----------------------------------------------------------- | ===================== | | 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 12:28:32.701 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node313 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 266 : : # atomic orbitals 265 : : # shells 151 : : # 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 -166.1874657 -0.166187E+03 0.604E+00 0.13 0.0 T 2 -164.2719807 0.191549E+01 0.780E+00 0.27 1.0 T 3 -167.1578429 -0.288586E+01 0.316E+00 0.17 1.0 T 4 -167.3607287 -0.202886E+00 0.199E+00 0.98 1.0 T 5 -167.3751607 -0.144320E-01 0.142E+00 0.10 1.0 T 6 -167.5078321 -0.132671E+00 0.100E+00 0.35 1.0 T 7 -167.5138423 -0.601024E-02 0.333E-01 0.29 1.0 T 8 -167.5171739 -0.333160E-02 0.190E-01 0.28 1.0 T 9 -167.5169950 0.178917E-03 0.173E-01 0.32 1.0 T 10 -167.5178510 -0.855988E-03 0.728E-02 0.28 1.0 T 11 -167.5179053 -0.542601E-04 0.600E-02 0.29 1.0 T 12 -167.5180191 -0.113822E-03 0.230E-02 0.28 1.0 T 13 -167.5180345 -0.153892E-04 0.116E-02 0.29 1.0 T 14 -167.5180371 -0.260601E-05 0.809E-03 0.29 1.3 T 15 -167.5180376 -0.533345E-06 0.411E-03 0.29 2.5 T 16 -167.5180378 -0.194713E-06 0.257E-03 0.29 4.0 T 17 -167.5180379 -0.113876E-06 0.164E-03 0.29 6.3 T 18 -167.5180380 -0.107530E-06 0.719E-04 0.29 14.3 T 19 -167.5180380 -0.421988E-08 0.578E-04 0.29 17.7 T *** convergence criteria satisfied after 19 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7666277 -20.8610 ... ... ... ... 140 2.0000 -0.4081951 -11.1076 141 2.0000 -0.4069895 -11.0747 142 2.0000 -0.4042832 -11.0011 143 2.0000 -0.3879886 -10.5577 144 2.0000 -0.3708538 -10.0914 145 2.0000 -0.3686660 -10.0319 146 0.9961 -0.3482487 -9.4763 (HOMO) 147 0.0039 -0.3377198 -9.1898 (LUMO) 148 0.0000 -0.3327568 -9.0548 149 0.0000 -0.3317196 -9.0266 150 -0.3030701 -8.2470 151 -0.2862218 -7.7885 ... ... ... 265 1.4631359 39.8140 ------------------------------------------------------------- HL-Gap 0.0105288 Eh 0.2865 eV Fermi-level -0.3506999 Eh -9.5430 eV SCC (total) 0 d, 0 h, 0 min, 0.671 sec SCC setup ... 0 min, 0.003 sec ( 0.471%) Dispersion ... 0 min, 0.003 sec ( 0.495%) classical contributions ... 0 min, 0.000 sec ( 0.031%) integral evaluation ... 0 min, 0.044 sec ( 6.594%) iterations ... 0 min, 0.575 sec ( 85.684%) molecular gradient ... 0 min, 0.044 sec ( 6.500%) printout ... 0 min, 0.001 sec ( 0.218%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.733166534383 Eh :: :: total w/o Gsasa/hb -165.692322493955 Eh :: :: gradient norm 0.099672802829 Eh/a0 :: :: HOMO-LUMO gap 0.286504258210 eV :: ::.................................................:: :: SCC energy -167.518038039654 Eh :: :: -> isotropic ES 0.387006554664 Eh :: :: -> anisotropic ES -0.002814130179 Eh :: :: -> anisotropic XC 0.051641834980 Eh :: :: -> dispersion -0.141834649927 Eh :: :: -> Gsolv -0.103445870593 Eh :: :: -> Gelec -0.062601830165 Eh :: :: -> Gsasa -0.045367920300 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.779409510439 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999868 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 285 : : ANC micro-cycles 20 : : degrees of freedom 279 : :.................................................: : 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 1.0021996632659839E-002 Lowest eigenvalues of input Hessian 0.010000 0.010010 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010113 0.010185 0.010280 0.010475 0.010543 0.010686 0.010833 0.010902 0.010984 0.011215 Highest eigenvalues 2.037331 2.087961 2.088525 2.102215 2.108439 2.116774 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.5180381 -0.167518E+03 0.195E-04 0.29 0.0 T 2 -167.5180381 0.529340E-08 0.299E-04 0.29 34.3 T 3 -167.5180381 -0.713058E-08 0.102E-04 0.29 100.3 T SCC iter. ... 0 min, 0.038 sec gradient ... 0 min, 0.043 sec * total energy : -165.7331666 Eh change -0.1908091E-07 Eh gradient norm : 0.0996841 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3980438 α lambda -0.2072684E-01 maximum displ.: 0.1164782 α in ANC's #73, #60, #25, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.5979282 -0.167598E+03 0.236E-01 0.25 0.0 T 2 -167.5931859 0.474238E-02 0.508E-01 0.26 1.0 T 3 -167.5997427 -0.655683E-02 0.107E-01 0.26 1.0 T 4 -167.5996956 0.470798E-04 0.794E-02 0.26 1.0 T 5 -167.5998903 -0.194704E-03 0.434E-02 0.26 1.0 T 6 -167.5999117 -0.213730E-04 0.150E-02 0.26 1.0 T 7 -167.5999131 -0.141868E-05 0.839E-03 0.26 1.2 T 8 -167.5999139 -0.766113E-06 0.519E-03 0.26 2.0 T 9 -167.5999138 0.315652E-07 0.272E-03 0.26 3.8 T 10 -167.5999140 -0.194272E-06 0.117E-03 0.26 8.8 T 11 -167.5999141 -0.370777E-07 0.618E-04 0.26 16.6 T 12 -167.5999141 0.432689E-08 0.396E-04 0.26 25.9 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.043 sec * total energy : -165.7491419 Eh change -0.1597530E-01 Eh gradient norm : 0.0506314 Eh/α predicted -0.1201665E-01 ( -24.78%) displ. norm : 0.5279943 α lambda -0.1479284E-01 maximum displ.: 0.2044126 α in ANC's #73, #47, #70, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.6634232 -0.167663E+03 0.318E-01 0.22 0.0 T 2 -167.6560101 0.741315E-02 0.641E-01 0.15 1.0 T 3 -167.6671409 -0.111308E-01 0.122E-01 0.22 1.0 T 4 -167.6671976 -0.567696E-04 0.769E-02 0.21 1.0 T 5 -167.6672367 -0.390528E-04 0.593E-02 0.23 1.0 T 6 -167.6673052 -0.684486E-04 0.320E-02 0.20 1.0 T 7 -167.6674087 -0.103524E-03 0.130E-02 0.22 1.0 T 8 -167.6674157 -0.704288E-05 0.623E-03 0.21 1.6 T 9 -167.6674157 0.515090E-07 0.311E-03 0.21 3.3 T 10 -167.6674160 -0.331250E-06 0.197E-03 0.21 5.2 T 11 -167.6674161 -0.126625E-06 0.109E-03 0.21 9.4 T 12 -167.6674162 -0.304800E-07 0.692E-04 0.21 14.8 T 13 -167.6674162 -0.267816E-07 0.243E-04 0.21 42.2 T SCC iter. ... 0 min, 0.154 sec gradient ... 0 min, 0.044 sec * total energy : -165.7578681 Eh change -0.8726268E-02 Eh gradient norm : 0.0226584 Eh/α predicted -0.9458387E-02 ( 8.39%) displ. norm : 0.3520662 α lambda -0.2881260E-02 maximum displ.: 0.1098132 α in ANC's #25, #20, #19, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.6705982 -0.167671E+03 0.228E-01 0.17 0.0 T 2 -167.6653109 0.528729E-02 0.420E-01 0.29 1.0 T 3 -167.6720232 -0.671225E-02 0.734E-02 0.19 1.0 T 4 -167.6718260 0.197187E-03 0.783E-02 0.20 1.0 T 5 -167.6720926 -0.266614E-03 0.284E-02 0.19 1.0 T 6 -167.6721086 -0.160348E-04 0.133E-02 0.20 1.0 T 7 -167.6721187 -0.100499E-04 0.720E-03 0.20 1.4 T 8 -167.6721193 -0.635766E-06 0.525E-03 0.20 2.0 T 9 -167.6721211 -0.181731E-05 0.202E-03 0.20 5.1 T 10 -167.6721212 -0.842138E-07 0.948E-04 0.20 10.8 T 11 -167.6721213 -0.582748E-07 0.414E-04 0.20 24.8 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.043 sec * total energy : -165.7596311 Eh change -0.1762970E-02 Eh gradient norm : 0.0249787 Eh/α predicted -0.1619237E-02 ( -8.15%) displ. norm : 0.4499960 α lambda -0.2928186E-02 maximum displ.: 0.1651615 α in ANC's #20, #19, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.6718951 -0.167672E+03 0.126E-01 0.15 0.0 T 2 -167.6671387 0.475637E-02 0.239E-01 0.27 1.0 T 3 -167.6728727 -0.573395E-02 0.569E-02 0.18 1.0 T 4 -167.6728616 0.110883E-04 0.479E-02 0.19 1.0 T 5 -167.6728752 -0.135882E-04 0.427E-02 0.18 1.0 T 6 -167.6729115 -0.363087E-04 0.151E-02 0.19 1.0 T 7 -167.6729226 -0.111237E-04 0.621E-03 0.18 1.7 T 8 -167.6729233 -0.713466E-06 0.293E-03 0.18 3.5 T 9 -167.6729234 -0.532396E-07 0.193E-03 0.18 5.3 T 10 -167.6729237 -0.374110E-06 0.554E-04 0.18 18.5 T 11 -167.6729237 0.149356E-09 0.474E-04 0.18 21.6 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.044 sec * total energy : -165.7610831 Eh change -0.1452002E-02 Eh gradient norm : 0.0123975 Eh/α predicted -0.1760572E-02 ( 21.25%) displ. norm : 0.2973241 α lambda -0.1083534E-02 maximum displ.: 0.1347445 α in ANC's #16, #20, #19, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.6736729 -0.167674E+03 0.133E-01 0.16 0.0 T 2 -167.6702323 0.344057E-02 0.242E-01 0.26 1.0 T 3 -167.6742251 -0.399274E-02 0.617E-02 0.18 1.0 T 4 -167.6742791 -0.540481E-04 0.644E-02 0.18 1.0 T 5 -167.6743101 -0.309315E-04 0.233E-02 0.18 1.0 T 6 -167.6743689 -0.588615E-04 0.116E-02 0.19 1.0 T 7 -167.6743791 -0.101366E-04 0.498E-03 0.19 2.1 T 8 -167.6743800 -0.902801E-06 0.239E-03 0.19 4.3 T 9 -167.6743802 -0.237621E-06 0.106E-03 0.19 9.7 T 10 -167.6743802 -0.293257E-07 0.477E-04 0.19 21.5 T 11 -167.6743802 -0.643624E-08 0.183E-04 0.19 55.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.043 sec * total energy : -165.7618604 Eh change -0.7773531E-03 Eh gradient norm : 0.0094472 Eh/α predicted -0.5896715E-03 ( -24.14%) displ. norm : 0.4258113 α lambda -0.1042613E-02 maximum displ.: 0.2249482 α in ANC's #16, #20, #8, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.6816369 -0.167682E+03 0.959E-02 0.17 0.0 T 2 -167.6805850 0.105194E-02 0.140E-01 0.23 1.0 T 3 -167.6817112 -0.112622E-02 0.571E-02 0.18 1.0 T 4 -167.6818094 -0.981536E-04 0.477E-02 0.19 1.0 T 5 -167.6818143 -0.489970E-05 0.191E-02 0.18 1.0 T 6 -167.6818509 -0.366138E-04 0.672E-03 0.19 1.5 T 7 -167.6818547 -0.381009E-05 0.418E-03 0.19 2.5 T 8 -167.6818552 -0.477916E-06 0.162E-03 0.19 6.3 T 9 -167.6818552 -0.611878E-07 0.949E-04 0.19 10.8 T 10 -167.6818553 -0.353344E-07 0.466E-04 0.19 22.