0.167531E+03 0.468E-02 0.17 0.0 T 2 -167.5314266 0.732175E-04 0.384E-02 0.17 1.0 T 3 -167.5311878 0.238841E-03 0.545E-02 0.16 1.0 T 4 -167.5314721 -0.284281E-03 0.246E-02 0.17 1.0 T 5 -167.5315096 -0.375195E-04 0.700E-03 0.17 1.5 T 6 -167.5315150 -0.543788E-05 0.293E-03 0.17 3.5 T 7 -167.5315156 -0.618661E-06 0.131E-03 0.17 7.8 T 8 -167.5315157 -0.431303E-07 0.796E-04 0.17 13.0 T 9 -167.5315157 -0.128578E-07 0.298E-04 0.17 34.6 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -165.6164698 Eh change -0.5057625E-04 Eh gradient norm : 0.0025768 Eh/α predicted -0.3890941E-04 ( -23.07%) displ. norm : 0.2577335 α lambda -0.6222838E-04 maximum displ.: 0.1385520 α in ANC's #5, #2, #7, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.5328136 -0.167533E+03 0.389E-02 0.17 0.0 T 2 -167.5327540 0.596668E-04 0.387E-02 0.17 1.0 T 3 -167.5327346 0.193951E-04 0.339E-02 0.17 1.0 T 4 -167.5327737 -0.391175E-04 0.278E-02 0.17 1.0 T 5 -167.5328186 -0.449084E-04 0.887E-03 0.17 1.2 T 6 -167.5328263 -0.773188E-05 0.280E-03 0.17 3.7 T 7 -167.5328274 -0.103432E-05 0.101E-03 0.17 10.2 T 8 -167.5328274 -0.174186E-07 0.707E-04 0.17 14.6 T 9 -167.5328274 -0.437726E-08 0.261E-04 0.17 39.4 T SCC iter. ... 0 min, 0.070 sec gradient ... 0 min, 0.028 sec * total energy : -165.6165105 Eh change -0.4072309E-04 Eh gradient norm : 0.0029146 Eh/α predicted -0.3318165E-04 ( -18.52%) displ. norm : 0.3165884 α lambda -0.5265149E-04 maximum displ.: 0.1762947 α in ANC's #5, #2, #7, ... * RMSD in coord.: 0.3400458 α energy gain -0.3284004E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0081459700831125E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010207 0.010295 0.010360 0.010620 0.010834 0.011019 0.011264 0.011343 0.011458 0.011780 0.011881 Highest eigenvalues 2.145980 2.155913 2.160322 2.164826 2.173478 2.469040 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.5315074 -0.167532E+03 0.460E-02 0.17 0.0 T 2 -167.5314980 0.938404E-05 0.364E-02 0.17 1.0 T 3 -167.5314835 0.145379E-04 0.342E-02 0.17 1.0 T 4 -167.5314661 0.174047E-04 0.318E-02 0.17 1.0 T 5 -167.5315038 -0.376800E-04 0.855E-03 0.17 1.2 T 6 -167.5315143 -0.105635E-04 0.289E-03 0.17 3.6 T 7 -167.5315154 -0.107723E-05 0.119E-03 0.17 8.7 T 8 -167.5315155 -0.514840E-07 0.761E-04 0.17 13.6 T 9 -167.5315155 -0.511051E-08 0.294E-04 0.17 35.1 T SCC iter. ... 0 min, 0.072 sec gradient ... 0 min, 0.028 sec * total energy : -165.6165392 Eh change -0.2869360E-04 Eh gradient norm : 0.0035233 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0295469 α lambda -0.2945673E-04 maximum displ.: 0.0127663 α in ANC's #1, #36, #29, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.5322359 -0.167532E+03 0.795E-03 0.17 0.0 T 2 -167.5322150 0.208834E-04 0.146E-02 0.17 1.0 T 3 -167.5322369 -0.218358E-04 0.568E-03 0.17 1.8 T 4 -167.5322389 -0.199234E-05 0.369E-03 0.17 2.8 T 5 -167.5322392 -0.381349E-06 0.171E-03 0.17 6.0 T 6 -167.5322393 -0.479702E-07 0.100E-03 0.17 10.3 T 7 -167.5322394 -0.111059E-06 0.349E-04 0.17 29.6 T 8 -167.5322394 -0.921349E-08 0.189E-04 0.17 54.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -165.6165624 Eh change -0.2323410E-04 Eh gradient norm : 0.0014327 Eh/α predicted -0.1558924E-04 ( -32.90%) displ. norm : 0.0888970 α lambda -0.2836498E-04 maximum displ.: 0.0436161 α in ANC's #1, #4, #29, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.5333792 -0.167533E+03 0.211E-02 0.17 0.0 T 2 -167.5332854 0.937940E-04 0.301E-02 0.17 1.0 T 3 -167.5333580 -0.725667E-04 0.181E-02 0.17 1.0 T 4 -167.5333892 -0.312660E-04 0.108E-02 0.17 1.0 T 5 -167.5333927 -0.346762E-05 0.276E-03 0.17 3.7 T 6 -167.5333928 -0.143563E-06 0.151E-03 0.17 6.8 T 7 -167.5333929 -0.226482E-07 0.566E-04 0.17 18.2 T 8 -167.5333928 0.612573E-08 0.402E-04 0.17 25.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6165822 Eh change -0.1976794E-04 Eh gradient norm : 0.0024108 Eh/α predicted -0.1423252E-04 ( -28.00%) displ. norm : 0.0430826 α lambda -0.1677170E-04 maximum displ.: 0.0233081 α in ANC's #1, #4, #29, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.5333328 -0.167533E+03 0.134E-02 0.17 0.0 T 2 -167.5333262 0.665931E-05 0.127E-02 0.17 1.0 T 3 -167.5333206 0.558369E-05 0.115E-02 0.17 1.0 T 4 -167.5333212 -0.622484E-06 0.104E-02 0.17 1.0 T 5 -167.5333343 -0.130843E-04 0.212E-03 0.17 4.9 T 6 -167.5333343 0.133255E-07 0.732E-04 0.17 14.1 T 7 -167.5333343 -0.522774E-07 0.379E-04 0.17 27.2 T SCC iter. ... 0 min, 0.054 sec gradient ... 0 min, 0.028 sec * total energy : -165.6165883 Eh change -0.6116938E-05 Eh gradient norm : 0.0024578 Eh/α predicted -0.8401703E-05 ( 37.35%) displ. norm : 0.0482166 α lambda -0.2248372E-04 maximum displ.: 0.0281626 α in ANC's #1, #4, #29, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.5327638 -0.167533E+03 0.113E-02 0.17 0.0 T 2 -167.5327627 0.104934E-05 0.723E-03 0.17 1.4 T 3 -167.5327461 0.165829E-04 0.110E-02 0.17 1.0 T 4 -167.5327585 -0.124206E-04 0.767E-03 0.17 1.3 T 5 -167.5327643 -0.580164E-05 0.178E-03 0.17 5.8 T 6 -167.5327644 -0.543279E-07 0.474E-04 0.17 21.8 T 7 -167.5327644 0.105504E-08 0.365E-04 0.17 28.3 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.028 sec * total energy : -165.6166054 Eh change -0.1704017E-04 Eh gradient norm : 0.0012027 Eh/α predicted -0.1126845E-04 ( -33.87%) displ. norm : 0.1378008 α lambda -0.2185289E-04 maximum displ.: 0.0829592 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.5317111 -0.167532E+03 0.228E-02 0.17 0.0 T 2 -167.5316980 0.131115E-04 0.170E-02 0.17 1.0 T 3 -167.5316280 0.699512E-04 0.247E-02 0.18 1.0 T 4 -167.5316941 -0.661040E-04 0.153E-02 0.17 1.0 T 5 -167.5317144 -0.202134E-04 0.459E-03 0.17 2.2 T 6 -167.5317145 -0.147539E-06 0.121E-03 0.17 8.6 T 7 -167.5317145 -0.440287E-07 0.775E-04 0.17 13.3 T 8 -167.5317146 -0.224242E-07 0.276E-04 0.17 37.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6166233 Eh change -0.1794514E-04 Eh gradient norm : 0.0016976 Eh/α predicted -0.1102326E-04 ( -38.57%) displ. norm : 0.0793311 α lambda -0.9747648E-05 maximum displ.: 0.0512410 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.5319832 -0.167532E+03 0.937E-03 0.17 0.0 T 2 -167.5319817 0.149330E-05 0.747E-03 0.17 1.4 T 3 -167.5319769 0.474363E-05 0.802E-03 0.17 1.3 T 4 -167.5319749 0.201716E-05 0.824E-03 0.17 1.3 T 5 -167.5319836 -0.873375E-05 0.181E-03 0.17 5.7 T 6 -167.5319837 -0.499221E-07 0.552E-04 0.17 18.7 T 7 -167.5319837 -0.751072E-08 0.272E-04 0.17 38.0 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.028 sec * total energy : -165.6166348 Eh change -0.1144918E-04 Eh gradient norm : 0.0012762 Eh/α predicted -0.4888649E-05 ( -57.30%) displ. norm : 0.1038229 α lambda -0.1375584E-04 maximum displ.: 0.0690840 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.5327025 -0.167533E+03 0.135E-02 0.17 0.0 T 2 -167.5327009 0.155271E-05 0.134E-02 0.17 1.0 T 3 -167.5327029 -0.198181E-05 0.714E-03 0.17 1.4 T 4 -167.5327006 0.233656E-05 0.792E-03 0.17 1.3 T 5 -167.5327015 -0.922137E-06 0.398E-03 0.17 2.6 T 6 -167.5327037 -0.224065E-05 0.929E-04 0.17 11.1 T 7 -167.5327038 -0.628943E-07 0.329E-04 0.17 31.3 T 8 -167.5327038 -0.131709E-08 0.208E-04 0.17 49.