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.044 sec * total energy : -165.7624638 Eh change -0.6033245E-03 Eh gradient norm : 0.0079040 Eh/α predicted -0.6158337E-03 ( 2.07%) displ. norm : 0.4120919 α lambda -0.7999819E-03 maximum displ.: 0.2255352 α in ANC's #16, #8, #25, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.6792013 -0.167679E+03 0.203E-01 0.15 0.0 T 2 -167.6726438 0.655750E-02 0.342E-01 0.29 1.0 T 3 -167.6803292 -0.768538E-02 0.101E-01 0.17 1.0 T 4 -167.6802018 0.127381E-03 0.103E-01 0.18 1.0 T 5 -167.6804817 -0.279934E-03 0.393E-02 0.18 1.0 T 6 -167.6806725 -0.190755E-03 0.184E-02 0.18 1.0 T 7 -167.6807084 -0.358946E-04 0.800E-03 0.19 1.3 T 8 -167.6807107 -0.232532E-05 0.369E-03 0.18 2.8 T 9 -167.6807104 0.269584E-06 0.262E-03 0.18 3.9 T 10 -167.6807109 -0.418013E-06 0.945E-04 0.18 10.9 T 11 -167.6807109 -0.478778E-07 0.605E-04 0.18 16.9 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.043 sec * total energy : -165.7624819 Eh change -0.1809633E-04 Eh gradient norm : 0.0221655 Eh/α predicted -0.4679189E-03 (2485.71%) displ. norm : 0.1509094 α lambda -0.1029965E-02 maximum displ.: 0.0968379 α in ANC's #25, #16, #5, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.6826773 -0.167683E+03 0.144E-01 0.21 0.0 T 2 -167.6812796 0.139764E-02 0.252E-01 0.15 1.0 T 3 -167.6828835 -0.160392E-02 0.557E-02 0.20 1.0 T 4 -167.6828119 0.716355E-04 0.591E-02 0.18 1.0 T 5 -167.6829935 -0.181630E-03 0.159E-02 0.20 1.0 T 6 -167.6830102 -0.166841E-04 0.854E-03 0.19 1.2 T 7 -167.6830151 -0.488199E-05 0.372E-03 0.19 2.8 T 8 -167.6830142 0.883629E-06 0.367E-03 0.19 2.8 T 9 -167.6830155 -0.130796E-05 0.218E-03 0.19 4.7 T 10 -167.6830160 -0.443183E-06 0.476E-04 0.19 21.5 T 11 -167.6830160 -0.306355E-08 0.300E-04 0.19 34.2 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.043 sec * total energy : -165.7629457 Eh change -0.4638583E-03 Eh gradient norm : 0.0106658 Eh/α predicted -0.5267145E-03 ( 13.55%) displ. norm : 0.1162540 α lambda -0.3691099E-03 maximum displ.: 0.0465423 α in ANC's #16, #5, #9, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.6825153 -0.167683E+03 0.446E-02 0.19 0.0 T 2 -167.6824285 0.867911E-04 0.534E-02 0.20 1.0 T 3 -167.6825338 -0.105270E-03 0.260E-02 0.19 1.0 T 4 -167.6825457 -0.119353E-04 0.174E-02 0.19 1.0 T 5 -167.6825258 0.199523E-04 0.190E-02 0.18 1.0 T 6 -167.6825592 -0.333790E-04 0.365E-03 0.19 2.8 T 7 -167.6825596 -0.443825E-06 0.147E-03 0.19 7.0 T 8 -167.6825596 -0.258613E-07 0.725E-04 0.19 14.2 T 9 -167.6825596 0.357697E-07 0.751E-04 0.19 13.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.043 sec * total energy : -165.7631493 Eh change -0.2036046E-03 Eh gradient norm : 0.0053483 Eh/α predicted -0.1870507E-03 ( -8.13%) displ. norm : 0.2641168 α lambda -0.3205897E-03 maximum displ.: 0.1323775 α in ANC's #16, #5, #8, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.6817473 -0.167682E+03 0.517E-02 0.18 0.0 T 2 -167.6815591 0.188189E-03 0.601E-02 0.20 1.0 T 3 -167.6817078 -0.148635E-03 0.427E-02 0.18 1.0 T 4 -167.6817681 -0.602752E-04 0.209E-02 0.19 1.0 T 5 -167.6817845 -0.164858E-04 0.110E-02 0.19 1.0 T 6 -167.6817922 -0.761157E-05 0.359E-03 0.19 2.9 T 7 -167.6817932 -0.106609E-05 0.216E-03 0.19 4.7 T 8 -167.6817932 0.317345E-07 0.168E-03 0.19 6.1 T 9 -167.6817934 -0.238164E-06 0.619E-04 0.19 16.6 T 10 -167.6817935 -0.280961E-07 0.301E-04 0.19 34.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.044 sec * total energy : -165.7634135 Eh change -0.2642088E-03 Eh gradient norm : 0.0045578 Eh/α predicted -0.1714772E-03 ( -35.10%) displ. norm : 0.4842038 α lambda -0.4629214E-03 maximum displ.: 0.2174171 α in ANC's #16, #5, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.6784826 -0.167678E+03 0.943E-02 0.18 0.0 T 2 -167.6778389 0.643695E-03 0.112E-01 0.22 1.0 T 3 -167.6783772 -0.538217E-03 0.737E-02 0.18 1.0 T 4 -167.6785728 -0.195611E-03 0.421E-02 0.20 1.0 T 5 -167.6785892 -0.164372E-04 0.207E-02 0.19 1.0 T 6 -167.6786279 -0.387277E-04 0.739E-03 0.19 1.4 T 7 -167.6786321 -0.421230E-05 0.550E-03 0.19 1.9 T 8 -167.6786339 -0.174272E-05 0.288E-03 0.19 3.6 T 9 -167.6786344 -0.491764E-06 0.103E-03 0.19 10.0 T 10 -167.6786344 0.237409E-08 0.538E-04 0.19 19.1 T 11 -167.6786344 -0.195757E-07 0.269E-04 0.19 38.1 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.043 sec * total energy : -165.7637160 Eh change -0.3025061E-03 Eh gradient norm : 0.0091683 Eh/α predicted -0.2857318E-03 ( -5.55%) displ. norm : 0.2702070 α lambda -0.2098324E-03 maximum displ.: 0.1215219 α in ANC's #5, #9, #8, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.6788654 -0.167679E+03 0.496E-02 0.19 0.0 T 2 -167.6787417 0.123703E-03 0.583E-02 0.21 1.0 T 3 -167.6788309 -0.892284E-04 0.304E-02 0.19 1.0 T 4 -167.6788135 0.174391E-04 0.330E-02 0.20 1.0 T 5 -167.6788864 -0.729838E-04 0.739E-03 0.19 1.4 T 6 -167.6788903 -0.387494E-05 0.302E-03 0.19 3.4 T 7 -167.6788910 -0.681789E-06 0.151E-03 0.19 6.8 T 8 -167.6788912 -0.163475E-06 0.752E-04 0.19 13.7 T 9 -167.6788912 -0.447264E-07 0.383E-04 0.19 26.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.044 sec * total energy : -165.7638756 Eh change -0.1595105E-03 Eh gradient norm : 0.0081834 Eh/α predicted -0.1125793E-03 ( -29.42%) displ. norm : 0.3448961 α lambda -0.2591676E-03 maximum displ.: 0.1676853 α in ANC's #5, #9, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.6797541 -0.167680E+03 0.590E-02 0.19 0.0 T 2 -167.6795820 0.172084E-03 0.706E-02 0.21 1.0 T 3 -167.6797360 -0.154020E-03 0.393E-02 0.19 1.0 T 4 -167.6797367 -0.650155E-06 0.326E-02 0.20 1.0 T 5 -167.6797872 -0.505467E-04 0.948E-03 0.19 1.1 T 6 -167.6797915 -0.425615E-05 0.629E-03 0.20 1.6 T 7 -167.6797963 -0.483922E-05 0.348E-03 0.20 2.9 T 8 -167.6797973 -0.932994E-06 0.145E-03 0.19 7.1 T 9 -167.6797973 -0.558667E-07 0.778E-04 0.19 13.2 T 10 -167.6797973 -0.124007E-08 0.268E-04 0.19 38.3 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.043 sec * total energy : -165.7640715 Eh change -0.1959489E-03 Eh gradient norm : 0.0076581 Eh/α predicted -0.1449990E-03 ( -26.00%) displ. norm : 0.3637918 α lambda -0.3024928E-03 maximum displ.: 0.1783698 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.6824675 -0.167682E+03 0.932E-02 0.17 0.0 T 2 -167.6793426 0.312481E-02 0.179E-01 0.25 1.0 T 3 -167.6830207 -0.367804E-02 0.397E-02 0.19 1.0 T 4 -167.6830428 -0.220928E-04 0.324E-02 0.19 1.0 T 5 -167.6830514 -0.866950E-05 0.233E-02 0.19 1.0 T 6 -167.6830679 -0.164877E-04 0.922E-03 0.19 1.1 T 7 -167.6830739 -0.592789E-05 0.533E-03 0.19 1.9 T 8 -167.6830769 -0.302135E-05 0.209E-03 0.19 4.9 T 9 -167.6830772 -0.311489E-06 0.110E-03 0.19 9.3 T 10 -167.6830772 -0.348601E-07 0.507E-04 0.19 20.2 T 11 -167.6830772 -0.211221E-07 0.158E-04 0.19 64.9 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.044 sec * total energy : -165.7642659 Eh change -0.1943612E-03 Eh gradient norm : 0.0059610 Eh/α predicted -0.1712647E-03 ( -11.88%) displ. norm : 0.5174581 α lambda -0.3408286E-03 maximum displ.: 0.2648364 α in ANC's #5, #9, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.6812828 -0.167681E+03 0.102E-01 0.19 0.0 T 2 -167.6809302 0.352632E-03 0.181E-01 0.19 1.0 T 3 -167.6814812 -0.551043E-03 0.405E-02 0.19 1.0 T 4 -167.6813837 0.974588E-04 0.454E-02 0.20 1.0 T 5 -167.6814520 -0.682191E-04 0.223E-02 0.19 1.0 T 6 -167.6814748 -0.228122E-04 0.118E-02 0.20 1.0 T 7 -167.6814943 -0.195315E-04 0.425E-03 0.19 2.4 T 8 -167.6814950 -0.742313E-06 0.251E-03 0.19 4.1 T 9 -167.6814953 -0.247980E-06 0.963E-04 0.19 10.6 T 10 -167.6814953 -0.248235E-08 0.585E-04 0.19 17.5 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.043 sec * total energy : -165.7644376 Eh change -0.1717309E-03 Eh gradient norm : 0.0130765 Eh/α predicted -0.2160437E-03 ( 25.80%) displ. norm : 0.1761191 α lambda -0.2266066E-03 maximum displ.: 0.0761575 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.6836724 -0.167684E+03 0.511E-02 0.18 0.0 T 2 -167.6823135 0.135889E-02 0.115E-01 0.23 1.0 T 3 -167.6839387 -0.162523E-02 0.173E-02 0.19 1.0 T 4 -167.6839305 0.824633E-05 0.149E-02 0.19 1.0 T 5 -167.6839184 0.120731E-04 0.174E-02 0.19 1.0 T 6 -167.6839381 -0.196998E-04 0.599E-03 0.19 1.7 T 7 -167.6839422 -0.407591E-05 0.257E-03 0.19 4.0 T 8 -167.6839428 -0.636292E-06 0.119E-03 0.19 8.6 T 9 -167.6839429 -0.605876E-07 0.526E-04 0.19 19.5 T 10 -167.6839429 -0.166179E-07 0.280E-04 0.19 36.6 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.044 sec * total energy : -165.7646085 Eh change -0.1708935E-03 Eh gradient norm : 0.0065909 Eh/α predicted -0.1168205E-03 ( -31.64%) displ. norm : 0.4459979 α lambda -0.2922049E-03 maximum displ.: 0.2353770 α in ANC's #5, #7, #9, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.6812245 -0.167681E+03 0.120E-01 0.16 0.0 T 2 -167.6770800 0.414450E-02 0.204E-01 0.27 1.0 T 3 -167.6820393 -0.495929E-02 0.605E-02 0.18 1.0 T 4 -167.6820563 -0.169585E-04 0.436E-02 0.19 1.0 T 5 -167.6820717 -0.154527E-04 0.354E-02 0.19 1.0 T 6 -167.6821960 -0.124308E-03 0.118E-02 0.19 1.0 T 7 -167.6822100 -0.139846E-04 0.569E-03 0.19 1.8 T 8 -167.6822125 -0.252187E-05 0.289E-03 0.19 3.6 T 9 -167.6822130 -0.444328E-06 0.107E-03 0.19 9.6 T 10 -167.6822130 -0.366539E-07 0.767E-04 0.19 13.4 T 11 -167.6822130 -0.208877E-07 0.209E-04 0.19 49.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.043 sec * total energy : -165.7647640 Eh change -0.1555442E-03 Eh gradient norm : 0.0084427 Eh/α predicted -0.1751695E-03 ( 12.62%) displ. norm : 0.2945372 α lambda -0.2032929E-03 maximum displ.: 0.1522729 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.6833116 -0.167683E+03 0.413E-02 0.19 0.0 T 2 -167.6832154 0.961262E-04 0.422E-02 0.20 1.0 T 3 -167.6832166 -0.110906E-05 0.394E-02 0.19 1.0 T 4 -167.6832617 -0.450990E-04 0.250E-02 0.19 1.0 T 5 -167.6833012 -0.395813E-04 0.178E-02 0.19 1.0 T 6 -167.6833386 -0.373630E-04 0.267E-03 0.19 3.8 T 7 -167.6833392 -0.569769E-06 0.147E-03 0.19 7.0 T 8 -167.6833392 -0.181654E-07 0.960E-04 0.19 10.7 T 9 -167.6833392 -0.212548E-07 0.627E-04 0.19 16.4 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.044 sec * total energy : -165.7648695 Eh change -0.1055089E-03 Eh gradient norm : 0.0048612 Eh/α predicted -0.1104692E-03 ( 4.70%) displ. norm : 0.2388798 α lambda -0.9902237E-04 maximum displ.: 0.1380352 α in ANC's #5, #7, #2, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.6831058 -0.167683E+03 0.483E-02 0.19 0.0 T 2 -167.6828589 0.246821E-03 0.801E-02 0.20 1.0 T 3 -167.6831351 -0.276174E-03 0.252E-02 0.19 1.0 T 4 -167.6829994 0.135736E-03 0.339E-02 0.19 1.0 T 5 -167.6831351 -0.135698E-03 0.162E-02 0.19 1.0 T 6 -167.6831682 -0.331155E-04 0.351E-03 0.19 2.9 T 7 -167.6831685 -0.322518E-06 0.250E-03 0.19 4.1 T 8 -167.6831686 -0.103298E-06 0.123E-03 0.19 8.3 T 9 -167.6831686 -0.486537E-08 0.628E-04 0.19 16.3 T 10 -167.6831686 -0.289708E-07 0.201E-04 0.19 51.1 T SCC iter. ... 0 min, 0.121 sec gradient ... 0 min, 0.043 sec * total energy : -165.7649413 Eh change -0.7172165E-04 Eh gradient norm : 0.0048501 Eh/α predicted -0.5234142E-04 ( -27.02%) displ. norm : 0.2863260 α lambda -0.1606117E-03 maximum displ.: 0.1689683 α in ANC's #5, #7, #2, ... * RMSD in coord.: 0.4870053 α energy gain -0.3177473E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0034229116096678E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010160 0.010238 0.010356 0.010585 0.010635 0.010963 0.011017 0.011145 0.011213 0.011310 0.011390 Highest eigenvalues 2.160577 2.161951 2.169038 2.182888 2.188584 2.278181 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.6850169 -0.167685E+03 0.619E-02 0.18 0.0 T 2 -167.6842529 0.763979E-03 0.964E-02 0.22 1.0 T 3 -167.6850173 -0.764374E-03 0.407E-02 0.19 1.0 T 4 -167.6850374 -0.201373E-04 0.348E-02 0.19 1.0 T 5 -167.6851192 -0.817336E-04 0.252E-02 0.19 1.0 T 6 -167.6851753 -0.561183E-04 0.357E-03 0.19 2.9 T 7 -167.6851753 -0.287052E-07 0.290E-03 0.19 3.5 T 8 -167.6851758 -0.502731E-06 0.106E-03 0.19 9.6 T 9 -167.6851758 -0.116148E-07 0.389E-04 0.19 26.4 T 10 -167.6851758 -0.598155E-08 0.250E-04 0.19 41.0 T SCC iter. ... 0 min, 0.119 sec gradient ... 0 min, 0.043 sec * total energy : -165.7650269 Eh change -0.8567603E-04 Eh gradient norm : 0.0041398 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0446642 α lambda -0.5284529E-04 maximum displ.: 0.0172377 α in ANC's #4, #9, #16, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.6847972 -0.167685E+03 0.191E-02 0.20 0.0 T 2 -167.6847381 0.590679E-04 0.335E-02 0.18 1.0 T 3 -167.6848096 -0.714820E-04 0.778E-03 0.19 1.3 T 4 -167.6847823 0.273301E-04 0.137E-02 0.19 1.0 T 5 -167.6848115 -0.291837E-04 0.475E-03 0.19 2.2 T 6 -167.6848134 -0.190598E-05 0.159E-03 0.19 6.4 T 7 -167.6848134 -0.215482E-07 0.661E-04 0.19 15.5 T 8 -167.6848134 -0.464743E-08 0.473E-04 0.19 21.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -165.7650647 Eh change -0.3772913E-04 Eh gradient norm : 0.0019403 Eh/α predicted -0.2739858E-04 ( -27.38%) displ. norm : 0.1381938 α lambda -0.6151642E-04 maximum displ.: 0.0588290 α in ANC's #4, #16, #37, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.6842631 -0.167684E+03 0.314E-02 0.19 0.0 T 2 -167.6842557 0.744911E-05 0.219E-02 0.19 1.0 T 3 -167.6842022 0.535221E-04 0.256E-02 0.20 1.0 T 4 -167.6842156 -0.134380E-04 0.213E-02 0.19 1.0 T 5 -167.6842572 -0.416481E-04 0.104E-02 0.19 1.0 T 6 -167.6842706 -0.133743E-04 0.218E-03 0.19 4.7 T 7 -167.6842707 -0.874077E-07 0.105E-03 0.19 9.8 T 8 -167.6842707 -0.981166E-08 0.492E-04 0.19 20.9 T 9 -167.6842707 -0.108922E-07 0.326E-04 0.19 31.5 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.044 sec * total energy : -165.7650899 Eh change -0.2527502E-04 Eh gradient norm : 0.0047787 Eh/α predicted -0.3103084E-04 ( 22.77%) displ. norm : 0.0464992 α lambda -0.4241793E-04 maximum displ.: 0.0227167 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.6844339 -0.167684E+03 0.143E-02 0.19 0.0 T 2 -167.6844304 0.345836E-05 0.154E-02 0.19 1.0 T 3 -167.6844351 -0.465201E-05 0.800E-03 0.19 1.3 T 4 -167.6844346 0.429140E-06 0.674E-03 0.19 1.5 T 5 -167.6844315 0.317241E-05 0.561E-03 0.19 1.8 T 6 -167.6844363 -0.485838E-05 0.145E-03 0.19 7.1 T 7 -167.6844365 -0.144844E-06 0.371E-04 0.19 27.6 T 8 -167.6844365 0.127517E-08 0.325E-04 0.19 31.6 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.043 sec * total energy : -165.7651190 Eh change -0.2903314E-04 Eh gradient norm : 0.0031952 Eh/α predicted -0.2125767E-04 ( -26.78%) displ. norm : 0.0661021 α lambda -0.3914153E-04 maximum displ.: 0.0347833 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.6848953 -0.167685E+03 0.180E-02 0.19 0.0 T 2 -167.6848478 0.474557E-04 0.287E-02 0.20 1.0 T 3 -167.6849049 -0.570348E-04 0.836E-03 0.19 1.2 T 4 -167.6848980 0.688011E-05 0.100E-02 0.19 1.0 T 5 -167.6848980 -0.430049E-07 0.887E-03 0.19 1.2 T 6 -167.6849074 -0.942774E-05 0.164E-03 0.19 6.3 T 7 -167.6849078 -0.319860E-06 0.498E-04 0.19 20.6 T 8 -167.6849078 -0.810670E-08 0.262E-04 0.19 39.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -165.7651456 Eh change -0.2665804E-04 Eh gradient norm : 0.0016359 Eh/α predicted -0.1965789E-04 ( -26.26%) displ. norm : 0.1422278 α lambda -0.2553938E-04 maximum displ.: 0.0757278 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.6849701 -0.167685E+03 0.277E-02 0.19 0.0 T 2 -167.6849078 0.623376E-04 0.343E-02 0.20 1.0 T 3 -167.6849560 -0.482650E-04 0.187E-02 0.19 1.0 T 4 -167.6849044 0.516386E-04 0.244E-02 0.19 1.0 T 5 -167.6849751 -0.707347E-04 0.946E-03 0.19 1.1 T 6 -167.6849833 -0.813418E-05 0.159E-03 0.19 6.4 T 7 -167.6849834 -0.169797E-06 0.984E-04 0.19 10.4 T 8 -167.6849835 -0.224099E-07 0.444E-04 0.19 23.1 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -165.7651715 Eh change -0.2581658E-04 Eh gradient norm : 0.0024323 Eh/α predicted -0.1288480E-04 ( -50.09%) displ. norm : 0.1004391 α lambda -0.2241924E-04 maximum displ.: 0.0540270 α in ANC's #4, #2, #1, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.6848465 -0.167685E+03 0.179E-02 0.19 0.0 T 2 -167.6848375 0.900057E-05 0.173E-02 0.19 1.0 T 3 -167.6848287 0.882612E-05 0.150E-02 0.19 1.0 T 4 -167.6848197 0.894278E-05 0.156E-02 0.19 1.0 T 5 -167.6848459 -0.261685E-04 0.493E-03 0.19 2.1 T 6 -167.6848481 -0.214901E-05 0.653E-04 0.19 15.7 T 7 -167.6848481 -0.137808E-07 0.533E-04 0.19 19.2 T 8 -167.6848481 -0.136736E-07 0.249E-04 0.19 41.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -165.7651906 Eh change -0.1912401E-04 Eh gradient norm : 0.0017604 Eh/α predicted -0.1132280E-04 ( -40.79%) displ. norm : 0.2818485 α lambda -0.3706360E-04 maximum displ.: 0.1508173 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.6843926 -0.167684E+03 0.472E-02 0.19 0.0 T 2 -167.6843423 0.502798E-04 0.427E-02 0.20 1.0 T 3 -167.6842592 0.831359E-04 0.407E-02 0.19 1.0 T 4 -167.6842180 0.412460E-04 0.405E-02 0.20 1.0 T 5 -167.6843869 -0.168930E-03 0.135E-02 0.19 1.0 T 6 -167.6844029 -0.160504E-04 0.178E-03 0.19 5.7 T 7 -167.6844031 -0.145542E-06 0.138E-03 0.19 7.5 T 8 -167.6844032 -0.664195E-07 0.692E-04 0.19 14.8 T 9 -167.6844032 -0.158113E-07 0.323E-04 0.19 31.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.043 sec * total energy : -165.7652248 Eh change -0.3427422E-04 Eh gradient norm : 0.0018247 Eh/α predicted -0.1918667E-04 ( -44.02%) displ. norm : 0.1484662 α lambda -0.1720102E-04 maximum displ.: 0.0789898 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.6846704 -0.167685E+03 0.216E-02 0.19 0.0 T 2 -167.6846655 0.487546E-05 0.191E-02 0.19 1.0 T 3 -167.6846586 0.696031E-05 0.142E-02 0.19 1.0 T 4 -167.6845988 0.597175E-04 0.227E-02 0.20 1.0 T 5 -167.6846709 -0.720282E-04 0.338E-03 0.19 3.0 T 6 -167.6846716 -0.690164E-06 0.703E-04 0.19 14.6 T 7 -167.6846716 -0.342067E-07 0.528E-04 0.19 19.4 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.043 sec * total energy : -165.7652472 Eh change -0.2234499E-04 Eh gradient norm : 0.0015716 Eh/α predicted -0.8690467E-05 ( -61.11%) displ. norm : 0.3288448 α lambda -0.4418600E-04 maximum displ.: 0.1658928 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.6851613 -0.167685E+03 0.448E-02 0.19 0.0 T 2 -167.6851351 0.261484E-04 0.428E-02 0.20 1.0 T 3 -167.6851489 -0.137329E-04 0.251E-02 0.19 1.0 T 4 -167.6850362 0.112674E-03 0.346E-02 0.20 1.0 T 5 -167.6851549 -0.118742E-03 0.112E-02 0.19 1.0 T 6 -167.6851710 -0.161213E-04 0.197E-03 0.19 5.2 T 7 -167.6851714 -0.376146E-06 0.136E-03 0.19 7.6 T 8 -167.6851715 -0.803061E-07 0.557E-04 0.19 18.4 T 9 -167.6851715 0.163092E-08 0.345E-04 0.19 29.7 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.044 sec * total energy : -165.7652958 Eh change -0.4863951E-04 Eh gradient norm : 0.0016301 Eh/α predicted -0.2315675E-04 ( -52.39%) displ. norm : 0.3613622 α lambda -0.3513897E-04 maximum displ.: 0.1812743 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.6846409 -0.167685E+03 0.478E-02 0.19 0.0 T 2 -167.6846015 0.393973E-04 0.435E-02 0.20 1.0 T 3 -167.6846216 -0.201151E-04 0.291E-02 0.19 1.0 T 4 -167.6845726 0.490054E-04 0.275E-02 0.20 1.0 T 5 -167.6846256 -0.529501E-04 0.146E-02 0.20 1.0 T 6 -167.6846557 -0.301185E-04 0.207E-03 0.19 5.0 T 7 -167.6846559 -0.169291E-06 0.144E-03 0.20 7.1 T 8 -167.6846559 -0.157709E-07 0.608E-04 0.19 16.9 T 9 -167.6846559 0.222184E-08 0.368E-04 0.19 27.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.043 sec * total energy : -165.7653274 Eh change -0.3152941E-04 Eh gradient norm : 0.0017257 Eh/α predicted -0.1859204E-04 ( -41.03%) displ. norm : 0.1962440 α lambda -0.1791096E-04 maximum displ.: 0.0948658 α in ANC's #4, #1, #2, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.6854302 -0.167685E+03 0.265E-02 0.19 0.0 T 2 -167.6853960 0.341974E-04 0.318E-02 0.20 1.0 T 3 -167.6854108 -0.148274E-04 0.164E-02 0.20 1.0 T 4 -167.6853515 0.593809E-04 0.240E-02 0.19 1.0 T 5 -167.6854336 -0.821545E-04 0.803E-03 0.20 1.3 T 6 -167.6854371 -0.352038E-05 0.883E-04 0.19 11.6 T 7 -167.6854372 -0.191149E-07 0.734E-04 0.19 14.0 T 8 -167.6854372 -0.130272E-07 0.314E-04 0.19 32.7 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -165.7653462 Eh change -0.1887788E-04 Eh gradient norm : 0.0010770 Eh/α predicted -0.9109433E-05 ( -51.75%) displ. norm : 0.2112957 α lambda -0.1939585E-04 maximum displ.: 0.1021409 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.6857830 -0.167686E+03 0.287E-02 0.19 0.0 T 2 -167.6857393 0.437324E-04 0.296E-02 0.20 1.0 T 3 -167.6857581 -0.188510E-04 0.202E-02 0.19 1.0 T 4 -167.6856674 0.906952E-04 0.287E-02 0.19 1.0 T 5 -167.6857924 -0.124956E-03 0.793E-03 0.19 1.3 T 6 -167.6857951 -0.274846E-05 0.144E-03 0.19 7.1 T 7 -167.6857952 -0.378010E-07 0.101E-03 0.19 10.1 T 8 -167.6857952 -0.962442E-08 0.517E-04 0.19 19.9 T 9 -167.6857952 -0.161126E-08 0.235E-04 0.19 43.6 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.043 sec * total energy : -165.7653691 Eh change -0.2288772E-04 Eh gradient norm : 0.0010917 Eh/α predicted -0.9894275E-05 ( -56.77%) displ. norm : 0.3270359 α lambda -0.2972640E-04 maximum displ.: 0.1590200 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.6857659 -0.167686E+03 0.413E-02 0.19 0.0 T 2 -167.6856558 0.110143E-03 0.433E-02 0.19 1.0 T 3 -167.6856090 0.468018E-04 0.366E-02 0.20 1.0 T 4 -167.6855824 0.266171E-04 0.398E-02 0.19 1.0 T 5 -167.6857772 -0.194856E-03 0.847E-03 0.19 1.2 T 6 -167.6857800 -0.274996E-05 0.114E-03 0.19 9.0 T 7 -167.6857800 -0.398935E-07 0.731E-04 0.19 14.0 T 8 -167.6857800 -0.145813E-07 0.588E-04 0.19 17.