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6166487 Eh change -0.1391474E-04 Eh gradient norm : 0.0008881 Eh/α predicted -0.6912801E-05 ( -50.32%) displ. norm : 0.1006625 α lambda -0.9138532E-05 maximum displ.: 0.0677349 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.5328419 -0.167533E+03 0.114E-02 0.17 0.0 T 2 -167.5328406 0.135992E-05 0.108E-02 0.17 1.0 T 3 -167.5328411 -0.508120E-06 0.781E-03 0.17 1.3 T 4 -167.5328361 0.494900E-05 0.687E-03 0.17 1.5 T 5 -167.5328415 -0.538541E-05 0.344E-03 0.17 3.0 T 6 -167.5328428 -0.132699E-05 0.855E-04 0.17 12.1 T 7 -167.5328428 -0.843124E-08 0.335E-04 0.17 30.8 T 8 -167.5328428 -0.170465E-08 0.124E-04 0.17 83.4 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6166593 Eh change -0.1064187E-04 Eh gradient norm : 0.0010812 Eh/α predicted -0.4591547E-05 ( -56.85%) displ. norm : 0.1081616 α lambda -0.9715815E-05 maximum displ.: 0.0724329 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.5328309 -0.167533E+03 0.136E-02 0.17 0.0 T 2 -167.5328286 0.233830E-05 0.139E-02 0.17 1.0 T 3 -167.5328305 -0.189314E-05 0.821E-03 0.17 1.3 T 4 -167.5328271 0.340782E-05 0.763E-03 0.17 1.4 T 5 -167.5328268 0.327434E-06 0.659E-03 0.17 1.6 T 6 -167.5328323 -0.552258E-05 0.764E-04 0.17 13.5 T 7 -167.5328323 -0.163882E-07 0.296E-04 0.17 34.8 T 8 -167.5328323 -0.995954E-09 0.183E-04 0.17 56.2 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6166710 Eh change -0.1169358E-04 Eh gradient norm : 0.0009404 Eh/α predicted -0.4886953E-05 ( -58.21%) displ. norm : 0.1277170 α lambda -0.1119167E-04 maximum displ.: 0.0859688 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.5328052 -0.167533E+03 0.146E-02 0.17 0.0 T 2 -167.5327992 0.604316E-05 0.131E-02 0.17 1.0 T 3 -167.5327930 0.616823E-05 0.122E-02 0.17 1.0 T 4 -167.5327900 0.301218E-05 0.113E-02 0.17 1.0 T 5 -167.5328060 -0.159645E-04 0.573E-03 0.17 1.8 T 6 -167.5328070 -0.100531E-05 0.723E-04 0.17 14.3 T 7 -167.5328070 -0.102351E-07 0.317E-04 0.17 32.5 T 8 -167.5328070 -0.140898E-08 0.220E-04 0.17 46.9 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6166853 Eh change -0.1426822E-04 Eh gradient norm : 0.0006696 Eh/α predicted -0.5641063E-05 ( -60.46%) displ. norm : 0.1576918 α lambda -0.1296893E-04 maximum displ.: 0.1054712 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.5325780 -0.167533E+03 0.186E-02 0.17 0.0 T 2 -167.5325573 0.207504E-04 0.190E-02 0.17 1.0 T 3 -167.5325530 0.423712E-05 0.153E-02 0.17 1.0 T 4 -167.5325556 -0.252724E-05 0.151E-02 0.17 1.0 T 5 -167.5325810 -0.254832E-04 0.604E-03 0.17 1.7 T 6 -167.5325815 -0.416111E-06 0.821E-04 0.17 12.6 T 7 -167.5325815 -0.186029E-07 0.325E-04 0.17 31.7 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.029 sec * total energy : -165.6167026 Eh change -0.1736497E-04 Eh gradient norm : 0.0008015 Eh/α predicted -0.6558416E-05 ( -62.23%) displ. norm : 0.2145288 α lambda -0.1783272E-04 maximum displ.: 0.1420227 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.5325229 -0.167533E+03 0.252E-02 0.17 0.0 T 2 -167.5324825 0.403775E-04 0.262E-02 0.17 1.0 T 3 -167.5324758 0.675963E-05 0.211E-02 0.17 1.0 T 4 -167.5324840 -0.824125E-05 0.203E-02 0.17 1.0 T 5 -167.5325278 -0.437803E-04 0.711E-03 0.17 1.5 T 6 -167.5325286 -0.780202E-06 0.120E-03 0.17 8.6 T 7 -167.5325287 -0.851085E-07 0.508E-04 0.17 20.3 T 8 -167.5325287 -0.482018E-08 0.322E-04 0.17 32.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6167265 Eh change -0.2382302E-04 Eh gradient norm : 0.0010562 Eh/α predicted -0.9102457E-05 ( -61.79%) displ. norm : 0.2938131 α lambda -0.2376536E-04 maximum displ.: 0.1940084 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.5321421 -0.167532E+03 0.344E-02 0.17 0.0 T 2 -167.5320423 0.998183E-04 0.372E-02 0.17 1.0 T 3 -167.5320441 -0.186333E-05 0.299E-02 0.18 1.0 T 4 -167.5320957 -0.515200E-04 0.256E-02 0.17 1.0 T 5 -167.5321521 -0.564293E-04 0.962E-03 0.17 1.1 T 6 -167.5321547 -0.263294E-05 0.160E-03 0.17 6.5 T 7 -167.5321549 -0.138900E-06 0.682E-04 0.17 15.1 T 8 -167.5321549 -0.100860E-07 0.437E-04 0.17 23.6 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.029 sec * total energy : -165.6167567 Eh change -0.3021707E-04 Eh gradient norm : 0.0012367 Eh/α predicted -0.1233931E-04 ( -59.16%) displ. norm : 0.3073237 α lambda -0.2204357E-04 maximum displ.: 0.2036589 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.5320236 -0.167532E+03 0.355E-02 0.17 0.0 T 2 -167.5319122 0.111395E-03 0.385E-02 0.17 1.0 T 3 -167.5319159 -0.372681E-05 0.315E-02 0.18 1.0 T 4 -167.5319797 -0.637600E-04 0.260E-02 0.17 1.0 T 5 -167.5320341 -0.544000E-04 0.924E-03 0.17 1.1 T 6 -167.5320370 -0.293526E-05 0.167E-03 0.17 6.2 T 7 -167.5320372 -0.179338E-06 0.772E-04 0.17 13.4 T 8 -167.5320372 -0.125579E-07 0.462E-04 0.17 22.3 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -165.6167831 Eh change -0.2638802E-04 Eh gradient norm : 0.0011024 Eh/α predicted -0.1148670E-04 ( -56.47%) displ. norm : 0.2512543 α lambda -0.1619850E-04 maximum displ.: 0.1679473 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.5323316 -0.167532E+03 0.293E-02 0.17 0.0 T 2 -167.5322629 0.687207E-04 0.315E-02 0.17 1.0 T 3 -167.5322642 -0.125316E-05 0.251E-02 0.18 1.0 T 4 -167.5322939 -0.297304E-04 0.220E-02 0.17 1.0 T 5 -167.5323391 -0.452206E-04 0.829E-03 0.17 1.2 T 6 -167.5323409 -0.173366E-05 0.144E-03 0.17 7.2 T 7 -167.5323410 -0.116828E-06 0.721E-04 0.17 14.3 T 8 -167.5323410 -0.105505E-07 0.404E-04 0.17 25.5 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -165.6168026 Eh change -0.1956998E-04 Eh gradient norm : 0.0006807 Eh/α predicted -0.8331326E-05 ( -57.43%) displ. norm : 0.2228006 α lambda -0.1400459E-04 maximum displ.: 0.1495381 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.5323585 -0.167532E+03 0.261E-02 0.17 0.0 T 2 -167.5323037 0.547764E-04 0.256E-02 0.17 1.0 T 3 -167.5322781 0.255798E-04 0.258E-02 0.18 1.0 T 4 -167.5323442 -0.660579E-04 0.179E-02 0.17 1.0 T 5 -167.5323638 -0.196024E-04 0.665E-03 0.17 1.6 T 6 -167.5323657 -0.188046E-05 0.118E-03 0.17 8.7 T 7 -167.5323657 -0.553065E-07 0.563E-04 0.17 18.3 T 8 -167.5323657 -0.503027E-08 0.364E-04 0.17 28.3 T SCC iter. ... 0 min, 0.062 sec gradient ... 0 min, 0.028 sec * total energy : -165.6168196 Eh change -0.1696143E-04 Eh gradient norm : 0.0007876 Eh/α predicted -0.7160160E-05 ( -57.79%) displ. norm : 0.2195235 α lambda -0.1373392E-04 maximum displ.: 0.1467788 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.5325977 -0.167533E+03 0.256E-02 0.17 0.0 T 2 -167.5325615 0.362172E-04 0.234E-02 0.17 1.0 T 3 -167.5325265 0.349242E-04 0.245E-02 0.18 1.0 T 4 -167.5325692 -0.426257E-04 0.190E-02 0.17 1.0 T 5 -167.5326018 -0.326462E-04 0.652E-03 0.17 1.6 T 6 -167.5326030 -0.117819E-05 0.108E-03 0.17 9.5 T 7 -167.5326030 -0.512372E-07 0.608E-04 0.17 17.0 T 8 -167.5326030 -0.982959E-08 0.339E-04 0.17 30.4 T SCC iter. ... 0 min, 0.064 sec gradient ... 0 min, 0.028 sec * total energy : -165.6168362 Eh change -0.1655730E-04 Eh gradient norm : 0.0007276 Eh/α predicted -0.7017247E-05 ( -57.62%) displ. norm : 0.2338557 α lambda -0.1412640E-04 maximum displ.: 0.1555673 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.5326557 -0.167533E+03 0.281E-02 0.17 0.0 T 2 -167.5326462 0.946848E-05 0.213E-02 0.17 1.0 T 3 -167.5326144 0.318667E-04 0.227E-02 0.18 1.0 T 4 -167.5325884 0.259390E-04 0.210E-02 0.17 1.0 T 5 -167.5326577 -0.692324E-04 0.765E-03 0.17 1.3 T 6 -167.5326586 -0.942999E-06 0.112E-03 0.17 9.2 T 7 -167.5326586 -0.284433E-07 0.696E-04 0.17 14.8 T 8 -167.5326586 -0.859012E-08 0.369E-04 0.17 28.0 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6168528 Eh change -0.1666526E-04 Eh gradient norm : 0.0009938 Eh/α predicted -0.7239906E-05 ( -56.56%) displ. norm : 0.2226020 α lambda -0.1287557E-04 maximum displ.: 0.1470437 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.5325004 -0.167533E+03 0.264E-02 0.17 0.0 T 2 -167.5324967 0.371350E-05 0.180E-02 0.17 1.0 T 3 -167.5324597 0.369936E-04 0.219E-02 0.18 1.0 T 4 -167.5324470 0.126190E-04 0.185E-02 0.17 1.0 T 5 -167.5325020 -0.549578E-04 0.423E-03 0.17 2.4 T 6 -167.5325021 -0.136827E-06 0.115E-03 0.17 9.0 T 7 -167.5325022 -0.275290E-07 0.515E-04 0.17 20.0 T 8 -167.5325022 -0.421610E-08 0.261E-04 0.17 39.5 T SCC iter. ... 