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -165.7653992 Eh change -0.3008442E-04 Eh gradient norm : 0.0016040 Eh/α predicted -0.1557189E-04 ( -48.24%) displ. norm : 0.2566105 α lambda -0.1969395E-04 maximum displ.: 0.1276410 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.6853377 -0.167685E+03 0.382E-02 0.19 0.0 T 2 -167.6852611 0.765367E-04 0.424E-02 0.20 1.0 T 3 -167.6853434 -0.822816E-04 0.227E-02 0.19 1.0 T 4 -167.6852763 0.671570E-04 0.245E-02 0.19 1.0 T 5 -167.6853488 -0.725271E-04 0.117E-02 0.19 1.0 T 6 -167.6853653 -0.165104E-04 0.267E-03 0.19 3.8 T 7 -167.6853656 -0.330945E-06 0.133E-03 0.19 7.7 T 8 -167.6853656 -0.180908E-07 0.788E-04 0.19 13.0 T 9 -167.6853657 -0.624189E-08 0.288E-04 0.19 35.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.043 sec * total energy : -165.7654178 Eh change -0.1863028E-04 Eh gradient norm : 0.0012636 Eh/α predicted -0.1014022E-04 ( -45.57%) displ. norm : 0.1672325 α lambda -0.1377967E-04 maximum displ.: 0.0870341 α in ANC's #1, #4, #2, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.6852483 -0.167685E+03 0.220E-02 0.19 0.0 T 2 -167.6852234 0.248340E-04 0.196E-02 0.19 1.0 T 3 -167.6852115 0.119635E-04 0.192E-02 0.20 1.0 T 4 -167.6852103 0.117495E-05 0.185E-02 0.19 1.0 T 5 -167.6852502 -0.399105E-04 0.928E-03 0.19 1.1 T 6 -167.6852553 -0.507415E-05 0.121E-03 0.19 8.5 T 7 -167.6852553 -0.426114E-07 0.781E-04 0.19 13.1 T 8 -167.6852553 -0.305808E-07 0.407E-04 0.19 25.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.044 sec * total energy : -165.7654327 Eh change -0.1486849E-04 Eh gradient norm : 0.0010648 Eh/α predicted -0.6980434E-05 ( -53.05%) displ. norm : 0.1395458 α lambda -0.1341767E-04 maximum displ.: 0.0762223 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.6856853 -0.167686E+03 0.183E-02 0.19 0.0 T 2 -167.6856792 0.610166E-05 0.177E-02 0.19 1.0 T 3 -167.6856752 0.401965E-05 0.135E-02 0.19 1.0 T 4 -167.6856419 0.332575E-04 0.176E-02 0.19 1.0 T 5 -167.6856844 -0.425015E-04 0.451E-03 0.19 2.3 T 6 -167.6856869 -0.244766E-05 0.626E-04 0.19 16.4 T 7 -167.6856869 -0.338679E-08 0.441E-04 0.19 23.2 T 8 -167.6856869 -0.494373E-08 0.282E-04 0.19 36.4 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -165.7654462 Eh change -0.1350850E-04 Eh gradient norm : 0.0007563 Eh/α predicted -0.6768275E-05 ( -49.90%) displ. norm : 0.1232598 α lambda -0.8854318E-05 maximum displ.: 0.0695323 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.6851131 -0.167685E+03 0.156E-02 0.19 0.0 T 2 -167.6851047 0.835840E-05 0.144E-02 0.19 1.0 T 3 -167.6851056 -0.918747E-06 0.117E-02 0.19 1.0 T 4 -167.6850991 0.655020E-05 0.123E-02 0.19 1.0 T 5 -167.6851083 -0.921532E-05 0.720E-03 0.19 1.4 T 6 -167.6851158 -0.753284E-05 0.687E-04 0.19 14.9 T 7 -167.6851158 -0.113002E-07 0.452E-04 0.19 22.7 T 8 -167.6851158 -0.397506E-09 0.276E-04 0.19 37.2 T SCC iter. ... 0 min, 0.096 sec gradient ... 0 min, 0.043 sec * total energy : -165.7654547 Eh change -0.8451745E-05 Eh gradient norm : 0.0011023 Eh/α predicted -0.4461027E-05 ( -47.22%) displ. norm : 0.0992652 α lambda -0.8872144E-05 maximum displ.: 0.0559593 α in ANC's #1, #3, #8, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.6858716 -0.167686E+03 0.124E-02 0.19 0.0 T 2 -167.6858681 0.351297E-05 0.102E-02 0.19 1.0 T 3 -167.6858623 0.576419E-05 0.115E-02 0.19 1.0 T 4 -167.6858584 0.392059E-05 0.959E-03 0.20 1.1 T 5 -167.6858719 -0.134820E-04 0.286E-03 0.19 3.6 T 6 -167.6858729 -0.102440E-05 0.797E-04 0.19 12.9 T 7 -167.6858729 -0.333910E-08 0.434E-04 0.19 23.6 T 8 -167.6858729 -0.188581E-08 0.221E-04 0.19 46.5 T SCC iter. ... 0 min, 0.097 sec gradient ... 0 min, 0.043 sec * total energy : -165.7654624 Eh change -0.7743669E-05 Eh gradient norm : 0.0012232 Eh/α predicted -0.4459039E-05 ( -42.42%) displ. norm : 0.0924358 α lambda -0.8308897E-05 maximum displ.: 0.0559559 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.6859799 -0.167686E+03 0.117E-02 0.19 0.0 T 2 -167.6859683 0.115051E-04 0.144E-02 0.20 1.0 T 3 -167.6859705 -0.220180E-05 0.955E-03 0.19 1.1 T 4 -167.6859717 -0.113930E-05 0.897E-03 0.19 1.1 T 5 -167.6859810 -0.929254E-05 0.284E-03 0.19 3.6 T 6 -167.6859815 -0.495931E-06 0.567E-04 0.19 18.1 T 7 -167.6859815 -0.152889E-08 0.385E-04 0.19 26.6 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.044 sec * total energy : -165.7654714 Eh change -0.9023996E-05 Eh gradient norm : 0.0008838 Eh/α predicted -0.4173411E-05 ( -53.75%) displ. norm : 0.1003349 α lambda -0.8534877E-05 maximum displ.: 0.0622226 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.6860075 -0.167686E+03 0.128E-02 0.19 0.0 T 2 -167.6860034 0.414773E-05 0.147E-02 0.19 1.0 T 3 -167.6860035 -0.183612E-06 0.749E-03 0.19 1.4 T 4 -167.6859809 0.225878E-04 0.135E-02 0.19 1.0 T 5 -167.6860084 -0.274734E-04 0.198E-03 0.19 5.2 T 6 -167.6860085 -0.296695E-07 0.554E-04 0.19 18.5 T 7 -167.6860085 0.850122E-09 0.288E-04 0.19 35.6 T SCC iter. ... 0 min, 0.084 sec gradient ... 0 min, 0.044 sec * total energy : -165.7654800 Eh change -0.8521744E-05 Eh gradient norm : 0.0007560 Eh/α predicted -0.4291346E-05 ( -49.64%) displ. norm : 0.0848516 α lambda -0.5616882E-05 maximum displ.: 0.0540092 α in ANC's #1, #3, #2, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.6857823 -0.167686E+03 0.885E-03 0.19 0.0 T 2 -167.6857808 0.145659E-05 0.741E-03 0.19 1.4 T 3 -167.6857755 0.534360E-05 0.838E-03 0.19 1.2 T 4 -167.6857724 0.312900E-05 0.889E-03 0.19 1.2 T 5 -167.6857825 -0.101901E-04 0.826E-04 0.19 12.4 T 6 -167.6857826 -0.223525E-07 0.399E-04 0.19 25.7 T 7 -167.6857826 -0.468941E-08 0.253E-04 0.19 40.5 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.043 sec * total energy : -165.7654860 Eh change -0.6013877E-05 Eh gradient norm : 0.0007266 Eh/α predicted -0.2821148E-05 ( -53.09%) displ. norm : 0.0809075 α lambda -0.4872385E-05 maximum displ.: 0.0502791 α in ANC's #1, #3, #8, ... * RMSD in coord.: 0.3089823 α energy gain -0.5447124E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0032125088881277E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010161 0.010237 0.010346 0.010580 0.010640 0.010943 0.011002 0.011109 0.011229 0.011311 0.011396 Highest eigenvalues 2.160408 2.164584 2.168566 2.183605 2.189021 2.282353 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.6856940 -0.167686E+03 0.873E-03 0.19 0.0 T 2 -167.6856934 0.561510E-06 0.649E-03 0.19 1.6 T 3 -167.6856910 0.239941E-05 0.743E-03 0.19 1.4 T 4 -167.6856876 0.339378E-05 0.648E-03 0.19 1.6 T 5 -167.6856940 -0.639657E-05 0.167E-03 0.19 6.2 T 6 -167.6856943 -0.285233E-06 0.481E-04 0.19 21.3 T 7 -167.6856943 -0.453463E-08 0.190E-04 0.19 53.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.044 sec * total energy : -165.7654920 Eh change -0.6010898E-05 Eh gradient norm : 0.0006198 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0173135 α lambda -0.3762000E-06 maximum displ.: 0.0107305 α in ANC's #1, #7, #4, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -167.6856498 -0.167686E+03 0.466E-03 0.19 0.0 T 2 -167.6856467 0.306520E-05 0.681E-03 0.19 1.5 T 3 -167.6856488 -0.212221E-05 0.359E-03 0.19 2.9 T 4 -167.6856485 0.357539E-06 0.352E-03 0.19 2.9 T 5 -167.6856502 -0.172327E-05 0.116E-03 0.19 8.8 T 6 -167.6856503 -0.948925E-07 0.337E-04 0.19 30.4 T 7 -167.6856503 -0.948319E-09 0.153E-04 0.19 66.9 T SCC iter. ... 0 min, 0.085 sec gradient ... 0 min, 0.044 sec * total energy : -165.7654948 Eh change -0.2794462E-05 Eh gradient norm : 0.0003575 Eh/α predicted -0.1224113E-05 ( -56.20%) displ. norm : 0.0493510 α lambda -0.4810476E-05 maximum displ.: 0.0295198 α in ANC's #1, #7, #4, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0323282 Eh -20.2863 kcal/mol total RMSD : 0.6666501 a0 0.3528 Å total power (kW/mol): -1.9290409 (step) -10.5219 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 8.067 sec optimizer setup ... 0 min, 0.001 sec ( 0.015%) model hessian ... 0 min, 0.476 sec ( 5.904%) ANC generation ... 0 min, 0.026 sec ( 0.328%) coordinate transformation ... 0 min, 0.008 sec ( 0.097%) single point calculation ... 0 min, 7.434 sec ( 92.150%) optimization log ... 0 min, 0.021 sec ( 0.265%) hessian update ... 0 min, 0.004 sec ( 0.049%) rational function ... 0 min, 0.026 sec ( 0.326%) ================ final structure: ================ 95 xtb: 6.5.1 (b24c23e) N -1.59444909233260 1.03833996422770 5.32830983785855 Mo -2.83711429986937 2.45371851362889 5.96486890632734 N -4.09657964674325 1.28316360128440 6.77317237211975 C -3.80626499217768 0.51842406830812 7.96324441647918 C -2.29011680014963 0.39464178470711 8.06204659844886 N -1.67819660737686 1.68983965958887 7.67944424863648 C -0.27975939235750 1.45918271108695 7.27743326869175 C -0.29835030500846 0.78095638067266 5.90538537733278 C -1.71180255178537 2.59652443176442 8.84914641764632 C -1.86228270054473 4.01251034421858 8.31404202155172 N -2.85478581558618 3.89821178855442 7.27478376116151 H 0.50581893818914 1.17545807686800 5.26194545055423 H -0.13192763287365 -0.30258971149903 5.99430567252645 H 0.22430665004888 2.42705892042820 7.22454466297181 H 0.23351434745217 0.83993534755607 8.02201137990430 H -2.18757654693108 4.68943067585091 9.11121856691569 H -0.91021575123521 4.39722647864863 7.91090387408814 H -2.60311475230542 2.36943320020564 9.43769350631814 H -0.82181247361944 2.46421641173026 9.47181907884634 H -4.25404112330790 -0.48616522202091 7.91619791504200 H -4.22617553550065 1.02492305866844 8.84581254107789 H -1.95846993002287 -0.37511516152424 7.36221954851589 H -1.97229449684878 0.11246426206088 9.07110320479974 C -4.74611641561778 -1.76805895983536 -2.38707671688230 C -5.43105245745708 -0.82170612172175 -1.44733144380303 O -6.53660577838890 -0.36989054365136 -1.69787400608460 C -4.73266778119084 -0.42845523505833 -0.19803719798498 C -5.31029128988946 0.60518694415768 0.53462832004260 C -4.77527009597548 1.08335589933099 1.72096463781680 O -5.40242896836948 2.09458982071017 2.33673758879138 C -3.59278731791536 0.48110464716835 2.23476492175782 C -3.02676514979627 0.92389164811936 3.47048079293133 O -3.56791877099309 1.84015041320795 4.16234445120441 C -1.77882860338170 0.36431982957708 4.07246955545112 C -3.00982944130347 -0.56357881597940 1.48839216180878 C -3.54475223648380 -1.01763946106003 0.30005730710212 O -2.94948623436575 -2.02713354911787 -0.37464079473065 C -9.45524289466280 9.07508554743634 4.80740145826576 C -8.99781181436639 7.86572375644200 4.04670274200573 O -9.55570273470258 7.54784595161007 2.99243779900304 C -7.87336159297445 7.08744215907483 4.57214528678950 C -7.19471849451060 7.44900964588487 5.74355427513620 C -6.12280332893656 6.72914283631990 6.22996088343168 O -5.48150005913911 7.10009798292715 7.36214690595065 C -5.67960223833360 5.57359683431476 5.53502516709413 C -4.60071345200713 4.74430838598253 5.99292808452442 O -4.28628733351401 3.68905330894789 5.37696836254924 C -3.75766786627706 5.00946362189787 7.19173160360745 C -6.36212520857035 5.20548955569533 4.36589401919360 C -7.43751507854768 5.92872595239746 3.88073842372406 O -8.04412182038234 5.48973503236769 2.76635975129637 C -11.96237050245377 4.23885917350551 4.18388502915307 C -10.90282863782689 4.96739839872407 4.96914506662246 O -11.03036765812568 6.14145868881310 5.26021243262053 C -9.70850001921578 4.21500006992940 5.44285945122382 C -9.12404486056078 4.70738900078484 6.60510719131517 C -8.00505410861964 4.12843506499037 7.18710523258286 O -7.51377397836124 4.68717748573519 8.30200735036371 C -7.42533804544472 2.99164530194531 6.57306601873361 C -6.19445505925358 2.42875296561428 7.13548344877473 O -5.68526766742069 2.88712800451918 8.15644235698475 C -5.49510494807021 1.27816539791207 6.42779450537040 C -8.01634406274260 2.49849666876030 5.40944637898607 C -9.13162606823996 3.08610354568386 4.82807932501423 O -9.55911498954677 2.52372910490690 3.67960454816307 H -3.75018950721201 -1.40757159443046 -2.63077565301823 H -5.34066046651903 -1.86739873559513 -3.29231922422526 H -4.63839045403079 -2.74136107598385 -1.91350942164437 H -6.21533685401580 1.05584461345442 0.15604101860908 H -4.88830837223611 2.34561587894874 3.13586993344804 H -1.88035193509540 -0.72128952523342 4.23103863028097 H -0.92258001983164 0.52994889744393 3.39740381765518 H -2.10923419262181 -1.02942057395139 1.85860273911235 H -2.16170446067198 -2.32667250359243 0.10122001695433 H -9.82745121982718 8.76807957691364 5.78215141673541 H -8.64008459479600 9.78253325790568 4.93786543466016 H -10.26345428576025 9.55053096576705 4.25714494961951 H -7.52075414297507 8.31936145014609 6.29173232624298 H -5.92721189970903 7.86220472579297 7.75891015555412 H -3.23088353831716 5.97219399289384 7.07710611241114 H -4.38126489774833 5.09677771697756 8.09508824940004 H -6.04846032428097 4.33150366659702 3.81790449359630 H -8.74700795987323 6.15088474565405 2.54124156829360 H -11.78447811026900 4.37755076259274 3.11595209293656 H -12.00305258469743 3.18062299862595 4.42663147047737 H -12.92501086979951 4.70095244653612 4.39799414290352 H -9.56202300074913 5.57317964958485 7.07736411334957 H -6.72432145858231 4.15631038362130 8.57437828991239 H -5.60126575995171 1.38948438586938 5.34655455837863 H -5.99509184490246 0.34510387406235 6.73297361849295 H -7.62036150324219 1.63596390683954 4.90073560391777 H -10.21575464655866 3.07251034022958 3.23424005995688 N -1.45424514473141 3.34296857726876 5.13384250717739 N -0.57813014834608 3.66174108213890 4.38993983086464 H 0.35128677208777 3.91777356896567 4.76606984424581 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9881 N1-C8=1.4419 N1-C34=1.4372 Mo2-N1=1.9881 Mo2-N3=1.8999 Mo2-N6=2.2060 Mo2-N11=1.9501 Mo2-O33=2.0395 Mo2-O47=1.9929 Mo2-N93=1.8422 N3-Mo2=1.8999 N3-C4=1.4441 N3-C62=1.4405 C4-N3=1.4441 C4-C5=1.5244 C4-H20=1.1009 C4-H21=1.1008 C5-C4=1.5244 C5-N6=1.4827 C5-H22=1.0919 C5-H23=1.0949 N6-Mo2=2.2060 N6-C5=1.4827 N6-C7=1.4732 N6-C9=1.4803 C7-N6=1.4732 C7-C8=1.5306 C7-H14=1.0925 C7-H15=1.0960 C8-N1=1.4419 C8-C7=1.5306 C8-H12=1.1029 C8-H13=1.0999 C9-N6=1.4803 C9-C10=1.5212 C9-H18=1.0920 C9-H19=1.0942 C10-C9=1.5212 C10-N11=1.4416 C10-H16=1.0952 C10-H17=1.1032 N11-Mo2=1.9501 N11-C10=1.4416 N11-C48=1.4342 H12-C8=1.1029 H13-C8=1.0999 H14-C7=1.0925 H15-C7=1.0960 H16-C10=1.0952 H17-C10=1.1032 H18-C9=1.0920 H19-C9=1.0942 H20-C4=1.1009 H21-C4=1.1008 H22-C5=1.0919 H23-C5=1.0949 C24-C25=1.4993 C24-H66=1.0868 C24-H67=1.0876 C24-H68=1.0877 C25-C24=1.4993 C25-O26=1.2203 C25-C27=1.4843 O26-C25=1.2203 C27-C25=1.4843 C27-C28=1.3924 C27-C36=1.4165 C28-C27=1.3924 C28-C29=1.3865 C28-H69=1.0796 C29-C28=1.3865 C29-O30=1.3398 C29-C31=1.4230 O30-C29=1.3398 O30-H70=0.9828 C31-C29=1.4230 C31-C32=1.4295 C31-C35=1.4101 C32-C31=1.4295 C32-O33=1.2693 C32-C34=1.4943 O33-Mo2=2.0395 O33-C32=1.2693 C34-N1=1.4372 C34-C32=1.4943 C34-H71=1.1018 C34-H72=1.1029 C35-C31=1.4101 C35-C36=1.3800 C35-H73=1.0794 C36-C27=1.4165 C36-C35=1.3800 C36-O37=1.3523 O37-C36=1.3523 O37-H74=0.9679 C38-C39=1.5002 C38-H75=1.0876 C38-H76=1.0872 C38-H77=1.0872 C39-C38=1.5002 C39-O40=1.2344 C39-C41=1.4650 O40-C39=1.2344 C41-C39=1.4650 C41-C42=1.4012 C41-C50=1.4180 C42-C41=1.4012 C42-C43=1.3798 C42-H78=1.0790 C43-C42=1.3798 C43-O44=1.3530 C43-C45=1.4194 O44-C43=1.3530 O44-H79=0.9679 C45-C43=1.4194 C45-C46=1.4358 C45-C49=1.4029 C46-C45=1.4358 C46-O47=1.2617 C46-C48=1.4894 O47-Mo2=1.9929 O47-C46=1.2617 C48-N11=1.4342 C48-C46=1.4894 C48-H80=1.1034 C48-H81=1.1012 C49-C45=1.4029 C49-C50=1.3838 C49-H82=1.0782 C50-C41=1.4180 C50-C49=1.3838 C50-O51=1.3426 O51-C50=1.3426 O51-H83=0.9909 C52-C53=1.5067 C52-H84=1.0915 C52-H85=1.0865 C52-H86=1.0891 C53-C52=1.5067 C53-O54=1.2163 C53-C55=1.4889 O54-C53=1.2163 C55-C53=1.4889 C55-C56=1.3910 C55-C64=1.4090 C56-C55=1.3910 C56-C57=1.3878 C56-H87=1.0791 C57-C56=1.3878 C57-O58=1.3404 C57-C59=1.4161 O58-C57=1.3404 O58-H88=0.9896 C59-C57=1.4161 C59-C60=1.4657 C59-C63=1.3952 C60-C59=1.4657 C60-O61=1.2295 C60-C62=1.5211 O61-C60=1.2295 C62-N3=1.4405 C62-C60=1.5211 C62-H89=1.0921 C62-H90=1.1017 C63-C59=1.3952 C63-C64=1.3882 C63-H91=1.0768 C64-C55=1.4090 C64-C63=1.3882 C64-O65=1.3483 O65-C64=1.3483 O65-H92=0.9647 H66-C24=1.0868 H67-C24=1.0876 H68-C24=1.0877 H69-C28=1.0796 H70-O30=0.9828 H71-C34=1.1018 H72-C34=1.1029 H73-C35=1.0794 H74-O37=0.9679 H75-C38=1.0876 H76-C38=1.0872 H77-C38=1.0872 H78-C42=1.0790 H79-O44=0.9679 H80-C48=1.1034 H81-C48=1.1012 H82-C49=1.0782 H83-O51=0.9909 H84-C52=1.0915 H85-C52=1.0865 H86-C52=1.0891 H87-C56=1.0791 H88-O58=0.9896 H89-C62=1.0921 H90-C62=1.1017 H91-C63=1.0768 H92-O65=0.9647 N93-Mo2=1.8422 N93-N94=1.1927 N94-N93=1.1927 N94-H95=1.0348 H95-N94=1.0348 C H Rav=1.0918 sigma=0.0083 Rmin=1.0768 Rmax=1.1034 33 C C Rav=1.4411 sigma=0.0503 Rmin=1.3798 Rmax=1.5306 33 N H Rav=1.0348 sigma=0.0000 Rmin=1.0348 Rmax=1.0348 1 N C Rav=1.4529 sigma=0.0186 Rmin=1.4342 Rmax=1.4827 9 N N Rav=1.1927 sigma=0.0000 Rmin=1.1927 Rmax=1.1927 1 O H Rav=0.9773 sigma=0.0108 Rmin=0.9647 Rmax=0.9909 6 O C Rav=1.2923 sigma=0.0557 Rmin=1.2163 Rmax=1.3530 12 Mo N Rav=1.9773 sigma=0.1244 Rmin=1.8422 Rmax=2.2060 5 Mo O Rav=2.0162 sigma=0.0233 Rmin=1.9929 Rmax=2.0395 2 selected bond angles (degree) -------------------- C8-N1-Mo2=124.11 C34-N1-Mo2=122.24 C34-N1-C8=112.42 N3-Mo2-N1= 96.43 N6-Mo2-N1= 70.97 N6-Mo2-N3= 78.71 N11-Mo2-N1=138.42 N11-Mo2-N3= 99.47 N11-Mo2-N6= 74.88 O33-Mo2-N1= 74.15 O33-Mo2-N3= 87.31 O33-Mo2-N6=140.44 O33-Mo2-N11=144.42 O47-Mo2-N1=143.26 O47-Mo2-N3= 91.45 O47-Mo2-N6=145.68 O47-Mo2-N11= 74.48 O47-Mo2-O33= 70.44 N93-Mo2-N1= 74.34 N93-Mo2-N3=170.72 N93-Mo2-N6= 97.09 N93-Mo2-N11= 87.26 N93-Mo2-O33= 90.89 N93-Mo2-O47= 96.52 C4-N3-Mo2=122.93 C62-N3-Mo2=122.94 C62-N3-C4=113.01 C5-C4-N3=107.24 H20-C4-N3=111.49 H20-C4-C5=109.46 H21-C4-N3=109.90 H21-C4-C5=111.39 H21-C4-H20=107.40 N6-C5-C4=108.83 H22-C5-C4=108.53 H22-C5-N6=108.97 H23-C5-C4=111.68 H23-C5-N6=110.07 H23-C5-H22=108.71 C5-N6-Mo2=106.63 C7-N6-Mo2=109.93 C7-N6-C5=108.99 C9-N6-Mo2=112.96 C9-N6-C5=108.77 C9-N6-C7=109.45 C8-C7-N6=107.60 H14-C7-N6=108.21 H14-C7-C8=110.78 H15-C7-N6=110.34 H15-C7-C8=111.36 H15-C7-H14=108.50 C7-C8-N1=106.89 H12-C8-N1=110.98 H12-C8-C7=110.83 H13-C8-N1=110.13 H13-C8-C7=111.24 H13-C8-H12=106.81 C10-C9-N6=107.12 H18-C9-N6=108.48 H18-C9-C10=107.60 H19-C9-N6=110.92 H19-C9-C10=113.15 H19-C9-H18=109.39 N11-C10-C9=104.35 H16-C10-C9=110.41 H16-C10-N11=111.67 H17-C10-C9=111.58 H17-C10-N11=111.00 H17-C10-H16=107.87 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=252.10 N3-Mo2-N1-C34= 85.77 N6-Mo2-N1-C8=327.79 N6-Mo2-N1-C34=161.46 N11-Mo2-N1-C8= 4.22 N11-Mo2-N1-C34=197.89 O33-Mo2-N1-C8=166.75 O33-Mo2-N1-C34= 0.42 O47-Mo2-N1-C8=150.94 O47-Mo2-N1-C34=344.61 N93-Mo2-N1-C8= 71.22 N93-Mo2-N1-C34=264.89 C4-N3-Mo2-N1= 68.94 C4-N3-Mo2-N6=359.86 C4-N3-Mo2-N11=287.50 C4-N3-Mo2-O33=142.66 C4-N3-Mo2-O47=212.99 C4-N3-Mo2-N93= 63.67 C62-N3-Mo2-N1=235.97 C62-N3-Mo2-N6=166.89 C62-N3-Mo2-N11= 94.53 C62-N3-Mo2-O33=309.68 C62-N3-Mo2-O47= 20.02 C62-N3-Mo2-N93=230.69 C5-C4-N3-Mo2=337.91 C5-C4-N3-C62=169.72 H20-C4-N3-Mo2=218.11 H20-C4-N3-C62= 49.92 H21-C4-N3-Mo2= 99.15 H21-C4-N3-C62=290.96 N6-C5-C4-N3= 40.44 N6-C5-C4-H20=161.53 N6-C5-C4-H21=280.16 H22-C5-C4-N3=281.98 H22-C5-C4-H20= 43.07 H22-C5-C4-H21=161.69 H23-C5-C4-N3=162.16 H23-C5-C4-H20=283.25 H23-C5-C4-H21= 41.87 C5-N6-Mo2-N1=281.98 C5-N6-Mo2-N3= 22.91 C5-N6-Mo2-N11=126.07 C5-N6-Mo2-O33=311.37 C5-N6-Mo2-O47= 98.63 C5-N6-Mo2-N93=211.29 C7-N6-Mo2-N1= 39.98 C7-N6-Mo2-N3=140.91 C7-N6-Mo2-N11=244.08 C7-N6-Mo2-O33= 69.38 C7-N6-Mo2-O47=216.64 C7-N6-Mo2-N93=329.29 C9-N6-Mo2-N1=162.55 C9-N6-Mo2-N3=263.48 C9-N6-Mo2-N11= 6.65 C9-N6-Mo2-O33=191.95 C9-N6-Mo2-O47=339.21 C9-N6-Mo2-N93= 91.86 Mo2-N6-C5-C4=319.87 Mo2-N6-C5-H22= 78.06 Mo2-N6-C5-H23=197.18 C7-N6-C5-C4=201.26 C7-N6-C5-H22=319.44 C7-N6-C5-H23= 78.57 C9-N6-C5-C4= 81.98 C9-N6-C5-H22=200.17 C9-N6-C5-H23=319.29 C8-C7-N6-Mo2=316.75 C8-C7-N6-C5= 73.29 C8-C7-N6-C9=192.13 H14-C7-N6-Mo2= 76.50 H14-C7-N6-C5=193.03 H14-C7-N6-C9=311.88 H15-C7-N6-Mo2=195.07 H15-C7-N6-C5=311.60 H15-C7-N6-C9= 70.45 C7-C8-N1-Mo2= 16.96 C7-C8-N1-C34=184.47 H12-C8-N1-Mo2=255.99 H12-C8-N1-C34= 63.51 H13-C8-N1-Mo2=137.92 H13-C8-N1-C34=305.44 N1-C8-C7-N6= 19.48 N1-C8-C7-H14=261.38 N1-C8-C7-H15=140.52 H12-C8-C7-N6=140.54 H12-C8-C7-H14= 22.44 H12-C8-C7-H15=261.58 H13-C8-C7-N6=259.21 H13-C8-C7-H14=141.11 H13-C8-C7-H15= 20.26 C10-C9-N6-Mo2=330.07 C10-C9-N6-C5=211.88 C10-C9-N6-C7= 92.90 H18-C9-N6-Mo2= 85.96 H18-C9-N6-C5=327.77 H18-C9-N6-C7=208.79 H19-C9-N6-Mo2=206.13 H19-C9-N6-C5= 87.95 H19-C9-N6-C7=328.96 N11-C10-C9-N6= 43.14 N11-C10-C9-H18=286.67 N11-C10-C9-H19=165.70 H16-C10-C9-N6=163.26 H16-C10-C9-H18= 46.79 H16-C10-C9-H19=285.82 H17-C10-C9-N6=283.21 H17-C10-C9-H18=166.73 H17-C10-C9-H19= 45.77 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 266 : : # atomic orbitals 265 : : # shells 151 : : # 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 -167.6856503 -0.167686E+03 0.155E-04 0.19 0.0 T 2 -167.6856503 0.287324E-08 0.293E-04 0.19 35.0 T 3 -167.6856503 -0.209548E-08 0.911E-05 0.19 112.