0 min, 0.063 sec gradient ... 0 min, 0.028 sec * total energy : -165.6168682 Eh change -0.1534389E-04 Eh gradient norm : 0.0007304 Eh/α predicted -0.6579978E-05 ( -57.12%) displ. norm : 0.2110481 α lambda -0.1196832E-04 maximum displ.: 0.1395147 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.5325677 -0.167533E+03 0.253E-02 0.17 0.0 T 2 -167.5325622 0.549789E-05 0.194E-02 0.17 1.0 T 3 -167.5325371 0.250726E-04 0.206E-02 0.17 1.0 T 4 -167.5325274 0.971147E-05 0.218E-02 0.18 1.0 T 5 -167.5325685 -0.411151E-04 0.208E-03 0.17 5.0 T 6 -167.5325689 -0.387684E-06 0.751E-04 0.17 13.7 T 7 -167.5325689 -0.437311E-07 0.391E-04 0.17 26.4 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.028 sec * total energy : -165.6168821 Eh change -0.1389525E-04 Eh gradient norm : 0.0010624 Eh/α predicted -0.6105883E-05 ( -56.06%) displ. norm : 0.1790638 α lambda -0.1003379E-04 maximum displ.: 0.1184632 α in ANC's #1, #4, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.5325748 -0.167533E+03 0.226E-02 0.17 0.0 T 2 -167.5325566 0.182349E-04 0.192E-02 0.17 1.0 T 3 -167.5325119 0.446276E-04 0.224E-02 0.17 1.0 T 4 -167.5325573 -0.453174E-04 0.180E-02 0.17 1.0 T 5 -167.5325772 -0.199945E-04 0.196E-03 0.17 5.3 T 6 -167.5325773 -0.895843E-07 0.915E-04 0.17 11.3 T 7 -167.5325773 -0.425999E-08 0.400E-04 0.17 25.8 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.029 sec * total energy : -165.6168939 Eh change -0.1179963E-04 Eh gradient norm : 0.0007220 Eh/α predicted -0.5092014E-05 ( -56.85%) displ. norm : 0.1513402 α lambda -0.8533537E-05 maximum displ.: 0.0993921 α in ANC's #1, #6, #4, ... * RMSD in coord.: 0.3314962 α energy gain -0.3833513E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0087057174474211E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010218 0.010297 0.010369 0.010620 0.010802 0.011011 0.011179 0.011375 0.011419 0.011830 0.011881 Highest eigenvalues 2.144606 2.156299 2.161973 2.164743 2.173694 2.466724 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.5324853 -0.167532E+03 0.209E-02 0.17 0.0 T 2 -167.5324675 0.178639E-04 0.176E-02 0.17 1.0 T 3 -167.5324153 0.521456E-04 0.222E-02 0.17 1.0 T 4 -167.5324723 -0.570188E-04 0.166E-02 0.17 1.0 T 5 -167.5324878 -0.154412E-04 0.250E-03 0.17 4.1 T 6 -167.5324880 -0.184460E-06 0.851E-04 0.17 12.1 T 7 -167.5324880 -0.316868E-08 0.379E-04 0.17 27.2 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.028 sec * total energy : -165.6169040 Eh change -0.1017355E-04 Eh gradient norm : 0.0005951 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0215645 α lambda -0.3102990E-05 maximum displ.: 0.0094300 α in ANC's #1, #2, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.5326840 -0.167533E+03 0.615E-03 0.17 0.0 T 2 -167.5326835 0.485088E-06 0.474E-03 0.17 2.2 T 3 -167.5326817 0.182223E-05 0.467E-03 0.17 2.2 T 4 -167.5326805 0.120821E-05 0.544E-03 0.17 1.9 T 5 -167.5326842 -0.371502E-05 0.110E-03 0.17 9.3 T 6 -167.5326842 -0.123923E-07 0.284E-04 0.17 36.3 T 7 -167.5326842 -0.170246E-09 0.181E-04 0.17 56.9 T SCC iter. ... 0 min, 0.055 sec gradient ... 0 min, 0.028 sec * total energy : -165.6169075 Eh change -0.3507962E-05 Eh gradient norm : 0.0004707 Eh/α predicted -0.1560224E-05 ( -55.52%) displ. norm : 0.1090568 α lambda -0.1297626E-04 maximum displ.: 0.0462647 α in ANC's #1, #2, #16, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0332371 Eh -20.8566 kcal/mol total RMSD : 0.5771533 a0 0.3054 Å total power (kW/mol): -1.9832712 (step) -17.3712 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 5.024 sec optimizer setup ... 0 min, 0.001 sec ( 0.018%) model hessian ... 0 min, 0.277 sec ( 5.506%) ANC generation ... 0 min, 0.017 sec ( 0.347%) coordinate transformation ... 0 min, 0.003 sec ( 0.053%) single point calculation ... 0 min, 4.690 sec ( 93.356%) optimization log ... 0 min, 0.013 sec ( 0.266%) hessian update ... 0 min, 0.002 sec ( 0.041%) rational function ... 0 min, 0.012 sec ( 0.243%) ================ final structure: ================ 94 xtb: 6.5.1 (b24c23e) N -1.49310615889776 0.99956584211688 5.29207358454608 Mo -2.69460972714659 2.48204138796208 5.83070968601923 N -4.11996198898341 1.40578499448451 6.55595181333208 C -3.94536694446330 0.61250830517816 7.75028526786777 C -2.45000464178843 0.39128681416999 7.96061029327247 N -1.72052644544878 1.63928076115979 7.65726750551685 C -0.31769451947310 1.33140689530303 7.34817011904752 C -0.27705148591460 0.64500684733573 5.97944519207816 C -1.78969420160203 2.54952354486795 8.81591313192516 C -1.80863329781788 3.97384059195016 8.26739446236707 N -2.73411083344083 3.92311805006261 7.16861357076967 H 0.61132602510009 0.97256805197006 5.41422141068877 H -0.20286154499691 -0.44889306544391 6.08994886214333 H 0.23684010935945 2.27185712321209 7.31248024089677 H 0.11805260245534 0.69350235225827 8.12725896555981 H -2.13026017415506 4.68110300932272 9.03925852027407 H -0.80656417422774 4.28207760111938 7.92217301630550 H -2.73920535335329 2.38534938688086 9.32982740145622 H -0.96180781416096 2.36809853485432 9.50940569112168 H -4.45052142240320 -0.36311172004325 7.65308392470649 H -4.39317476065101 1.12400597666204 8.61516312649399 H -2.11663933897893 -0.38464003076956 7.26997312983911 H -2.23680562631830 0.06669126221628 8.98564834973794 C -4.71563585237139 -2.29035925869683 -2.18012190496294 C -5.14465885449976 -1.00425214901572 -1.53220352919077 O -6.04464506841220 -0.33109889296877 -2.01749999416606 C -4.46705260568715 -0.57028337329713 -0.29582374430685 C -4.94538992657535 0.59868682403135 0.30410750250082 C -4.42081577236698 1.11967296414034 1.47141974873174 O -4.95419054359906 2.25567818157736 1.96258897108239 C -3.34920524004470 0.44062624335470 2.11439919572452 C -2.81725633587237 0.91433348180060 3.35467074470404 O -3.25167723007227 1.96153759746995 3.92600886525109 C -1.70681518092686 0.23062480470963 4.09916836420658 C -2.85798037800040 -0.72808568715581 1.49883733372365 C -3.38518734848703 -1.23441596343585 0.32877259111922 O -2.86433779850829 -2.36331941815605 -0.21391393668638 C -9.76901272474140 8.66357378869526 5.01972437631374 C -9.17446940229000 7.57119488978478 4.17664371355243 O -9.74395030171580 7.24172143978965 3.11622003831081 C -7.96136203804276 6.91645719979609 4.61553404317832 C -7.36715772997651 7.18094545670885 5.86437828829155 C -6.23164067305808 6.53691528120988 6.29308496326575 O -5.68712976461189 6.81016193025339 7.51005617673621 C -5.61777211796123 5.55409408204705 5.47175598809845 C -4.49892262224305 4.75711109785431 5.87766489829506 O -4.06951085935754 3.82853366614493 5.13949406251997 C -3.73890776294870 4.94381818356217 7.15439745185739 C -6.19729869653485 5.30301728257226 4.21494598600662 C -7.33307203083570 5.95252226962618 3.78081856555561 O -7.82461737686891 5.64046761384750 2.56710795417231 C -11.90045881195726 4.93470270708307 4.24885377593173 C -11.04117665356959 5.29180082018329 5.43816542885690 O -11.39405989746172 6.20324680307497 6.17967700732314 C -9.80591018566754 4.54246427648893 5.72734580920387 C -9.22376205307030 4.81636895306301 6.97209583404519 C -8.07048634368684 4.20783160507664 7.42180288290336 O -7.59414995559004 4.56296966553201 8.63048835833407 C -7.42631959009913 3.24023785075217 6.60411923135081 C -6.18911927899005 2.63299277449756 7.05944590377739 O -5.68740256638468 2.93399858812254 8.15797503354007 C -5.50117953104585 1.57524142481881 6.19782308836840 C -8.01313507014535 2.95876921385054 5.36431445938779 C -9.16040775659799 3.58695102017499 4.91048195028533 O -9.56912496814743 3.21521860742573 3.67197070289846 H -3.67331965973084 -2.22329453586454 -2.48186302582243 H -5.34074065822114 -2.47639378586612 -3.05044473498869 H -4.80425246746562 -3.11310085067749 -1.47541122485173 H -5.76598346141762 1.11459838558654 -0.17125136619681 H -4.47360801314032 2.49100543472693 2.78692338350293 H -1.99391269580931 -0.80665717670935 4.34620691362282 H -0.79878683514089 0.19068426106772 3.47314046089709 H -2.03584685168754 -1.25280730767118 1.96228266656913 H -2.12992340191835 -2.67773790724725 0.33259693517063 H -10.24123587346475 8.21036961320434 5.89219946348361 H -9.01610477695339 9.37575853628900 5.34310093163310 H -10.53772594833107 9.17299111707758 4.44297563402932 H -7.83534396564735 7.89516746957815 6.52436772713852 H -6.26509004717883 7.41978648609342 7.99036780777637 H -3.31740031650471 5.96192468566075 7.20110909167632 H -4.41757900264729 4.83424239731706 8.01590803393530 H -5.74941112635249 4.56749074224234 3.56545822928677 H -8.65167182067386 6.17809053049884 2.45546572849087 H -11.46818178200767 5.37997622778204 3.35000141703338 H -12.01855895492177 3.86038956759814 4.13220166156013 H -12.87920565548366 5.39024308144230 4.39213763859126 H -9.70791958980417 5.54088682414911 7.60931206069836 H -6.76495129366361 4.03383526158506 8.76624718993651 H -5.55924448344099 1.87534320861431 5.14905216910054 H -6.07487638937841 0.63985497897821 6.32462316018594 H -7.57429045570378 2.23954715842853 4.69316053694092 H -10.19177634658393 3.85293323945547 3.30296720874061 N -1.25448795911364 3.56177811958974 5.23682825410460 N -0.39636455133922 4.24601487381397 5.00474360167981 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9828 N1-C8=1.4412 N1-C34=1.4353 Mo2-N1=1.9828 Mo2-N3=1.9277 Mo2-N6=2.2350 Mo2-N11=1.9668 Mo2-O33=2.0516 Mo2-O47=2.0448 Mo2-N93=1.8954 N3-Mo2=1.9277 N3-C4=1.4444 N3-C62=1.4369 C4-N3=1.4444 C4-C5=1.5262 C4-H20=1.1029 C4-H21=1.1001 C5-C4=1.5262 C5-N6=1.4770 C5-H22=1.0910 C5-H23=1.0961 N6-Mo2=2.2350 N6-C5=1.4770 N6-C7=1.4691 N6-C9=1.4751 C7-N6=1.4691 C7-C8=1.5317 C7-H14=1.0924 C7-H15=1.0972 C8-N1=1.4412 C8-C7=1.5317 C8-H12=1.1027 C8-H13=1.1020 C9-N6=1.4751 C9-C10=1.5264 C9-H18=1.0921 C9-H19=1.0951 C10-C9=1.5264 C10-N11=1.4375 C10-H16=1.0952 C10-H17=1.1038 N11-Mo2=1.9668 N11-C10=1.4375 N11-C48=1.4324 H12-C8=1.1027 H13-C8=1.1020 H14-C7=1.0924 H15-C7=1.0972 H16-C10=1.0952 H17-C10=1.1038 H18-C9=1.0921 H19-C9=1.0951 H20-C4=1.1029 H21-C4=1.1001 H22-C5=1.0910 H23-C5=1.0961 C24-C25=1.5026 C24-H66=1.0872 C24-H67=1.0876 C24-H68=1.0869 C25-C24=1.5026 C25-O26=1.2242 C25-C27=1.4752 O26-C25=1.2242 C27-C25=1.4752 C27-C28=1.3983 C27-C36=1.4148 C28-C27=1.3983 C28-C29=1.3817 C28-H69=1.0796 C29-C28=1.3817 C29-O30=1.3477 C29-C31=1.4223 O30-C29=1.3477 O30-H70=0.9828 C31-C29=1.4223 C31-C32=1.4303 C31-C35=1.4093 C32-C31=1.4303 C32-O33=1.2696 C32-C34=1.5016 O33-Mo2=2.0516 O33-C32=1.2696 C34-N1=1.4353 C34-C32=1.5016 C34-H71=1.1043 C34-H72=1.1036 C35-C31=1.4093 C35-C36=1.3796 C35-H73=1.0798 C36-C27=1.4148 C36-C35=1.3796 C36-O37=1.3565 O37-C36=1.3565 O37-H74=0.9679 C38-C39=1.5025 C38-H75=1.0907 C38-H76=1.0857 C38-H77=1.0877 C39-C38=1.5025 C39-O40=1.2479 C39-C41=1.4467 O40-C39=1.2479 C41-C39=1.4467 C41-C42=1.4081 C41-C50=1.4215 C42-C41=1.4081 C42-C43=1.3740 C42-H78=1.0793 C43-C42=1.3740 C43-O44=1.3609 C43-C45=1.4203 O44-C43=1.3609 O44-H79=0.9677 C45-C43=1.4203 C45-C46=1.4324 C45-C49=1.4066 C46-C45=1.4324 C46-O47=1.2616 C46-C48=1.4975 O47-Mo2=2.0448 O47-C46=1.2616 C48-N11=1.4324 C48-C46=1.4975 C48-H80=1.1029 C48-H81=1.1022 C49-C45=1.4066 C49-C50=1.3785 C49-H82=1.0786 C50-C41=1.4215 C50-C49=1.3785 C50-O51=1.3461 O51-C50=1.3461 O51-H83=0.9927 C52-C53=1.5101 C52-H84=1.0923 C52-H85=1.0871 C52-H86=1.0890 C53-C52=1.5101 C53-O54=1.2268 C53-C55=1.4734 O54-C53=1.2268 C55-C53=1.4734 C55-C56=1.4012 C55-C64=1.4131 C56-C55=1.4012 C56-C57=1.3793 C56-H87=1.0795 C57-C56=1.3793 C57-O58=1.3468 C57-C59=1.4212 O58-C57=1.3468 O58-H88=0.9930 C59-C57=1.4212 C59-C60=1.4515 C59-C63=1.4002 C60-C59=1.4515 C60-O61=1.2446 C60-C62=1.5279 O61-C60=1.2446 C62-N3=1.4369 C62-C60=1.5279 C62-H89=1.0924 C62-H90=1.1046 C63-C59=1.4002 C63-C64=1.3845 C63-H91=1.0772 C64-C55=1.4131 C64-C63=1.3845 C64-O65=1.3562 O65-C64=1.3562 O65-H92=0.9646 H66-C24=1.0872 H67-C24=1.0876 H68-C24=1.0869 H69-C28=1.0796 H70-O30=0.9828 H71-C34=1.1043 H72-C34=1.1036 H73-C35=1.0798 H74-O37=0.9679 H75-C38=1.0907 H76-C38=1.0857 H77-C38=1.0877 H78-C42=1.0793 H79-O44=0.9677 H80-C48=1.1029 H81-C48=1.1022 H82-C49=1.0786 H83-O51=0.9927 H84-C52=1.0923 H85-C52=1.0871 H86-C52=1.0890 H87-C56=1.0795 H88-O58=0.9930 H89-C62=1.0924 H90-C62=1.1046 H91-C63=1.0772 H92-O65=0.9646 N93-Mo2=1.8954 N93-N94=1.1218 N94-N93=1.1218 C H Rav=1.0924 sigma=0.0086 Rmin=1.0772 Rmax=1.1046 33 C C Rav=1.4409 sigma=0.0511 Rmin=1.3740 Rmax=1.5317 33 N C Rav=1.4499 sigma=0.0173 Rmin=1.4324 Rmax=1.4770 9 N N Rav=1.1218 sigma=0.0000 Rmin=1.1218 Rmax=1.1218 1 O H Rav=0.9781 sigma=0.0119 Rmin=0.9646 Rmax=0.9930 6 O C Rav=1.2991 sigma=0.0547 Rmin=1.2242 Rmax=1.3609 12 Mo N Rav=2.0015 sigma=0.1207 Rmin=1.8954 Rmax=2.2350 5 Mo O Rav=2.0482 sigma=0.0034 Rmin=2.0448 Rmax=2.0516 2 selected bond angles (degree) -------------------- C8-N1-Mo2=124.45 C34-N1-Mo2=122.42 C34-N1-C8=112.97 N3-Mo2-N1= 97.63 N6-Mo2-N1= 71.09 N6-Mo2-N3= 78.71 N11-Mo2-N1=138.14 N11-Mo2-N3= 97.95 N11-Mo2-N6= 74.28 O33-Mo2-N1= 73.90 O33-Mo2-N3= 90.39 O33-Mo2-N6=141.39 O33-Mo2-N11=144.29 O47-Mo2-N1=143.90 O47-Mo2-N3= 89.87 O47-Mo2-N6=144.85 O47-Mo2-N11= 74.57 O47-Mo2-O33= 70.77 N93-Mo2-N1= 83.13 N93-Mo2-N3=176.16 N93-Mo2-N6= 98.03 N93-Mo2-N11= 79.11 N93-Mo2-O33= 93.44 N93-Mo2-O47= 91.71 C4-N3-Mo2=121.89 C62-N3-Mo2=123.45 C62-N3-C4=112.77 C5-C4-N3=108.18 H20-C4-N3=110.95 H20-C4-C5=109.43 H21-C4-N3=110.21 H21-C4-C5=110.97 H21-C4-H20=107.11 N6-C5-C4=109.46 H22-C5-C4=108.38 H22-C5-N6=108.66 H23-C5-C4=111.25 H23-C5-N6=110.25 H23-C5-H22=108.78 C5-N6-Mo2=105.74 C7-N6-Mo2=108.86 C7-N6-C5=109.74 C9-N6-Mo2=112.88 C9-N6-C5=109.69 C9-N6-C7=109.84 C8-C7-N6=107.89 H14-C7-N6=108.13 H14-C7-C8=110.07 H15-C7-N6=110.59 H15-C7-C8=111.31 H15-C7-H14=108.79 C7-C8-N1=107.07 H12-C8-N1=111.24 H12-C8-C7=110.26 H13-C8-N1=110.42 H13-C8-C7=110.92 H13-C8-H12=106.98 C10-C9-N6=107.11 H18-C9-N6=108.52 H18-C9-C10=107.37 H19-C9-N6=111.08 H19-C9-C10=113.05 H19-C9-H18=109.54 N11-C10-C9=104.46 H16-C10-C9=110.67 H16-C10-N11=111.87 H17-C10-C9=111.21 H17-C10-N11=110.81 H17-C10-H16=107.86 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=253.51 N3-Mo2-N1-C34= 78.44 N6-Mo2-N1-C8=328.76 N6-Mo2-N1-C34=153.68 N11-Mo2-N1-C8= 4.53 N11-Mo2-N1-C34=189.45 O33-Mo2-N1-C8=165.31 O33-Mo2-N1-C34=350.24 O47-Mo2-N1-C8=153.16 O47-Mo2-N1-C34=338.08 N93-Mo2-N1-C8= 69.71 N93-Mo2-N1-C34=254.64 C4-N3-Mo2-N1= 66.95 C4-N3-Mo2-N6=358.06 C4-N3-Mo2-N11=285.93 C4-N3-Mo2-O33=140.76 C4-N3-Mo2-O47=211.53 C4-N3-Mo2-N93=325.75 C62-N3-Mo2-N1=230.17 C62-N3-Mo2-N6=161.27 C62-N3-Mo2-N11= 89.14 C62-N3-Mo2-O33=303.97 C62-N3-Mo2-O47= 14.74 C62-N3-Mo2-N93=128.96 C5-C4-N3-Mo2=339.70 C5-C4-N3-C62=174.85 H20-C4-N3-Mo2=219.66 H20-C4-N3-C62= 54.80 H21-C4-N3-Mo2=101.19 H21-C4-N3-C62=296.34 N6-C5-C4-N3= 40.80 N6-C5-C4-H20=161.80 N6-C5-C4-H21=279.78 H22-C5-C4-N3=282.44 