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7693841 -20.9360 ... ... ... ... 140 2.0000 -0.4036507 -10.9839 141 2.0000 -0.4018504 -10.9349 142 2.0000 -0.4001167 -10.8877 143 2.0000 -0.3957584 -10.7691 144 2.0000 -0.3785839 -10.3018 145 2.0000 -0.3661035 -9.9622 146 0.9762 -0.3381987 -9.2029 (HOMO) 147 0.0238 -0.3311431 -9.0109 (LUMO) 148 0.0000 -0.3249823 -8.8432 149 0.0000 -0.3232632 -8.7964 150 -0.2885686 -7.8524 151 -0.2758839 -7.5072 ... ... ... 265 1.7386030 47.3098 ------------------------------------------------------------- HL-Gap 0.0070556 Eh 0.1920 eV Fermi-level -0.3434116 Eh -9.3447 eV SCC (total) 0 d, 0 h, 0 min, 0.100 sec SCC setup ... 0 min, 0.002 sec ( 2.385%) Dispersion ... 0 min, 0.002 sec ( 2.346%) classical contributions ... 0 min, 0.000 sec ( 0.189%) integral evaluation ... 0 min, 0.011 sec ( 11.070%) iterations ... 0 min, 0.039 sec ( 39.050%) molecular gradient ... 0 min, 0.043 sec ( 43.512%) printout ... 0 min, 0.001 sec ( 1.392%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.765494779454 Eh :: :: total w/o Gsasa/hb -165.725759561047 Eh :: :: gradient norm 0.000355694113 Eh/a0 :: :: HOMO-LUMO gap 0.191991788130 eV :: ::.................................................:: :: SCC energy -167.685650274455 Eh :: :: -> isotropic ES 0.395329286386 Eh :: :: -> anisotropic ES -0.002940983692 Eh :: :: -> anisotropic XC 0.047324555394 Eh :: :: -> dispersion -0.148280291019 Eh :: :: -> Gsolv -0.111579691209 Eh :: :: -> Gelec -0.071844472802 Eh :: :: -> Gsasa -0.044259098278 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.914754548639 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999999999738 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00036 estimated CPU time 57.84 min estimated wall time 4.82 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 9.80 13.06 17.58 22.60 23.30 26.50 eigval : 29.13 36.73 44.01 49.74 53.59 56.85 eigval : 61.24 65.51 71.91 79.76 87.59 89.42 eigval : 93.51 97.07 114.64 125.61 135.46 137.39 eigval : 149.88 153.43 154.87 160.02 169.64 175.95 eigval : 181.02 189.25 191.65 193.50 198.34 199.36 eigval : 214.10 220.15 229.69 235.22 239.64 241.44 eigval : 250.38 255.88 275.24 286.39 289.37 295.25 eigval : 299.58 316.52 324.19 329.23 338.30 346.04 eigval : 350.93 359.34 364.87 367.84 370.42 374.53 eigval : 375.29 380.93 385.06 392.22 392.84 397.14 eigval : 399.88 402.76 410.50 414.06 417.46 434.81 eigval : 448.47 454.10 454.73 455.80 456.74 464.13 eigval : 469.74 477.77 481.05 484.76 485.97 491.86 eigval : 495.47 497.93 506.74 516.14 529.32 544.79 eigval : 548.00 548.87 558.85 572.18 584.56 588.84 eigval : 596.91 618.53 621.83 625.49 639.46 641.49 eigval : 646.05 648.25 653.34 658.14 681.59 682.81 eigval : 685.26 698.01 713.29 716.26 722.83 760.28 eigval : 773.53 775.56 782.81 803.43 815.44 833.59 eigval : 836.11 847.38 850.89 853.05 858.73 869.78 eigval : 873.21 873.79 886.15 899.55 901.07 922.63 eigval : 958.20 960.13 975.90 977.69 978.48 983.30 eigval : 988.47 990.25 995.42 1006.12 1007.73 1010.50 eigval : 1042.60 1046.04 1051.66 1053.97 1061.45 1074.31 eigval : 1079.83 1092.16 1099.33 1101.69 1105.74 1110.91 eigval : 1113.42 1114.16 1120.17 1130.43 1131.72 1133.65 eigval : 1143.83 1148.65 1160.67 1168.27 1173.62 1174.28 eigval : 1175.88 1184.07 1188.49 1193.06 1195.87 1201.43 eigval : 1207.43 1209.70 1217.73 1221.88 1223.52 1226.68 eigval : 1227.21 1237.02 1240.27 1241.21 1249.19 1254.97 eigval : 1264.59 1281.25 1285.89 1287.91 1306.06 1316.83 eigval : 1318.72 1322.73 1330.08 1332.66 1336.49 1341.37 eigval : 1342.07 1347.66 1354.29 1358.70 1360.39 1361.69 eigval : 1364.86 1374.28 1390.17 1399.97 1408.27 1411.10 eigval : 1419.33 1431.08 1436.61 1438.08 1440.28 1441.63 eigval : 1443.81 1445.55 1448.60 1452.06 1457.08 1460.57 eigval : 1464.33 1464.69 1468.16 1473.10 1477.47 1495.40 eigval : 1512.93 1514.63 1529.06 1557.82 1577.30 1599.68 eigval : 1606.49 1622.48 1660.77 1681.05 1784.55 2811.47 eigval : 2818.64 2819.39 2824.32 2840.34 2847.75 2848.42 eigval : 2857.46 2872.63 2876.45 2931.06 2934.50 2941.08 eigval : 2946.45 2955.35 2971.30 2982.33 2982.54 2985.34 eigval : 2985.84 2990.60 3020.74 3028.12 3028.60 3031.45 eigval : 3034.30 3040.61 3042.48 3047.54 3054.22 3093.06 eigval : 3100.98 3104.70 3108.78 3115.69 3128.46 3161.84 eigval : 3468.90 3470.70 3510.32 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7693831 -20.9360 ... ... ... ... 134 2.0000 -0.4384270 -11.9302 135 2.0000 -0.4312088 -11.7338 136 2.0000 -0.4228548 -11.5065 137 2.0000 -0.4190057 -11.4017 138 2.0000 -0.4116730 -11.2022 139 2.0000 -0.4051427 -11.0245 140 2.0000 -0.4036507 -10.9839 141 2.0000 -0.4018504 -10.9349 142 2.0000 -0.4001171 -10.8877 143 2.0000 -0.3957584 -10.7691 144 2.0000 -0.3785840 -10.3018 145 2.0000 -0.3661038 -9.9622 146 0.9762 -0.3381987 -9.2029 (HOMO) 147 0.0238 -0.3311427 -9.0109 (LUMO) 148 0.0000 -0.3249826 -8.8432 149 0.0000 -0.3232635 -8.7964 150 -0.2885689 -7.8524 151 -0.2758842 -7.5072 152 -0.2731142 -7.4318 153 -0.2628322 -7.1520 154 -0.2437093 -6.6317 155 -0.2403133 -6.5393 156 -0.2384938 -6.4897 157 -0.2382333 -6.4827 ... ... ... 265 1.7386026 47.3098 ------------------------------------------------------------- HL-Gap 0.0070560 Eh 0.1920 eV Fermi-level -0.3434116 Eh -9.3447 eV # Z covCN q C6AA α(0) 1 7 N 2.697 -0.286 27.377 7.771 2 42 Mo 6.824 0.701 351.690 38.571 3 7 N 2.683 -0.278 27.176 7.742 4 6 C 3.859 0.013 20.312 6.410 5 6 C 3.849 -0.022 20.934 6.508 6 7 N 3.541 -0.106 23.308 7.170 7 6 C 3.821 -0.023 20.960 6.515 8 6 C 3.807 0.004 20.514 6.448 9 6 C 3.807 -0.021 20.937 6.514 10 6 C 3.834 0.003 20.501 6.442 11 7 N 2.702 -0.256 26.634 7.665 12 1 H 0.923 0.065 2.145 2.291 13 1 H 0.923 0.078 1.997 2.210 14 1 H 0.924 0.090 1.877 2.142 15 1 H 0.924 0.096 1.819 2.109 16 1 H 0.924 0.077 2.006 2.215 17 1 H 0.923 0.062 2.180 2.309 18 1 H 0.924 0.104 1.746 2.067 19 1 H 0.924 0.091 1.870 2.139 20 1 H 0.923 0.052 2.290 2.367 21 1 H 0.923 0.068 2.113 2.273 22 1 H 0.924 0.098 1.803 2.100 23 1 H 0.924 0.089 1.892 2.151 24 6 C 3.754 -0.140 23.262 6.877 25 6 C 2.820 0.240 22.992 7.857 26 8 O 0.858 -0.422 22.121 6.306 27 6 C 2.964 -0.028 28.700 8.787 28 6 C 2.924 -0.047 29.156 8.855 29 6 C 2.841 0.159 24.550 8.120 30 8 O 1.658 -0.389 20.631 6.132 31 6 C 2.963 -0.037 28.906 8.819 32 6 C 2.958 0.199 23.768 7.996 33 8 O 1.642 -0.338 19.699 5.991 34 6 C 3.823 0.002 20.527 6.447 35 6 C 2.918 -0.082 30.054 8.990 36 6 C 2.838 0.147 24.804 8.162 37 8 O 1.660 -0.380 20.473 6.108 38 6 C 3.754 -0.139 23.227 6.872 39 6 C 2.819 0.239 23.007 7.859 40 8 O 0.858 -0.446 22.626 6.377 41 6 C 2.964 -0.050 29.228 8.868 42 6 C 2.916 -0.072 29.803 8.952 43 6 C 2.840 0.140 24.942 8.185 44 8 O 1.659 -0.379 20.440 6.103 45 6 C 2.965 -0.024 28.592 8.771 46 6 C 3.001 0.199 23.768 7.997 47 8 O 1.651 -0.311 19.204 5.916 48 6 C 3.836 -0.001 20.567 6.452 49 6 C 2.922 -0.061 29.522 8.910 50 6 C 2.842 0.153 24.674 8.141 51 8 O 1.657 -0.409 21.016 6.189 52 6 C 3.752 -0.146 23.381 6.895 53 6 C 2.821 0.241 22.982 7.855 54 8 O 0.858 -0.405 21.782 6.257 55 6 C 2.965 -0.044 29.081 8.845 56 6 C 2.928 -0.052 29.280 8.874 57 6 C 2.843 0.152 24.691 8.144 58 8 O 1.657 -0.401 20.864 6.166 59 6 C 2.964 -0.052 29.283 8.876 60 6 C 2.823 0.228 23.215 7.895 61 8 O 0.858 -0.393 21.539 6.222 62 6 C 3.862 0.002 20.500 6.439 63 6 C 2.921 -0.056 29.387 8.890 64 6 C 2.840 0.150 24.745 8.152 65 8 O 1.661 -0.379 20.453 6.105 66 1 H 0.925 0.084 1.942 2.179 67 1 H 0.925 0.061 2.185 2.312 68 1 H 0.925 0.091 1.866 2.136 69 1 H 0.926 0.079 1.986 2.204 70 1 H 0.803 0.361 0.562 1.178 71 1 H 0.923 0.103 1.761 2.075 72 1 H 0.923 0.092 1.860 2.133 73 1 H 0.926 0.070 2.085 2.258 74 1 H 0.805 0.327 0.646 1.262 75 1 H 0.925 0.087 1.906 2.159 76 1 H 0.925 0.079 1.988 2.205 77 1 H 0.925 0.067 2.115 2.274 78 1 H 0.926 0.073 2.049 2.238 79 1 H 0.805 0.332 0.631 1.248 80 1 H 0.923 0.094 1.842 2.123 81 1 H 0.923 0.110 1.694 2.035 82 1 H 0.926 0.090 1.882 2.145 83 1 H 0.802 0.343 0.606 1.223 84 1 H 0.924 0.086 1.917 2.165 85 1 H 0.925 0.079 1.986 2.204 86 1 H 0.925 0.081 1.972 2.196 87 1 H 0.926 0.072 2.060 2.244 88 1 H 0.802 0.354 0.578 1.195 89 1 H 0.924 0.087 1.910 2.162 90 1 H 0.923 0.066 2.133 2.284 91 1 H 0.926 0.083 1.945 2.181 92 1 H 0.805 0.330 0.638 1.254 93 7 N 1.846 -0.139 24.792 7.379 94 7 N 1.881 -0.082 23.591 7.200 95 1 H 0.859 0.166 1.300 1.786 Mol. C6AA /au·bohr⁶ : 111402.405940 Mol. C8AA /au·bohr⁸ : 2979275.459897 Mol. α(0) /au : 520.420650 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 3.300 -- 34 C 1.019 8 C 1.011 2 Mo 0.817 2 42 Mo 6.924 -- 93 N 1.125 11 N 0.965 3 N 0.952 1 N 0.817 47 O 0.648 33 O 0.577 6 N 0.549 94 N 0.274 3 7 N 3.310 -- 62 C 1.020 4 C 1.010 2 Mo 0.952 4 6 C 3.982 -- 3 N 1.010 5 C 0.991 20 H 0.955 21 H 0.940 5 6 C 3.954 -- 4 C 0.991 23 H 0.963 6 N 0.951 22 H 0.947 6 7 N 3.551 -- 7 C 0.964 9 C 0.954 5 C 0.951 2 Mo 0.549 7 6 C 3.957 -- 8 C 0.988 6 N 0.964 15 H 0.960 14 H 0.952 8 6 C 3.978 -- 1 N 1.011 7 C 0.988 13 H 0.949 12 H 0.945 9 6 C 3.951 -- 10 C 0.991 19 H 0.960 6 N 0.954 18 H 0.950 10 6 C 3.982 -- 11 N 1.005 9 C 0.991 16 H 0.959 17 H 0.937 11 7 N 3.302 -- 48 C 1.021 10 C 1.005 2 Mo 0.965 12 1 H 0.992 -- 8 C 0.945 13 1 H 0.990 -- 8 C 0.949 14 1 H 0.991 -- 7 C 0.952 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.992 -- 10 C 0.959 17 1 H 0.993 -- 10 C 0.937 18 1 H 0.989 -- 9 C 0.950 19 1 H 0.991 -- 9 C 0.960 20 1 H 0.995 -- 4 C 0.955 21 1 H 0.994 -- 4 C 0.940 22 1 H 0.990 -- 5 C 0.947 23 1 H 0.991 -- 5 C 0.963 24 6 C 3.991 -- 25 C 1.021 67 H 0.983 66 H 0.957 68 H 0.947 25 6 C 3.902 -- 26 O 1.766 27 C 1.041 24 C 1.021 26 8 O 1.993 -- 25 C 1.766 27 6 C 3.920 -- 28 C 1.398 36 C 1.253 25 C 1.041 28 6 C 3.963 -- 27 C 1.398 29 C 1.376 69 H 0.959 29 6 C 3.909 -- 28 C 1.376 31 C 1.231 30 O 1.142 30 8 O 2.154 -- 29 C 1.142 70 H 0.793 31 6 C 3.971 -- 35 C 1.290 29 C 1.231 32 C 1.197 32 6 C 3.803 -- 33 O 1.386 31 C 1.197 34 C 0.996 33 8 O 2.320 -- 32 C 1.386 2 Mo 0.577 34 6 C 3.983 -- 1 N 1.019 32 C 0.996 72 H 0.919 71 H 0.911 35 6 C 3.925 -- 36 C 1.443 31 C 1.290 73 H 0.958 36 6 C 3.945 -- 35 C 1.443 27 C 1.253 37 O 1.098 37 8 O 2.141 -- 36 C 1.098 74 H 0.868 38 6 C 3.991 -- 39 C 1.020 77 H 0.982 76 H 0.958 75 H 0.952 39 6 C 3.884 -- 40 O 1.681 41 C 1.094 38 C 1.020 40 8 O 2.006 -- 39 C 1.681 41 6 C 3.923 -- 42 C 1.341 50 C 1.256 39 C 1.094 42 6 C 3.962 -- 43 C 1.432 41 C 1.341 78 H 0.956 43 6 C 3.913 -- 42 C 1.432 45 C 1.231 44 O 1.098 44 8 O 2.132 -- 43 C 1.098 79 H 0.866 45 6 C 3.965 -- 49 C 1.329 43 C 1.231 46 C 1.163 46 6 C 3.828 -- 47 O 1.414 45 C 1.163 48 C 1.004 47 8 O 2.347 -- 46 C 1.414 2 Mo 0.648 48 6 C 3.978 -- 11 N 1.021 46 C 1.004 80 H 0.911 81 H 0.904 49 6 C 3.927 -- 50 C 1.396 45 C 1.329 82 H 0.953 50 6 C 3.942 -- 49 C 1.396 41 C 1.256 51 O 1.134 51 8 O 2.142 -- 50 C 1.134 83 H 0.791 52 6 C 3.990 -- 53 C 1.011 85 H 0.973 86 H 0.968 84 H 0.939 53 6 C 3.916 -- 54 O 1.794 55 C 1.028 52 C 1.011 54 8 O 2.031 -- 53 C 1.794 55 6 C 3.981 -- 56 C 1.401 64 C 1.283 53 C 1.028 56 6 C 3.985 -- 55 C 1.401 57 C 1.365 87 H 0.961 63 C 0.106 57 6 C 3.950 -- 56 C 1.365 59 C 1.265 58 O 1.142 58 8 O 2.149 -- 57 C 1.142 88 H 0.787 59 6 C 3.981 -- 63 C 1.368 57 C 1.265 60 C 1.087 60 6 C 3.913 -- 61 O 1.701 59 C 1.087 62 C 0.965 61 8 O 2.082 -- 60 C 1.701 62 6 C 3.988 -- 3 N 1.020 60 C 0.965 90 H 0.928 89 H 0.919 63 6 C 3.984 -- 64 C 1.390 59 C 1.368 91 H 0.956 56 C 0.106 64 6 C 3.948 -- 63 C 1.390 55 C 1.283 65 O 1.108 65 8 O 2.147 -- 64 C 1.108 92 H 0.856 66 1 H 0.992 -- 24 C 0.957 67 1 H 0.996 -- 24 C 0.983 68 1 H 0.990 -- 24 C 0.947 69 1 H 0.993 -- 28 C 0.959 70 1 H 0.868 -- 30 O 0.793 71 1 H 0.981 -- 34 C 0.911 72 1 H 0.983 -- 34 C 0.919 73 1 H 0.994 -- 35 C 0.958 74 1 H 0.893 -- 37 O 0.868 75 1 H 0.990 -- 38 C 0.952 76 1 H 0.992 -- 38 C 0.958 77 1 H 0.995 -- 38 C 0.982 78 1 H 0.994 -- 42 C 0.956 79 1 H 0.889 -- 44 O 0.866 80 1 H 0.975 -- 48 C 0.911 81 1 H 0.968 -- 48 C 0.904 82 1 H 0.991 -- 49 C 0.953 83 1 H 0.882 -- 51 O 0.791 84 1 H 0.992 -- 52 C 0.939 85 1 H 0.994 -- 52 C 0.973 86 1 H 0.993 -- 52 C 0.968 87 1 H 0.994 -- 56 C 0.961 88 1 H 0.874 -- 58 O 0.787 89 1 H 0.992 -- 62 C 0.919 90 1 H 0.992 -- 62 C 0.928 91 1 H 0.992 -- 63 C 0.956 92 1 H 0.891 -- 65 O 0.856 93 7 N 3.258 -- 94 N 1.870 2 Mo 1.125 94 7 N 3.193 -- 93 N 1.870 95 H 0.881 2 Mo 0.274 95 1 H 0.943 -- 94 N 0.881 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -1.502 2.655 14.550 full: -1.598 2.890 14.725 38.358 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -123.724 -2.712 -54.776 -89.228 99.017 178.500 q+dip: -116.649 -13.856 -49.024 -96.201 100.935 165.673 full: -117.256 -9.545 -48.566 -99.612 97.777 165.823 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 844.6969892 center of mass at/Å : -5.1637461 2.9790146 4.8213452 moments of inertia/u·Å² : 0.8654311E+04 0.1169329E+05 0.1723446E+05 rotational constants/cm⁻¹ : 0.1947888E-02 0.1441650E-02 0.9781349E-03 * 93 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9881452 2 42 Mo 3 7 N 1.8999492 3 7 N 4 6 C 1.4440848 4 6 C 5 6 C 1.5243981 2 42 Mo 6 7 N 2.2059852 (max) 5 6 C 6 7 N 1.4826897 6 7 N 7 6 C 1.4732422 1 7 N 8 6 C 1.4419206 7 6 C 8 6 C 1.5306379 6 7 N 9 6 C 1.4803412 9 6 C 10 6 C 1.5211829 2 42 Mo 11 7 N 1.9500643 10 6 C 11 7 N 1.4415910 8 6 C 12 1 H 1.1028758 8 6 C 13 1 H 1.0998526 7 6 C 14 1 H 1.0925495 7 6 C 15 1 H 1.0960447 10 6 C 16 1 H 1.0952296 10 6 C 17 1 H 1.1031585 9 6 C 18 1 H 1.0919688 9 6 C 19 1 H 1.0942163 4 6 C 20 1 H 1.1008709 4 6 C 21 1 H 1.1008146 5 6 C 22 1 H 1.0919128 5 6 C 23 1 H 1.0949112 25 6 C 26 8 O 1.2203103 27 6 C 28 6 C 1.3924310 28 6 C 29 6 C 1.3864658 29 6 C 30 8 O 1.3398130 29 6 C 31 6 C 1.4230120 31 6 C 32 6 C 1.4294879 2 42 Mo 33 8 O 2.0395186 32 6 C 33 8 O 1.2692726 1 7 N 34 6 C 1.4371618 32 6 C 34 6 C 1.4942748 31 6 C 35 6 C 1.4100624 27 6 C 36 6 C 1.4164674 35 6 C 36 6 C 1.3800194 36 6 C 37 8 O 1.3522713 39 6 C 40 8 O 1.2344081 41 6 C 42 6 C 1.4012448 42 6 C 43 6 C 1.3797833 43 6 C 44 8 O 1.3530422 43 6 C 45 6 C 1.4193836 45 6 C 46 6 C 1.4357562 2 42 Mo 47 8 O 1.9929331 46 6 C 47 8 O 1.2616789 11 7 N 48 6 C 1.4342157 46 6 C 48 6 C 1.4893500 45 6 C 49 6 C 1.4029286 41 6 C 50 6 C 1.4179666 49 6 C 50 6 C 1.3838029 50 6 C 51 8 O 1.3425814 53 6 C 54 8 O 1.2163076 55 6 C 56 6 C 1.3909906 56 6 C 57 6 C 1.3878220 57 6 C 58 8 O 1.3403568 57 6 C 59 6 C 1.4161237 60 6 C 61 8 O 1.2295271 3 7 N 62 6 C 1.4405500 59 6 C 63 6 C 1.3951683 55 6 C 64 6 C 1.4089521 63 6 C 64 6 C 1.3882088 64 6 C 65 8 O 1.3483347 24 6 C 66 1 H 1.0868353 24 6 C 67 1 H 1.0875731 24 6 C 68 1 H 1.0877445 28 6 C 69 1 H 1.0795964 30 8 O 70 1 H 0.9828259 34 6 C 71 1 H 1.1018162 34 6 C 72 1 H 1.1028638 35 6 C 73 1 H 1.0794149 37 8 O 74 1 H 0.9678674 38 6 C 75 1 H 1.0876256 38 6 C 76 1 H 1.0871920 38 6 C 77 1 H 1.0872150 42 6 C 78 1 H 1.0790324 44 8 O 79 1 H 0.9679292 48 6 C 80 1 H 1.1033996 48 6 C 81 1 H 1.1011587 49 6 C 82 1 H 1.0782067 51 8 O 83 1 H 0.9908816 52 6 C 84 1 H 1.0914953 52 6 C 85 1 H 1.0864828 52 6 C 86 1 H 1.0890590 56 6 C 87 1 H 1.0790946 58 8 O 88 1 H 0.9895662 62 6 C 89 1 H 1.0921273 62 6 C 90 1 H 1.1016920 63 6 C 91 1 H 1.0768249 65 8 O 92 1 H 0.9647208 (min) 2 42 Mo 93 7 N 1.8421993 93 7 N 94 7 N 1.1927216 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0918441 1.1033996 1.0768249 6 C 6 C 25 1.4250369 1.5306379 1.3797833 6 C 7 N 9 1.4528663 1.4826897 1.4342157 7 N 7 N 1 1.1927216 1.1927216 1.1927216 1 H 8 O 6 0.9772985 0.9908816 0.9647208 6 C 8 O 12 1.2923254 1.3530422 1.2163076 7 N 42 Mo 5 1.9772686 2.2059852 1.8421993 8 O 42 Mo 2 2.0162259 2.0395186 1.9929331 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : 9.80 13.06 17.58 22.60 23.30 26.50 eigval : 29.13 36.73 44.01 49.74 53.59 56.85 eigval : 61.24 65.51 71.91 79.76 87.59 89.42 eigval : 93.51 97.07 114.64 125.61 135.46 137.39 eigval : 149.88 153.43 154.87 160.02 169.64 175.95 eigval : 181.02 189.25 191.65 193.50 198.34 199.36 eigval : 214.10 220.15 229.69 235.22 239.64 241.44 eigval : 250.38 255.88 275.24 286.39 289.37 295.25 eigval : 299.58 316.52 324.19 329.23 338.30 346.04 eigval : 350.93 359.34 364.87 367.84 370.42 374.53 eigval : 375.29 380.93 385.06 392.22 392.84 397.14 eigval : 399.88 402.76 410.50 414.06 417.46 434.81 eigval : 448.47 454.10 454.73 455.80 456.74 464.13 eigval : 469.74 477.77 481.05 484.76 485.97 491.86 eigval : 495.47 497.93 506.74 516.14 529.32 544.79 eigval : 548.00 548.87 558.85 572.18 584.56 588.84 eigval : 596.91 618.53 621.83 625.49 639.46 641.49 eigval : 646.05 648.25 653.34 658.14 681.59 682.81 eigval : 685.26 698.01 713.29 716.26 722.83 760.28 eigval : 773.53 775.56 782.81 803.43 815.44 833.59 eigval : 836.11 847.38 850.89 853.05 858.73 869.78 eigval : 873.21 873.79 886.15 899.55 901.07 922.63 eigval : 958.20 960.13 975.90 977.69 978.48 983.30 eigval : 988.47 990.25 995.42 1006.12 1007.73 1010.50 eigval : 1042.60 1046.04 1051.66 1053.97 1061.45 1074.31 eigval : 1079.83 1092.16 1099.33 1101.69 1105.74 1110.91 eigval : 1113.42 1114.16 1120.17 1130.43 1131.72 1133.65 eigval : 1143.83 1148.65 1160.67 1168.27 1173.62 1174.28 eigval : 1175.88 1184.07 1188.49 1193.06 1195.87 1201.43 eigval : 1207.43 1209.70 1217.73 1221.88 1223.52 1226.68 eigval : 1227.21 1237.02 1240.27 1241.21 1249.19 1254.97 eigval : 1264.59 1281.25 1285.89 1287.91 1306.06 1316.83 eigval : 1318.72 1322.73 1330.08 1332.66 1336.49 1341.37 eigval : 1342.07 1347.66 1354.29 1358.70 1360.39 1361.69 eigval : 1364.86 1374.28 1390.17 1399.97 1408.27 1411.10 eigval : 1419.33 1431.08 1436.61 1438.08 1440.28 1441.63 eigval : 1443.81 1445.55 1448.60 1452.06 1457.08 1460.57 eigval : 1464.33 1464.69 1468.16 1473.10 1477.47 1495.40 eigval : 1512.93 1514.63 1529.06 1557.82 1577.30 1599.68 eigval : 1606.49 1622.48 1660.77 1681.05 1784.55 2811.47 eigval : 2818.64 2819.39 2824.32 2840.34 2847.75 2848.42 eigval : 2857.46 2872.63 2876.45 2931.06 2934.50 2941.08 eigval : 2946.45 2955.35 2971.30 2982.33 2982.54 2985.34 eigval : 2985.84 2990.60 3020.74 3028.12 3028.60 3031.45 eigval : 3034.30 3040.61 3042.48 3047.54 3054.22 3093.06 eigval : 3100.98 3104.70 3108.78 3115.69 3128.46 3161.84 eigval : 3468.90 3470.70 3510.32 reduced masses (amu) 1: 24.88 2: 12.84 3: 18.25 4: 14.07 5: 18.13 6: 24.34 7: 13.80 8: 15.15 9: 13.49 10: 12.62 11: 13.04 12: 13.27 13: 12.91 14: 14.01 15: 13.63 16: 10.99 17: 14.52 18: 14.88 19: 15.50 20: 14.19 21: 13.47 22: 16.08 23: 11.78 24: 14.76 25: 13.73 26: 14.45 27: 11.89 28: 14.61 29: 15.18 30: 16.62 31: 13.14 32: 13.25 33: 12.50 34: 12.68 35: 13.05 36: 17.38 37: 20.16 38: 14.85 39: 12.72 40: 15.74 41: 