H22-C5-C4-H20= 43.44 H22-C5-C4-H21=161.42 H23-C5-C4-N3=162.90 H23-C5-C4-H20=283.89 H23-C5-C4-H21= 41.88 C5-N6-Mo2-N1=281.97 C5-N6-Mo2-N3= 24.18 C5-N6-Mo2-N11=125.87 C5-N6-Mo2-O33=307.99 C5-N6-Mo2-O47= 97.47 C5-N6-Mo2-N93=202.10 C7-N6-Mo2-N1= 39.81 C7-N6-Mo2-N3=142.02 C7-N6-Mo2-N11=243.71 C7-N6-Mo2-O33= 65.83 C7-N6-Mo2-O47=215.31 C7-N6-Mo2-N93=319.95 C9-N6-Mo2-N1=162.04 C9-N6-Mo2-N3=264.25 C9-N6-Mo2-N11= 5.95 C9-N6-Mo2-O33=188.06 C9-N6-Mo2-O47=337.54 C9-N6-Mo2-N93= 82.18 Mo2-N6-C5-C4=318.97 Mo2-N6-C5-H22= 77.15 Mo2-N6-C5-H23=196.29 C7-N6-C5-C4=201.72 C7-N6-C5-H22=319.90 C7-N6-C5-H23= 79.04 C9-N6-C5-C4= 80.97 C9-N6-C5-H22=199.15 C9-N6-C5-H23=318.28 C8-C7-N6-Mo2=316.11 C8-C7-N6-C5= 71.39 C8-C7-N6-C9=192.06 H14-C7-N6-Mo2= 75.14 H14-C7-N6-C5=190.42 H14-C7-N6-C9=311.08 H15-C7-N6-Mo2=194.16 H15-C7-N6-C5=309.44 H15-C7-N6-C9= 70.10 C7-C8-N1-Mo2= 15.41 C7-C8-N1-C34=190.90 H12-C8-N1-Mo2=254.89 H12-C8-N1-C34= 70.37 H13-C8-N1-Mo2=136.27 H13-C8-N1-C34=311.75 N1-C8-C7-N6= 21.37 N1-C8-C7-H14=263.59 N1-C8-C7-H15=142.88 H12-C8-C7-N6=142.52 H12-C8-C7-H14= 24.74 H12-C8-C7-H15=264.03 H13-C8-C7-N6=260.84 H13-C8-C7-H14=143.06 H13-C8-C7-H15= 22.35 C10-C9-N6-Mo2=330.35 C10-C9-N6-C5=212.73 C10-C9-N6-C7= 92.04 H18-C9-N6-Mo2= 85.98 H18-C9-N6-C5=328.36 H18-C9-N6-C7=207.67 H19-C9-N6-Mo2=206.46 H19-C9-N6-C5= 88.83 H19-C9-N6-C7=328.14 N11-C10-C9-N6= 44.03 N11-C10-C9-H18=287.63 N11-C10-C9-H19=166.71 H16-C10-C9-N6=164.58 H16-C10-C9-H18= 48.19 H16-C10-C9-H19=287.26 H17-C10-C9-N6=284.45 H17-C10-C9-H18=168.06 H17-C10-C9-H19= 47.13 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 265 : : # atomic orbitals 264 : : # shells 150 : : # electrons 291 : : 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 -167.5326842 -0.167533E+03 0.999E-05 0.17 0.0 T 2 -167.5326842 0.152897E-08 0.203E-04 0.17 50.9 T 3 -167.5326842 -0.151272E-08 0.525E-05 0.17 196.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7426837 -20.2095 ... ... ... ... 140 2.0000 -0.3887561 -10.5786 141 2.0000 -0.3869289 -10.5289 142 2.0000 -0.3757163 -10.2238 143 2.0000 -0.3637261 -9.8975 144 2.0000 -0.3478069 -9.4643 145 2.0000 -0.3416810 -9.2976 146 0.9644 -0.3153629 -8.5815 (HOMO) 147 0.0356 -0.3090957 -8.4109 (LUMO) 148 0.0000 -0.2979281 -8.1070 149 -0.2929752 -7.9723 150 -0.2640970 -7.1864 151 -0.2557303 -6.9588 ... ... ... 264 1.6599670 45.1700 ------------------------------------------------------------- HL-Gap 0.0062672 Eh 0.1705 eV Fermi-level -0.3203756 Eh -8.7179 eV SCC (total) 0 d, 0 h, 0 min, 0.065 sec SCC setup ... 0 min, 0.002 sec ( 2.425%) Dispersion ... 0 min, 0.001 sec ( 1.839%) classical contributions ... 0 min, 0.000 sec ( 0.171%) integral evaluation ... 0 min, 0.007 sec ( 11.194%) iterations ... 0 min, 0.025 sec ( 38.990%) molecular gradient ... 0 min, 0.028 sec ( 43.992%) printout ... 0 min, 0.001 sec ( 1.341%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.616907545181 Eh :: :: total w/o Gsasa/hb -165.577320322915 Eh :: :: gradient norm 0.000472097200 Eh/a0 :: :: HOMO-LUMO gap 0.170539251875 eV :: ::.................................................:: :: SCC energy -167.532684195772 Eh :: :: -> isotropic ES 0.373748624970 Eh :: :: -> anisotropic ES 0.002347919232 Eh :: :: -> anisotropic XC 0.049416756162 Eh :: :: -> dispersion -0.150485404799 Eh :: :: -> Gsolv -0.077232903074 Eh :: :: -> Gelec -0.037645680808 Eh :: :: -> Gsasa -0.044111102138 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.910399832643 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.000000000211 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00047 estimated CPU time 42.79 min estimated wall time 3.57 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -16.91 9.83 19.34 21.77 24.13 28.17 eigval : 31.62 43.33 50.01 52.91 57.40 61.70 eigval : 63.92 65.33 78.57 89.97 95.60 96.85 eigval : 109.18 112.03 119.21 127.44 134.40 140.30 eigval : 151.06 152.99 156.48 165.69 169.53 181.23 eigval : 182.34 184.54 191.92 196.75 199.84 205.44 eigval : 213.87 222.29 226.82 234.62 242.32 248.81 eigval : 251.18 254.94 271.86 282.43 291.32 303.88 eigval : 310.98 324.09 329.98 331.18 334.82 339.68 eigval : 359.07 364.31 366.17 370.10 371.66 372.60 eigval : 374.74 378.30 389.24 392.16 394.79 395.90 eigval : 399.60 402.99 414.59 419.85 429.52 435.94 eigval : 444.39 445.79 451.86 454.40 456.70 462.48 eigval : 465.31 475.71 479.69 480.27 486.13 490.48 eigval : 493.56 497.21 500.72 516.90 529.77 544.08 eigval : 549.78 551.79 569.49 581.80 583.32 596.86 eigval : 616.83 621.73 627.74 635.10 637.74 638.53 eigval : 645.32 651.88 654.78 670.16 675.27 676.84 eigval : 695.18 711.47 712.94 755.35 767.29 772.94 eigval : 778.33 780.56 797.35 816.77 826.16 831.91 eigval : 841.92 850.15 851.61 855.58 867.72 871.17 eigval : 871.74 890.08 904.90 911.57 918.74 951.50 eigval : 959.64 973.09 977.63 982.57 986.67 987.21 eigval : 989.14 993.08 996.01 1004.67 1008.41 1038.64 eigval : 1045.91 1051.31 1053.24 1061.91 1071.68 1078.87 eigval : 1090.93 1100.94 1110.53 1114.38 1116.44 1123.10 eigval : 1125.42 1133.36 1134.19 1135.29 1141.84 1153.40 eigval : 1156.50 1165.16 1173.27 1181.06 1183.96 1185.24 eigval : 1189.15 1191.74 1199.89 1203.00 1206.35 1213.57 eigval : 1219.75 1224.54 1230.91 1233.95 1237.63 1242.14 eigval : 1243.99 1247.14 1258.41 1260.42 1268.84 1283.33 eigval : 1284.66 1287.92 1301.05 1307.29 1318.28 1326.61 eigval : 1328.24 1330.56 1341.95 1342.46 1343.22 1355.03 eigval : 1356.30 1360.39 1362.51 1365.41 1365.85 1383.92 eigval : 1399.45 1407.34 1421.08 1421.44 1427.24 1437.09 eigval : 1440.48 1442.33 1445.20 1446.43 1448.30 1452.58 eigval : 1454.73 1457.12 1460.57 1462.39 1462.59 1465.53 eigval : 1476.42 1477.86 1479.31 1494.62 1503.69 1513.40 eigval : 1514.64 1538.14 1543.98 1558.89 1571.46 1591.01 eigval : 1623.65 1642.00 2169.57 2788.18 2806.65 2811.31 eigval : 2813.20 2813.61 2820.30 2826.16 2848.72 2854.04 eigval : 2871.18 2913.39 2923.83 2931.24 2935.63 2948.20 eigval : 2949.86 2952.41 2972.06 2972.75 2980.82 2990.95 eigval : 2997.87 3028.33 3031.18 3033.19 3039.60 3040.37 eigval : 3045.94 3046.18 3086.61 3095.04 3101.40 3104.99 eigval : 3107.82 3124.41 3157.50 3467.62 3476.39 3510.30 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7426827 -20.2094 ... ... ... ... 134 2.0000 -0.4129900 -11.2380 135 2.0000 -0.4070682 -11.0769 136 2.0000 -0.3994765 -10.8703 137 2.0000 -0.3952726 -10.7559 138 2.0000 -0.3938974 -10.7185 139 2.0000 -0.3911296 -10.6432 140 2.0000 -0.3887563 -10.5786 141 2.0000 -0.3869285 -10.5289 142 2.0000 -0.3757166 -10.2238 143 2.0000 -0.3637260 -9.8975 144 2.0000 -0.3478070 -9.4643 145 2.0000 -0.3416810 -9.2976 146 0.9644 -0.3153630 -8.5815 (HOMO) 147 0.0356 -0.3090953 -8.4109 (LUMO) 148 0.0000 -0.2979285 -8.1070 149 -0.2929754 -7.9723 150 -0.2640974 -7.1865 151 -0.2557298 -6.9588 152 -0.2471148 -6.7243 153 -0.2285243 -6.2185 154 -0.2263341 -6.1589 155 -0.2225899 -6.0570 156 -0.2152406 -5.8570 157 -0.2118217 -5.7640 ... ... ... 