9.50 42: 5.26 43: 7.20 44: 11.37 45: 15.55 46: 8.20 47: 11.64 48: 15.88 49: 26.08 50: 16.06 51: 14.48 52: 15.22 53: 12.82 54: 10.49 55: 13.76 56: 22.29 57: 12.35 58: 13.47 59: 12.82 60: 15.74 61: 12.54 62: 15.53 63: 14.41 64: 12.88 65: 11.93 66: 15.94 67: 12.82 68: 15.14 69: 14.42 70: 9.63 71: 10.30 72: 11.44 73: 8.29 74: 11.51 75: 10.94 76: 13.32 77: 18.32 78: 13.31 79: 13.13 80: 5.95 81: 11.97 82: 9.17 83: 10.37 84: 14.89 85: 14.49 86: 14.85 87: 13.12 88: 11.54 89: 12.59 90: 13.29 91: 11.55 92: 10.62 93: 16.76 94: 12.58 95: 12.10 96: 17.96 97: 10.10 98: 12.95 99: 13.33 100: 11.13 101: 11.44 102: 9.96 103: 11.94 104: 11.43 105: 10.85 106: 11.62 107: 7.59 108: 9.59 109: 10.59 110: 10.73 111: 7.29 112: 11.12 113: 11.00 114: 11.07 115: 10.81 116: 11.60 117: 11.40 118: 11.44 119: 2.72 120: 2.40 121: 12.05 122: 12.16 123: 12.21 124: 6.05 125: 4.03 126: 7.68 127: 4.84 128: 7.91 129: 10.57 130: 3.78 131: 10.92 132: 4.56 133: 5.63 134: 3.52 135: 3.70 136: 7.18 137: 6.88 138: 7.89 139: 10.41 140: 8.18 141: 8.83 142: 8.52 143: 7.35 144: 6.05 145: 7.16 146: 8.21 147: 8.14 148: 7.11 149: 8.85 150: 8.54 151: 6.37 152: 6.98 153: 8.07 154: 7.73 155: 8.10 156: 8.17 157: 8.88 158: 7.24 159: 6.52 160: 4.30 161: 6.01 162: 5.58 163: 8.36 164: 4.63 165: 9.66 166: 5.65 167: 4.74 168: 5.91 169: 4.43 170: 8.85 171: 5.54 172: 5.15 173: 6.52 174: 4.95 175: 7.96 176: 6.09 177: 6.38 178: 5.25 179: 6.94 180: 8.87 181: 7.51 182: 6.12 183: 6.80 184: 6.99 185: 8.17 186: 8.39 187: 6.75 188: 5.20 189: 7.04 190: 5.07 191: 5.97 192: 4.36 193: 7.05 194: 6.04 195: 10.07 196: 10.39 197: 5.61 198: 11.75 199: 5.85 200: 4.94 201: 5.76 202: 5.34 203: 8.47 204: 6.16 205: 5.82 206: 10.71 207: 5.66 208: 10.04 209: 3.88 210: 11.47 211: 3.76 212: 9.98 213: 4.64 214: 3.20 215: 8.75 216: 6.96 217: 7.12 218: 10.35 219: 3.30 220: 2.37 221: 5.06 222: 7.89 223: 2.10 224: 2.30 225: 8.42 226: 8.32 227: 1.69 228: 2.52 229: 2.67 230: 3.65 231: 8.10 232: 2.07 233: 2.09 234: 1.96 235: 11.57 236: 11.43 237: 11.56 238: 11.72 239: 11.65 240: 11.81 241: 12.79 242: 12.93 243: 13.19 244: 13.39 245: 13.86 246: 1.91 247: 1.77 248: 1.94 249: 1.90 250: 1.96 251: 1.45 252: 1.73 253: 1.49 254: 1.44 255: 1.53 256: 1.78 257: 1.68 258: 1.76 259: 1.73 260: 1.72 261: 1.71 262: 1.77 263: 1.77 264: 1.73 265: 1.90 266: 1.74 267: 1.90 268: 1.72 269: 1.88 270: 1.71 271: 1.51 272: 1.31 273: 1.89 274: 1.97 275: 1.73 276: 1.82 277: 1.82 278: 1.83 279: 1.82 280: 1.83 281: 1.82 282: 1.87 283: 1.86 284: 1.86 285: 1.85 IR intensities (km·mol⁻¹) 1: 3.70 2: 2.50 3: 10.84 4: 0.75 5: 5.78 6: 15.31 7: 3.26 8: 51.01 9: 2.66 10: 74.72 11: 97.53 12: 0.22 13: 6.77 14: 11.04 15: 31.33 16: 16.64 17: 16.07 18: 6.18 19: 51.76 20: 22.98 21: 8.55 22: 49.68 23:133.84 24: 34.04 25: 7.63 26: 85.75 27: 2.02 28: 15.33 29: 69.86 30: 7.59 31: 3.35 32: 15.01 33: 16.79 34: 16.74 35: 28.31 36: 35.19 37: 23.18 38: 35.29 39: 17.73 40: 19.06 41: 1.30 42: 1.50 43: 14.88 44: 99.09 45:185.86 46: 34.87 47: 48.85 48: 44.86 49: 12.74 50: 7.37 51:137.65 52: 17.00 53:218.42 54: 56.41 55:166.94 56: 18.83 57:140.07 58: 68.62 59:136.03 60: 1.94 61:404.23 62:102.64 63: 19.27 64: 36.79 65: 35.55 66: 10.18 67:142.52 68:133.07 69: 37.22 70: 56.64 71:158.56 72:169.08 73:398.53 74: 17.92 75:142.90 76: 12.45 77: 20.43 78:259.87 79:377.28 80:162.34 81: 32.76 82:307.22 83:132.12 84: 11.06 85: 64.12 86: 78.46 87: 20.30 88:119.78 89: 2.50 90: 4.97 91: 25.79 92: 25.46 93: 90.57 94:103.25 95:310.67 96: 52.58 97: 3.76 98: 14.08 99: 39.44 100: 19.90 101: 2.81 102: 4.17 103: 23.46 104: 69.72 105: 5.88 106: 66.73 107: 31.19 108: 43.14 109: 12.49 110:107.53 111:168.43 112: 53.71 113: 14.99 114: 10.99 115: 13.35 116: 13.42 117: 12.69 118:115.24 119:148.19 120:288.39 121:309.37 122: 16.25 123: 14.08 124:118.07 125: 20.93 126:198.79 127:169.83 128:124.60 129:320.76 130: 3.50 131: 18.09 132: 14.29 133:142.67 134: 7.16 135:230.67 136: 1.80 137:225.03 138: 63.99 139: 5.07 140:124.95 141:806.86 142: 94.46 143: 48.16 144: 37.08 145: 28.24 146:130.53 147:109.88 148: 65.59 149: 5.08 150:144.37 151: 6.19 152: 10.54 153:883.82 154:105.62 155: 16.82 156: 24.03 157:283.22 158:451.09 159:475.90 160:****** 161:****** 162:592.06 163:****** 164:127.49 165:439.37 166:****** 167:128.29 168:597.74 169: 43.88 170: 97.33 171:396.37 172:870.70 173:108.31 174:176.02 175:112.45 176:389.47 177:396.52 178:417.38 179:****** 180:770.27 181:****** 182:106.96 183:****** 184: 41.38 185:579.48 186:****** 187:753.10 188:290.61 189:167.69 190:261.46 191:321.80 192: 60.01 193:****** 194:102.20 195:176.57 196: 46.83 197: 52.11 198:190.36 199:108.63 200:380.91 201:253.73 202: 51.02 203:985.78 204: 4.94 205:121.00 206:203.87 207:749.07 208: 25.88 209:109.39 210: 64.04 211: 53.41 212:372.52 213: 78.37 214:347.29 215:237.72 216: 85.00 217:148.14 218:247.97 219: 7.13 220: 33.91 221: 17.71 222:235.65 223: 26.18 224: 57.23 225:328.38 226:898.17 227: 67.64 228: 96.50 229: 32.86 230:154.62 231:116.87 232: 75.02 233: 14.94 234:123.15 235: 64.30 236: 40.65 237: 23.57 238:****** 239:962.89 240: 44.48 241:****** 242:225.43 243:961.62 244:439.94 245:****** 246: 10.63 247:156.06 248: 35.88 249:187.36 250: 97.11 251: 2.00 252: 82.40 253: 11.80 254:195.37 255: 55.40 256: 15.79 257:299.02 258:136.67 259:258.63 260: 29.57 261:151.89 262: 21.46 263:168.54 264: 75.56 265:439.50 266: 45.49 267:****** 268: 40.53 269:383.78 270: 4.34 271: 55.08 272:619.61 273:975.47 274:899.38 275:****** 276: 32.07 277: 47.05 278: 4.58 279: 3.92 280: 52.06 281: 32.22 282:363.02 283: 76.71 284:157.75 285:533.37 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 279 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 9.80 -2.40047 ( 0.15%) -1.53928 ( 99.85%) -1.54055 2 13.06 -2.23020 ( 0.46%) -1.45414 ( 99.54%) -1.45774 3 17.58 -2.05433 ( 1.51%) -1.36617 ( 98.49%) -1.37653 4 22.60 -1.90569 ( 4.01%) -1.29180 ( 95.99%) -1.31639 5 23.30 -1.88758 ( 4.50%) -1.28274 ( 95.50%) -1.30997 6 26.50 -1.81152 ( 7.31%) -1.24466 ( 92.69%) -1.28609 7 29.13 -1.75547 ( 10.33%) -1.21660 ( 89.67%) -1.27226 8 36.73 -1.61845 ( 22.55%) -1.14794 ( 77.45%) -1.25402 9 44.01 -1.51153 ( 37.52%) -1.09432 ( 62.48%) -1.25085 10 49.74 -1.43941 ( 49.47%) -1.05810 ( 50.53%) -1.24675 11 53.59 -1.39548 ( 56.88%) -1.03602 ( 43.12%) -1.24049 12 56.85 -1.36062 ( 62.57%) -1.01849 ( 37.43%) -1.23256 13 61.24 -1.31687 ( 69.24%) -0.99647 ( 30.76%) -1.21830 14 65.51 -1.27724 ( 74.66%) -0.97650 ( 25.34%) -1.20105 15 71.91 -1.22252 ( 81.06%) -0.94889 ( 18.94%) -1.17068 16 79.76 -1.16179 ( 86.63%) -0.91818 ( 13.37%) -1.12921 17 87.59 -1.10711 ( 90.40%) -0.89047 ( 9.60%) -1.08631 18 89.42 -1.09499 ( 91.10%) -0.88432 ( 8.90%) -1.07623 19 93.51 -1.06897 ( 92.44%) -0.87110 ( 7.56%) -1.05402 20 97.07 -1.04717 ( 93.42%) -0.86000 ( 6.58%) -1.03486 21 114.64 -0.95072 ( 96.51%) -0.81073 ( 3.49%) -0.94583 22 125.61 -0.89809 ( 97.55%) -0.78366 ( 2.45%) -0.89528 23 135.46 -0.85479 ( 98.18%) -0.76129 ( 1.82%) -0.85309 24 137.39 -0.84672 ( 98.28%) -0.75711 ( 1.72%) -0.84518 25 149.88 -0.79717 ( 98.78%) -0.73133 ( 1.22%) -0.79637 26 153.43 -0.78392 ( 98.88%) -0.72440 ( 1.12%) -0.78325 27 154.87 -0.77862 ( 98.93%) -0.72162 ( 1.07%) -0.77800 28 160.02 -0.76014 ( 99.06%) -0.71193 ( 0.94%) -0.75969 29 169.64 -0.72734 ( 99.25%) -0.69465 ( 0.75%) -0.72709 30 175.95 -0.70689 ( 99.35%) -0.68382 ( 0.65%) -0.70674 31 181.02 -0.69107 ( 99.42%) -0.67541 ( 0.58%) -0.69098 32 189.25 -0.66640 ( 99.52%) -0.66223 ( 0.48%) -0.66638 33 191.65 -0.65944 ( 99.54%) -0.65850 ( 0.46%) -0.65944 34 193.50 -0.65415 ( 99.56%) -0.65566 ( 0.44%) -0.65416 35 198.34 -0.64055 ( 99.60%) -0.64833 ( 0.40%) -0.64058 36 199.36 -0.63773 ( 99.61%) -0.64681 ( 0.39%) -0.63776 37 214.10 -0.59881 ( 99.70%) -0.62569 ( 0.30%) -0.59889 38 220.15 -0.58374 ( 99.73%) -0.61744 ( 0.27%) -0.58383 39 229.69 -0.56093 ( 99.78%) -0.60486 ( 0.22%) -0.56102 40 235.22 -0.54822 ( 99.80%) -0.59782 ( 0.20%) -0.54832 41 239.64 -0.53831 ( 99.81%) -0.59230 ( 0.19%) -0.53842 42 241.44 -0.53436 ( 99.82%) -0.59009 ( 0.18%) -0.53447 43 250.38 -0.51516 ( 99.84%) -0.57931 ( 0.16%) -0.51526 44 255.88 -0.50379 ( 99.85%) -0.57288 ( 0.15%) -0.50389 45 275.24 -0.46603 ( 99.89%) -0.55127 ( 0.11%) -0.46612 46 286.39 -0.44580 ( 99.91%) -0.53951 ( 0.09%) -0.44589 47 289.37 -0.44056 ( 99.91%) -0.53644 ( 0.09%) -0.44065 48 295.25 -0.43043 ( 99.92%) -0.53048 ( 0.08%) -0.43051 49 299.58 -0.42315 ( 99.92%) -0.52617 ( 0.08%) -0.42323 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.275E+25 32038.707 193.027 199.420 ROT 0.101E+09 888.752 2.981 39.605 INT 0.277E+33 32927.459 196.008 239.025 TR 0.238E+29 1481.254 4.968 46.058 TOT 34408.7132 200.9759 285.0824 1192.7846 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.548338E-01 0.765616E+00 0.135452E+00 0.630165E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -165.135330278876 Eh :: ::.................................................:: :: total energy -165.765494781218 Eh :: :: zero point energy 0.710782561500 Eh :: :: G(RRHO) w/o ZPVE -0.080618059158 Eh :: :: G(RRHO) contrib. 0.630164502342 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.765494781218 Eh | | TOTAL ENTHALPY -164.999878444869 Eh | | TOTAL FREE ENERGY -165.135330278876 Eh | | GRADIENT NORM 0.000358118123 Eh/α | | HOMO-LUMO GAP 0.192003839300 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 263 98 is not symmetric: -1.045554E-05 -1.016286E-02 -1- hessian_numhess: Hessian element 98 263 is not symmetric: -1.016286E-02 -1.045554E-05 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:05.793 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 33.092 sec * cpu-time: 0 d, 0 h, 6 min, 24.022 sec * ratio c/w: 11.605 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.673 sec * cpu-time: 0 d, 0 h, 0 min, 4.404 sec * ratio c/w: 6.545 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.194 sec * cpu-time: 0 d, 0 h, 1 min, 38.219 sec * ratio c/w: 11.987 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 23.919 sec * cpu-time: 0 d, 0 h, 4 min, 38.613 sec * ratio c/w: 11.648 speedup