264 1.6599669 45.1700 ------------------------------------------------------------- HL-Gap 0.0062677 Eh 0.1706 eV Fermi-level -0.3203755 Eh -8.7179 eV # Z covCN q C6AA α(0) 1 7 N 2.689 -0.278 27.174 7.742 2 42 Mo 6.739 0.658 354.235 38.710 3 7 N 2.678 -0.286 27.376 7.771 4 6 C 3.852 0.018 20.233 6.398 5 6 C 3.843 -0.021 20.913 6.505 6 7 N 3.529 -0.086 22.913 7.109 7 6 C 3.819 -0.023 20.976 6.518 8 6 C 3.806 0.007 20.457 6.439 9 6 C 3.800 -0.022 20.961 6.519 10 6 C 3.827 0.008 20.426 6.431 11 7 N 2.698 -0.261 26.756 7.682 12 1 H 0.923 0.057 2.231 2.336 13 1 H 0.923 0.058 2.217 2.329 14 1 H 0.924 0.084 1.935 2.175 15 1 H 0.924 0.084 1.943 2.180 16 1 H 0.924 0.067 2.119 2.277 17 1 H 0.923 0.054 2.274 2.358 18 1 H 0.924 0.096 1.827 2.114 19 1 H 0.924 0.080 1.975 2.197 20 1 H 0.923 0.037 2.485 2.465 21 1 H 0.923 0.060 2.200 2.319 22 1 H 0.924 0.090 1.881 2.145 23 1 H 0.924 0.075 2.027 2.226 24 6 C 3.754 -0.138 23.222 6.872 25 6 C 2.821 0.234 23.097 7.875 26 8 O 0.858 -0.440 22.493 6.359 27 6 C 2.964 -0.038 28.953 8.826 28 6 C 2.925 -0.051 29.265 8.872 29 6 C 2.841 0.149 24.750 8.153 30 8 O 1.658 -0.409 21.024 6.190 31 6 C 2.963 -0.043 29.054 8.841 32 6 C 2.957 0.176 24.232 8.074 33 8 O 1.639 -0.337 19.675 5.987 34 6 C 3.823 0.005 20.484 6.441 35 6 C 2.919 -0.088 30.199 9.012 36 6 C 2.839 0.141 24.926 8.182 37 8 O 1.659 -0.386 20.572 6.123 38 6 C 3.754 -0.133 23.116 6.856 39 6 C 2.820 0.218 23.411 7.928 40 8 O 0.858 -0.494 23.644 6.519 41 6 C 2.964 -0.065 29.617 8.927 42 6 C 2.916 -0.079 29.982 8.979 43 6 C 2.839 0.129 25.158 8.220 44 8 O 1.659 -0.398 20.806 6.158 45 6 C 2.964 -0.034 28.841 8.809 46 6 C 2.985 0.184 24.055 8.045 47 8 O 1.641 -0.328 19.509 5.962 48 6 C 3.831 0.008 20.418 6.429 49 6 C 2.923 -0.066 29.642 8.928 50 6 C 2.842 0.148 24.776 8.157 51 8 O 1.656 -0.419 21.228 6.220 52 6 C 3.752 -0.139 23.239 6.875 53 6 C 2.823 0.226 23.246 7.900 54 8 O 0.858 -0.444 22.585 6.372 55 6 C 2.962 -0.057 29.406 8.895 56 6 C 2.929 -0.059 29.472 8.903 57 6 C 2.843 0.145 24.844 8.169 58 8 O 1.656 -0.420 21.235 6.221 59 6 C 2.963 -0.061 29.517 8.911 60 6 C 2.820 0.207 23.610 7.962 61 8 O 0.858 -0.447 22.650 6.381 62 6 C 3.842 0.013 20.323 6.413 63 6 C 2.920 -0.064 29.599 8.922 64 6 C 2.839 0.139 24.958 8.187 65 8 O 1.661 -0.400 20.853 6.165 66 1 H 0.925 0.084 1.940 2.178 67 1 H 0.925 0.059 2.209 2.324 68 1 H 0.925 0.081 1.966 2.193 69 1 H 0.926 0.069 2.095 2.264 70 1 H 0.803 0.350 0.588 1.204 71 1 H 0.923 0.076 2.018 2.222 72 1 H 0.923 0.070 2.081 2.256 73 1 H 0.926 0.059 2.212 2.326 74 1 H 0.805 0.323 0.655 1.271 75 1 H 0.924 0.083 1.953 2.186 76 1 H 0.925 0.064 2.148 2.292 77 1 H 0.925 0.060 2.194 2.316 78 1 H 0.926 0.058 2.222 2.331 79 1 H 0.805 0.326 0.648 1.264 80 1 H 0.923 0.067 2.114 2.274 81 1 H 0.923 0.096 1.819 2.109 82 1 H 0.926 0.071 2.070 2.250 83 1 H 0.801 0.341 0.609 1.226 84 1 H 0.924 0.075 2.031 2.229 85 1 H 0.925 0.071 2.078 2.254 86 1 H 0.925 0.070 2.089 2.260 87 1 H 0.926 0.066 2.130 2.282 88 1 H 0.801 0.349 0.592 1.208 89 1 H 0.924 0.066 2.127 2.280 90 1 H 0.923 0.043 2.415 2.430 91 1 H 0.926 0.062 2.178 2.308 92 1 H 0.805 0.327 0.645 1.262 93 7 N 1.837 -0.002 21.987 6.949 94 7 N 1.020 -0.111 22.876 6.861 Mol. C6AA /au·bohr⁶ : 112158.555842 Mol. C8AA /au·bohr⁸ : 2997766.434886 Mol. α(0) /au : 521.973178 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 3.282 -- 34 C 1.020 8 C 1.011 2 Mo 0.933 2 42 Mo 6.751 -- 3 N 0.943 1 N 0.933 11 N 0.915 93 N 0.862 47 O 0.611 33 O 0.605 6 N 0.523 94 N 0.298 32 C 0.124 3 7 N 3.287 -- 62 C 1.029 4 C 1.013 2 Mo 0.943 4 6 C 3.985 -- 3 N 1.013 5 C 0.991 20 H 0.956 21 H 0.941 5 6 C 3.962 -- 4 C 0.991 23 H 0.964 6 N 0.958 22 H 0.949 6 7 N 3.542 -- 7 C 0.969 9 C 0.963 5 C 0.958 2 Mo 0.523 7 6 C 3.963 -- 8 C 0.987 6 N 0.969 15 H 0.962 14 H 0.954 8 6 C 3.984 -- 1 N 1.011 7 C 0.987 13 H 0.955 12 H 0.950 9 6 C 3.959 -- 10 C 0.986 6 N 0.963 19 H 0.962 18 H 0.953 10 6 C 3.985 -- 11 N 1.012 9 C 0.986 16 H 0.961 17 H 0.939 11 7 N 3.323 -- 48 C 1.020 10 C 1.012 2 Mo 0.915 12 1 H 0.993 -- 8 C 0.950 13 1 H 0.994 -- 8 C 0.955 14 1 H 0.992 -- 7 C 0.954 15 1 H 0.992 -- 7 C 0.962 16 1 H 0.994 -- 10 C 0.961 17 1 H 0.995 -- 10 C 0.939 18 1 H 0.990 -- 9 C 0.953 19 1 H 0.993 -- 9 C 0.962 20 1 H 0.997 -- 4 C 0.956 21 1 H 0.995 -- 4 C 0.941 22 1 H 0.992 -- 5 C 0.949 23 1 H 0.994 -- 5 C 0.964 24 6 C 3.992 -- 25 C 1.016 67 H 0.984 68 H 0.957 66 H 0.953 25 6 C 3.893 -- 26 O 1.739 27 C 1.064 24 C 1.016 26 8 O 1.964 -- 25 C 1.739 27 6 C 3.905 -- 28 C 1.365 36 C 1.259 25 C 1.064 28 6 C 3.954 -- 29 C 1.404 27 C 1.365 69 H 0.961 29 6 C 3.907 -- 28 C 1.404 31 C 1.231 30 O 1.117 30 8 O 2.128 -- 29 C 1.117 70 H 0.802 31 6 C 3.960 -- 35 C 1.293 29 C 1.231 32 C 1.191 32 6 C 3.848 -- 33 O 1.382 31 C 1.191 34 C 0.984 2 Mo 0.124 33 8 O 2.324 -- 32 C 1.382 2 Mo 0.605 34 6 C 3.988 -- 1 N 1.020 32 C 0.984 72 H 0.930 71 H 0.919 35 6 C 3.908 -- 36 C 1.443 31 C 1.293 73 H 0.959 36 6 C 3.943 -- 35 C 1.443 27 C 1.259 37 O 1.088 37 8 O 2.129 -- 36 C 1.088 74 H 0.871 38 6 C 3.993 -- 39 C 1.017 77 H 0.982 76 H 0.968 75 H 0.944 39 6 C 3.861 -- 40 O 1.597 41 C 1.149 38 C 1.017 40 8 O 1.926 -- 39 C 1.597 41 6 C 3.918 -- 42 C 1.299 50 C 1.238 39 C 1.149 42 6 C 3.949 -- 43 C 1.465 41 C 1.299 78 H 0.958 43 6 C 3.915 -- 42 C 1.465 45 C 1.223 44 O 1.077 44 8 O 2.107 -- 43 C 1.077 79 H 0.870 45 6 C 3.941 -- 49 C 1.308 43 C 1.223 46 C 1.176 46 6 C 3.860 -- 47 O 1.416 45 C 1.176 48 C 0.992 47 8 O 2.289 -- 46 C 1.416 2 Mo 0.611 48 6 C 3.984 -- 11 N 1.020 46 C 0.992 80 H 0.927 81 H 0.903 49 6 C 3.926 -- 50 C 1.419 45 C 1.308 82 H 0.957 50 6 C 3.931 -- 49 C 1.419 41 C 1.238 51 O 1.125 51 8 O 2.125 -- 50 C 1.125 83 H 0.787 52 6 C 3.992 -- 53 C 1.007 86 H 0.977 85 H 0.966 84 H 0.944 53 6 C 3.888 -- 54 O 1.720 55 C 1.076 52 C 1.007 54 8 O 1.953 -- 53 C 1.720 55 6 C 3.938 -- 56 C 1.347 64 C 1.270 53 C 1.076 56 6 C 3.956 -- 57 C 1.408 55 C 1.347 87 H 0.961 57 6 C 3.932 -- 56 C 1.408 59 C 1.240 58 O 1.125 58 8 O 2.118 -- 57 C 1.125 88 H 0.781 59 6 C 3.955 -- 63 C 1.335 57 C 1.240 60 C 1.131 60 6 C 3.867 -- 61 O 1.608 59 C 1.131 62 C 0.959 61 8 O 1.985 -- 60 C 1.608 62 6 C 3.990 -- 3 N 1.029 60 C 0.959 90 H 0.931 89 H 0.927 63 6 C 3.953 -- 64 C 1.416 59 C 1.335 91 H 0.960 64 6 C 3.938 -- 63 C 1.416 55 C 1.270 65 O 1.089 65 8 O 2.118 -- 64 C 1.089 92 H 0.853 66 1 H 0.991 -- 24 C 0.953 67 1 H 0.996 -- 24 C 0.984 68 1 H 0.992 -- 24 C 0.957 69 1 H 0.995 -- 28 C 0.961 70 1 H 0.876 -- 30 O 0.802 71 1 H 0.980 -- 34 C 0.919 72 1 H 0.987 -- 34 C 0.930 73 1 H 0.996 -- 35 C 0.959 74 1 H 0.895 -- 37 O 0.871 75 1 H 0.988 -- 38 C 0.944 76 1 H 0.994 -- 38 C 0.968 77 1 H 0.996 -- 38 C 0.982 78 1 H 0.996 -- 42 C 0.958 79 1 H 0.894 -- 44 O 0.870 80 1 H 0.988 -- 48 C 0.927 81 1 H 0.980 -- 48 C 0.903 82 1 H 0.994 -- 49 C 0.957 83 1 H 0.883 -- 51 O 0.787 84 1 H 0.991 -- 52 C 0.944 85 1 H 0.994 -- 52 C 0.966 86 1 H 0.994 -- 52 C 0.977 87 1 H 0.995 -- 56 C 0.961 88 1 H 0.878 -- 58 O 0.781 89 1 H 0.994 -- 62 C 0.927 90 1 H 0.991 -- 62 C 0.931 91 1 H 0.996 -- 63 C 0.960 92 1 H 0.893 -- 65 O 0.853 93 7 N 3.513 -- 94 N 2.452 2 Mo 0.862 94 7 N 2.945 -- 93 N 2.452 2 Mo 0.298 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.254 -4.329 4.972 full: 7.756 -4.228 5.220 26.079 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -175.033 117.059 11.413 61.440 -18.406 163.621 q+dip: -165.575 102.487 13.868 47.131 -18.502 151.707 full: -166.493 106.426 14.842 44.615 -21.074 151.651 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 843.6890485 center of mass at/Å : -5.1146148 3.0053454 4.8247099 moments of inertia/u·Å² : 0.8390841E+04 0.1234805E+05 0.1786552E+05 rotational constants/cm⁻¹ : 0.2009052E-02 0.1365206E-02 0.9435846E-03 * 89 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9827945 2 42 Mo 3 7 N 1.9276757 3 7 N 4 6 C 1.4443698 4 6 C 5 6 C 1.5261993 5 6 C 6 7 N 1.4770391 6 7 N 7 6 C 1.4691036 1 7 N 8 6 C 1.4411735 7 6 C 8 6 C 1.5317328 6 7 N 9 6 C 1.4750546 9 6 C 10 6 C 1.5264046 2 42 Mo 11 7 N 1.9667867 10 6 C 11 7 N 1.4374983 8 6 C 12 1 H 1.1027190 8 6 C 13 1 H 1.1019675 7 6 C 14 1 H 1.0923503 7 6 C 15 1 H 1.0971679 10 6 C 16 1 H 1.0951887 10 6 C 17 1 H 1.1037802 9 6 C 18 1 H 1.0920772 9 6 C 19 1 H 1.0950996 4 6 C 20 1 H 1.1029342 4 6 C 21 1 H 1.1000798 5 6 C 22 1 H 1.0909513 5 6 C 23 1 H 1.0961384 25 6 C 26 8 O 1.2241828 27 6 C 28 6 C 1.3982903 28 6 C 29 6 C 1.3817463 29 6 C 30 8 O 1.3476810 29 6 C 31 6 C 1.4222786 31 6 C 32 6 C 1.4302594 2 42 Mo 33 8 O 2.0516175 (max) 32 6 C 33 8 O 1.2695612 1 7 N 34 6 C 1.4352579 31 6 C 35 6 C 1.4092928 27 6 C 36 6 C 1.4147881 35 6 C 36 6 C 1.3796265 36 6 C 37 8 O 1.3565457 41 6 C 42 6 C 1.4080643 42 6 C 43 6 C 1.3740319 43 6 C 44 8 O 1.3609464 43 6 C 45 6 C 1.4203358 45 6 C 46 6 C 1.4323996 2 42 Mo 47 8 O 2.0447920 46 6 C 47 8 O 1.2615653 11 7 N 48 6 C 1.4323575 46 6 C 48 6 C 1.4975074 45 6 C 49 6 C 1.4065782 41 6 C 50 6 C 1.4215024 49 6 C 50 6 C 1.3785154 50 6 C 51 8 O 1.3461384 53 6 C 54 8 O 1.2268252 55 6 C 56 6 C 1.4011864 56 6 C 57 6 C 1.3793474 57 6 C 58 8 O 1.3468260 57 6 C 59 6 C 1.4211951 3 7 N 62 6 C 1.4369182 59 6 C 63 6 C 1.4002476 55 6 C 64 6 C 1.4131334 63 6 C 64 6 C 1.3844895 64 6 C 65 8 O 1.3561509 24 6 C 66 1 H 1.0871838 24 6 C 67 1 H 1.0875785 24 6 C 68 1 H 1.0869103 28 6 C 69 1 H 1.0795855 30 8 O 70 1 H 0.9827848 34 6 C 71 1 H 1.1042677 34 6 C 72 1 H 1.1036403 35 6 C 73 1 H 1.0798232 37 8 O 74 1 H 0.9679348 38 6 C 75 1 H 1.0906886 38 6 C 76 1 H 1.0856565 38 6 C 77 1 H 1.0876881 42 6 C 78 1 H 1.0793043 44 8 O 79 1 H 0.9676671 48 6 C 80 1 H 1.1029014 48 6 C 81 1 H 1.1021807 49 6 C 82 1 H 1.0786274 51 8 O 83 1 H 0.9927344 52 6 C 84 1 H 1.0922764 52 6 C 85 1 H 1.0870622 52 6 C 86 1 H 1.0890330 56 6 C 87 1 H 1.0795274 58 8 O 88 1 H 0.9929674 62 6 C 89 1 H 1.0924071 62 6 C 90 1 H 1.1046060 63 6 C 91 1 H 1.0771781 65 8 O 92 1 H 0.9646442 (min) 2 42 Mo 93 7 N 1.8953833 93 7 N 94 7 N 1.1217929 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0923812 1.1046060 1.0771781 6 C 6 C 24 1.4232981 1.5317328 1.3740319 6 C 7 N 9 1.4498636 1.4770391 1.4323575 7 N 7 N 1 1.1217929 1.1217929 1.1217929 1 H 8 O 6 0.9781221 0.9929674 0.9646442 6 C 8 O 10 1.3096423 1.3609464 1.2241828 7 N 42 Mo 4 1.9431601 1.9827945 1.8953833 8 O 42 Mo 2 2.0482048 2.0516175 2.0447920 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : -16.91 9.83 19.34 21.77 24.13 28.17 eigval : 31.62 43.33 50.01 52.91 57.40 61.70 eigval : 63.92 65.33 78.57 89.97 95.60 96.85 eigval : 109.18 112.03 119.21 127.44 134.40 140.30 eigval : 151.06 152.99 156.48 165.69 169.53 181.23 eigval : 182.34 184.54 191.92 196.75 199.84 205.44 eigval : 213.87 222.29 226.82 234.62 242.32 248.81 eigval : 251.18 254.94 271.86 282.43 291.32 303.88 eigval : 310.98 324.09 329.98 331.18 334.82 339.68 eigval : 359.07 364.31 366.17 370.10 371.66 372.60 eigval : 374.74 378.30 389.24 392.16 394.79 395.90 eigval : 399.60 402.99 414.59 419.85 429.52 435.94 eigval : 444.39 445.79 451.86 454.40 456.70 462.48 eigval : 465.31 475.71 479.69 480.27 486.13 490.48 eigval : 493.56 497.21 500.72 516.90 529.77 544.08 eigval : 549.78 551.79 569.49 581.80 583.32 596.86 eigval : 616.83 621.73 627.74 635.10 637.74 638.53 eigval : 645.32 651.88 654.78 670.16 675.27 676.84 eigval : 695.18 711.47 712.94 755.35 767.29 772.94 eigval : 778.33 780.56 797.35 816.77 826.16 831.91 eigval : 841.92 850.15 851.61 855.58 867.72 871.17 eigval : 871.74 890.08 904.90 911.57 918.74 951.50 eigval : 959.64 973.09 977.63 982.57 986.67 987.21 eigval : 989.14 993.08 996.01 1004.67 1008.41 1038.64 eigval : 1045.91 1051.31 1053.24 1061.91 1071.68 1078.87 eigval : 1090.93 1100.94 1110.53 1114.38 1116.44 1123.10 eigval : 1125.42 1133.36 1134.19 1135.29 1141.84 1153.40 eigval : 1156.50 1165.16 1173.27 1181.06 1183.96 1185.24 eigval : 1189.15 1191.74 1199.89 1203.00 1206.35 1213.57 eigval : 1219.75 1224.54 1230.91 1233.95 1237.63 1242.14 eigval : 1243.99 1247.14 1258.41 1260.42 1268.84 1283.33 eigval : 1284.66 1287.92 1301.05 1307.29 1318.28 1326.61 eigval : 1328.24 1330.56 1341.95 1342.46 1343.22 1355.03 eigval : 1356.30 1360.39 1362.51 1365.41 1365.85 1383.92 eigval : 1399.45 1407.34 1421.08 1421.44 1427.24 1437.09 eigval : 1440.48 1442.33 1445.20 1446.43 1448.30 1452.58 eigval : 1454.73 1457.12 1460.57 1462.39 1462.59 1465.53 eigval : 1476.42 1477.86 1479.31 1494.62 1503.69 1513.40 eigval : 1514.64 1538.14 1543.98 1558.89 1571.46 1591.01 eigval : 1623.65 1642.00 2169.57 2788.18 2806.65 2811.31 eigval : 2813.20 2813.61 2820.30 2826.16 2848.72 2854.04 eigval : 2871.18 2913.39 2923.83 2931.24 2935.63 2948.20 eigval : 2949.86 2952.41 2972.06 2972.75 2980.82 2990.95 eigval : 2997.87 3028.33 3031.18 3033.19 3039.60 3040.37 eigval : 3045.94 3046.18 3086.61 3095.04 3101.40 3104.99 eigval : 3107.82 3124.41 3157.50 3467.62 3476.39 3510.30 reduced masses (amu) 1: 23.21 2: 16.37 3: 16.58 4: 23.85 5: 13.82 6: 19.07 7: 14.52 8: 14.31 9: 11.39 10: 13.88 11: 14.32 12: 13.76 13: 13.22 14: 14.56 15: 14.95 16: 17.34 17: 15.70 18: 13.43 19: 14.81 20: 11.42 21: 13.15 22: 13.29 23: 13.18 24: 13.48 25: 15.91 26: 11.85 27: 12.38 28: 13.54 29: 16.59 30: 18.80 31: 12.08 32: 13.23 33: 12.50 34: 12.44 35: 11.93 36: 18.80 37: 20.26 38: 5.64 39: 10.16 40: 13.71 41: 17.25 42: 11.33 43: 3.35 44: 11.46 45: 19.65 46: 15.09 47: 16.15 48: 17.45 49: 16.22 50: 6.86 51: 16.88 52: 19.51 53: 14.80 54: 17.73 55: 9.73 56: 13.63 57: 14.52 58: 14.70 59: 16.36 60: 13.28 61: 13.07 62: 12.69 63: 16.43 64: 10.84 65: 12.95 66: 12.61 67: 10.87 68: 12.91 69: 11.22 70: 10.62 71: 10.36 72: 10.91 73: 11.48 74: 17.27 75: 12.33 76: 8.86 77: 17.29 78: 5.07 79: 14.09 80: 8.20 81: 19.44 82: 16.40 83: 17.11 84: 13.88 85: 13.51 86: 13.28 87: 10.75 88: 16.97 89: 15.17 90: 13.88 91: 18.05 92: 11.55 93: 12.35 94: 15.68 95: 15.51 96: 10.21 97: 10.12 98: 10.17 99: 11.20 100: 10.08 101: 11.33 102: 11.92 103: 11.40 104: 11.18 105: 10.89 106: 11.21 107: 10.77 108: 8.91 109: 10.54 110: 5.02 111: 11.12 112: 11.19 113: 11.14 114: 11.03 115: 11.65 116: 11.46 117: 11.51 118: 2.25 119: 10.99 120: 11.98 121: 6.26 122: 9.41 123: 6.12 124: 3.89 125: 4.03 126: 7.94 127: 7.94 128: 3.46 129: 11.09 130: 10.89 131: 4.62 132: 5.37 133: 3.82 134: 3.43 135: 7.05 136: 6.79 137: 7.68 138: 11.18 139: 8.13 140: 8.34 141: 9.82 142: 7.13 143: 6.71 144: 7.11 145: 5.78 146: 8.10 147: 6.90 148: 8.53 149: 8.54 150: 6.62 151: 7.49 152: 8.46 153: 7.56 154: 8.18 155: 8.09 156: 9.27 157: 8.30 158: 9.00 159: 8.20 160: 4.73 161: 7.41 162: 8.46 163: 2.64 164: 4.64 165: 5.76 166: 5.89 167: 4.51 168: 6.37 169: 9.08 170: 5.18 171: 6.98 172: 4.94 173: 6.36 174: 6.82 175: 6.52 176: 8.34 177: 6.26 178: 5.97 179: 8.10 180: 5.38 181: 8.25 182: 7.30 183: 6.07 184: 6.42 185: 6.80 186: 6.33 187: 6.33 188: 7.15 189: 4.64 190: 4.69 191: 8.12 192: 8.14 193: 9.83 194: 7.33 195: 7.97 196: 8.34 197: 7.06 198: 4.70 199: 4.36 200: 6.17 201: 4.83 202: 8.19 203: 7.70 204: 11.47 205: 9.21 206: 6.08 207: 10.78 208: 3.99 209: 3.79 210: 10.82 211: 8.69 212: 6.67 213: 7.08 214: 3.12 215: 5.34 216: 5.37 217: 3.08 218: 6.06 219: 7.02 220: 9.54 221: 1.71 222: 6.65 223: 6.51 224: 2.87 225: 6.86 226: 2.54 227: 3.08 228: 4.34 229: 2.65 230: 2.83 231: 1.95 232: 1.88 233: 11.14 234: 11.44 235: 11.50 236: 11.79 237: 11.75 238: 12.43 239: 12.14 240: 11.68 241: 12.92 242: 13.09 243: 14.00 244: 1.93 245: 1.70 246: 1.86 247: 1.84 248: 1.96 249: 1.89 250: 1.47 251: 1.44 252: 1.45 253: 1.51 254: 1.75 255: 1.75 256: 1.71 257: 1.70 258: 1.90 259: 1.91 260: 1.73 261: 1.73 262: 1.72 263: 1.77 264: 1.73 265: 1.73 266: 1.70 267: 1.92 268: 1.74 269: 1.28 270: 1.50 271: 1.98 272: 1.92 273: 1.81 274: 1.82 275: 1.82 276: 1.82 277: 1.82 278: 1.81 279: 1.87 280: 1.86 281: 1.86 282: 1.85 IR intensities (km·mol⁻¹) 1:111.80 2: 12.96 3: 3.10 4: 40.56 5: 22.86 6: 3.10 7:439.54 8: 5.91 9: 23.68 10: 24.75 11: 3.81 12: 65.25 13: 3.96 14: 5.90 15: 0.12 16: 6.29 17: 6.08 18: 28.37 19: 5.40 20:196.85 21: 12.14 22: 59.64 23: 14.56 24: 8.93 25: 2.67 26: 1.22 27: 15.17 28: 4.87 29: 41.25 30:270.23 31: 29.19 32: 6.04 33: 2.96 34: 83.03 35: 0.71 36: 16.76 37: 28.48 38: 11.75 39: 8.88 40: 49.37 41: 2.48 42: 53.86 43: 53.56 44: 28.05 45: 92.30 46: 37.00 47:134.79 48: 32.34 49: 46.62 50: 83.38 51: 26.26 52: 60.21 53: 46.80 54: 49.72 55:171.33 56: 7.79 57:105.83 58: 20.41 59: 27.70 60: 31.63 61:133.08 62: 7.56 63: 15.95 64:110.30 65:211.55 66: 96.93 67: 26.84 68: 13.44 69: 25.86 70: 4.41 71:297.38 72: 25.68 73:153.36 74: 10.07 75:181.77 76:177.50 77: 41.62 78: 92.14 79:132.48 80: 92.79 81:126.88 82: 28.20 83: 14.95 84: 11.39 85: 34.66 86: 45.54 87: 52.54 88: 71.29 89: 71.30 90: 16.80 91: 15.88 92: 16.62 93: 35.50 94: 57.55 95: 22.59 96: 92.31 97: 10.18 98: 84.76 99: 22.78 100: 6.76 101: 5.59 102: 81.87 103: 54.49 104: 12.47 105: 23.77 106: 8.00 107: 1.56 108: 7.47 109: 39.11 110:413.99 111: 91.52 112:149.62 113: 9.74 114:103.18 115: 30.85 116: 1.99 117: 26.52 118:787.34 119:473.58 120:111.73 121:583.31 122:198.31 123:193.06 124: 28.10 125: 85.88 126:192.94 127:178.21 128: 5.27 129: 59.07 130: 62.14 131: 61.41 132:149.84 133:112.83 134: 55.20 135:168.02 136: 14.48 137: 41.15 138: 18.70 139:228.27 140: 60.98 141: 96.28 142: 51.48 143:116.49 144:134.01 145: 28.23 146: 59.60 147:384.03 148:683.63 149:216.70 150: 13.44 151: 43.83 152: 72.87 153: 71.25 154: 27.78 155:535.74 156:168.59 157: 53.16 158: 33.62 159:630.45 160: 60.93 161:898.09 162:269.93 163:853.18 164: 55.50 165:****** 166:216.66 167:****** 168:****** 169:120.63 170: 43.74 171:363.30 172:358.40 173:157.26 174: 29.79 175:625.32 176:****** 177:233.77 178:133.28 179:****** 180: 69.36 181:190.29 182:250.05 183:288.75 184:454.16 185:151.18 186:292.87 187: 99.18 188:261.15 189: 44.48 190:399.15 191:****** 192:831.23 193: 24.13 194:261.51 195:508.86 196:593.44 197:996.73 198:334.10 199:210.95 200:198.75 201:195.70 202:646.82 203: 92.98 204:286.18 205: 13.20 206: 78.25 207:245.54 208:240.08 209:402.75 210:****** 211:345.45 212:265.01 213:138.05 214: 76.27 215: 51.85 216:418.57 217:126.99 218:105.74 219:239.44 220:146.68 221: 19.46 222:164.30 223:144.83 224:231.91 225:917.57 226:131.53 227:291.25 228:116.70 229:143.85 230:208.03 231: 4.29 232: 14.56 233: 81.84 234:444.16 235: 51.15 236:****** 237:****** 238:454.76 239:****** 240:****** 241:****** 242:****** 243:****** 244: 22.62 245:307.21 246: 9.64 247:762.28 248: 61.93 249:662.12 250: 46.82 251:275.46 252:152.51 253:108.96 254:170.53 255:170.64 256:247.25 257:581.30 258:****** 259:358.84 260:****** 261:253.45 262:305.12 263:470.55 264:420.49 265: 32.82 266:****** 267:721.10 268:****** 269:****** 270:****** 271:315.37 272:481.28 273: 13.86 274:296.02 275: 93.05 276: 6.32 277:113.73 278: 14.55 279:746.60 280: 32.93 281: 94.83 282:336.30 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 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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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 16.906668449237426 ................................................... : SETUP : :.................................................: : # frequencies 276 : : # 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 16.91 -2.07747 ( 1.29%) -1.37775 ( 98.71%) -1.38678 2 9.83 -2.39871 ( 0.15%) -1.53841 ( 99.85%) -1.53969 3 19.34 -1.99791 ( 2.19%) -1.33794 ( 97.81%) -1.35239 4 21.77 -1.92773 ( 3.47%) -1.30283 ( 96.53%) -1.32451 5 24.13 -1.86680 ( 5.15%) -1.27233 ( 94.85%) -1.30293 6 28.17 -1.77535 ( 9.15%) -1.22655 ( 90.85%) -1.27676 7 31.62 -1.70699 ( 13.78%) -1.19231 ( 86.22%) -1.26326 8 43.33 -1.52084 ( 36.05%) -1.09899 ( 63.95%) -1.25107 9 50.01 -1.43620 ( 50.02%) -1.05649 ( 49.98%) -1.24641 10 52.91 -1.40294 ( 55.64%) -1.03978 ( 44.36%) -1.24182 11 57.40 -1.35498 ( 63.46%) -1.01566 ( 36.54%) -1.23100 12 61.70 -1.31251 ( 69.86%) -0.99427 ( 30.14%) -1.21660 13 63.92 -1.29173 ( 72.75%) -0.98380 ( 27.25%) -1.20783 14 65.33 -1.27887 ( 74.45%) -0.97732 ( 25.55%) -1.20184 15 78.57 -1.17064 ( 85.91%) -0.92267 ( 14.09%) -1.13570 16 89.97 -1.09143 ( 91.29%) -0.88251 ( 8.71%) -1.07324 17 95.60 -1.05609 ( 93.04%) -0.86455 ( 6.96%) -1.04276 18 96.85 -1.04852 ( 93.37%) -0.86069 ( 6.63%) -1.03606 19 109.18 -0.97895 ( 95.79%) -0.82518 ( 4.21%) -0.97247 20 112.03 -0.96405 ( 96.18%) -0.81756 ( 3.82%) -0.95846 21 119.21 -0.92818 ( 97.00%) -0.79916 ( 3.00%) -0.92431 22 127.44 -0.88979 ( 97.69%) -0.77939 ( 2.31%) -0.88724 23 134.40 -0.85928 ( 98.12%) -0.76362 ( 1.88%) -0.85748 24 140.30 -0.83476 ( 98.41%) -0.75090 ( 1.59%) -0.83343 25 151.06 -0.79274 ( 98.81%) -0.72901 ( 1.19%) -0.79199 26 152.99 -0.78552 ( 98.87%) -0.72524 ( 1.13%) -0.78484 27 156.48 -0.77279 ( 98.97%) -0.71857 ( 1.03%) -0.77223 28 165.69 -0.74054 ( 99.18%) -0.70162 ( 0.82%) -0.74022 29 169.53 -0.72769 ( 99.25%) -0.69483 ( 0.75%) -0.72744 30 181.23 -0.69042 ( 99.42%) -0.67506 ( 0.58%) -0.69033 31 182.34 -0.68704 ( 99.44%) -0.67326 ( 0.56%) -0.68696 32 184.54 -0.68036 ( 99.46%) -0.66970 ( 0.54%) -0.68030 33 191.92 -0.65868 ( 99.54%) -0.65809 ( 0.46%) -0.65868 34 196.75 -0.64497 ( 99.58%) -0.65072 ( 0.42%) -0.64499 35 199.84 -0.63641 ( 99.61%) -0.64610 ( 0.39%) -0.63645 36 205.44 -0.62129 ( 99.65%) -0.63792 ( 0.35%) -0.62135 37 213.87 -0.59939 ( 99.70%) -0.62600 ( 0.30%) -0.59947 38 222.29 -0.57851 ( 99.74%) -0.61456 ( 0.26%) -0.57860 39 226.82 -0.56767 ( 99.76%) -0.60859 ( 0.24%) -0.56776 40 234.62 -0.54959 ( 99.79%) -0.59858 ( 0.21%) -0.54969 41 242.32 -0.53243 ( 99.82%) -0.58901 ( 0.18%) -0.53253 42 248.81 -0.51848 ( 99.84%) -0.58118 ( 0.16%) -0.51858 43 251.18 -0.51349 ( 99.84%) -0.57836 ( 0.16%) -0.51359 44 254.94 -0.50570 ( 99.85%) -0.57396 ( 0.15%) -0.50580 45 271.86 -0.47237 ( 99.89%) -0.55493 ( 0.11%) -0.47246 46 282.43 -0.45286 ( 99.90%) -0.54363 ( 0.10%) -0.45295 47 291.32 -0.43718 ( 99.91%) -0.53446 ( 0.09%) -0.43726 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.484E+24 31733.689 192.288 196.679 ROT 0.104E+09 888.752 2.981 39.664 INT 0.503E+32 32622.442 195.269 236.343 TR 0.237E+29 1481.254 4.968 46.054 TOT 34103.6955 200.2373 282.3969 1181.5485 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.543477E-01 0.754653E+00 0.134176E+00 0.620477E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.996430424986 Eh :: ::.................................................:: :: total energy -165.616907545742 Eh :: :: zero point energy 0.700305287093 Eh :: :: G(RRHO) w/o ZPVE -0.079828166337 Eh :: :: G(RRHO) contrib. 0.620477120756 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.616907545742 Eh | | TOTAL ENTHALPY -164.862254560517 Eh | | TOTAL FREE ENERGY -164.996430424986 Eh | | GRADIENT NORM 0.000470664356 Eh/α | | HOMO-LUMO GAP 0.170551489033 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:27:33.267 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 23.521 sec * cpu-time: 0 d, 0 h, 4 min, 33.601 sec * ratio c/w: 11.632 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.198 sec * cpu-time: 0 d, 0 h, 0 min, 2.360 sec * ratio c/w: 11.924 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 5.097 sec * cpu-time: 0 d, 0 h, 1 min, 1.138 sec * ratio c/w: 11.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 17.888 sec * cpu-time: 0 d, 0 h, 3 min, 27.532 sec * ratio c/w: 11.602 speedup