----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:44:46.168 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 277 : : # atomic orbitals 276 : : # shells 156 : : # electrons 297 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.1587282 -0.167159E+03 0.596E-05 0.11 0.0 T 2 -167.1587282 0.283686E-08 0.251E-04 0.11 40.4 T 3 -167.1587282 -0.291848E-08 0.324E-05 0.11 313.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7572357 -20.6054 ... ... ... ... 143 2.0000 -0.3823107 -10.4032 144 2.0000 -0.3799445 -10.3388 145 2.0000 -0.3757287 -10.2241 146 2.0000 -0.3644183 -9.9163 147 2.0000 -0.3595471 -9.7838 148 2.0000 -0.3423132 -9.3148 149 0.8415 -0.3216073 -8.7514 (HOMO) 150 0.0827 -0.3177350 -8.6460 (LUMO) 151 0.0759 -0.3176465 -8.6436 152 -0.3011470 -8.1946 153 -0.2844605 -7.7406 154 -0.2691382 -7.3236 ... ... ... 276 1.6239681 44.1904 ------------------------------------------------------------- HL-Gap 0.0038723 Eh 0.1054 eV Fermi-level -0.3259985 Eh -8.8709 eV SCC (total) 0 d, 0 h, 0 min, 0.139 sec SCC setup ... 0 min, 0.004 sec ( 2.560%) Dispersion ... 0 min, 0.003 sec ( 2.296%) classical contributions ... 0 min, 0.000 sec ( 0.242%) integral evaluation ... 0 min, 0.015 sec ( 10.885%) iterations ... 0 min, 0.050 sec ( 36.242%) molecular gradient ... 0 min, 0.065 sec ( 46.648%) printout ... 0 min, 0.002 sec ( 1.102%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.156597881015 Eh :: :: total w/o Gsasa/hb -165.113149223984 Eh :: :: gradient norm 0.098941391749 Eh/a0 :: :: HOMO-LUMO gap 0.105370465146 eV :: ::.................................................:: :: SCC energy -167.158728227416 Eh :: :: -> isotropic ES 0.292515836553 Eh :: :: -> anisotropic ES -0.002243495225 Eh :: :: -> anisotropic XC 0.109443675531 Eh :: :: -> dispersion -0.157140403538 Eh :: :: -> Gsolv -0.089551909728 Eh :: :: -> Gelec -0.046103252697 Eh :: :: -> Gsasa -0.047972536903 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.991106186725 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000053 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : 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 9.9069807367836837E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010068 0.010134 0.010274 0.010300 0.010449 0.010491 0.010620 0.010740 0.010948 0.010993 0.011170 Highest eigenvalues 2.133542 2.135155 2.141581 2.311093 2.319371 2.341726 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -167.1587282 -0.167159E+03 0.244E-05 0.11 0.0 T 2 -167.1587282 0.853504E-09 0.757E-05 0.11 134.1 T 3 -167.1587282 -0.909779E-09 0.163E-05 0.11 622.9 T SCC iter. ... 0 min, 0.043 sec gradient ... 0 min, 0.064 sec * total energy : -165.1565979 Eh change -0.3717560E-10 Eh gradient norm : 0.0989413 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4257975 α lambda -0.2655550E-01 maximum displ.: 0.1117460 α in ANC's #74, #58, #71, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -167.2661909 -0.167266E+03 0.266E-01 0.09 0.0 T 2 -167.2523941 0.137968E-01 0.605E-01 0.25 1.0 T 3 -167.2693234 -0.169293E-01 0.146E-01 0.11 1.0 T 4 -167.2661986 0.312474E-02 0.187E-01 0.07 1.0 T 5 -167.2691507 -0.295212E-02 0.121E-01 0.12 1.0 T 6 -167.2700673 -0.916580E-03 0.480E-02 0.11 1.0 T 7 -167.2701076 -0.402792E-04 0.322E-02 0.10 1.0 T 8 -167.2702090 -0.101388E-03 0.207E-02 0.11 1.0 T 9 -167.2702524 -0.434357E-04 0.100E-02 0.11 1.0 T 10 -167.2702517 0.704916E-06 0.972E-03 0.10 1.0 T 11 -167.2702582 -0.645738E-05 0.249E-03 0.10 4.1 T 12 -167.2702587 -0.495363E-06 0.114E-03 0.10 8.9 T 13 -167.2702588 -0.113288E-06 0.420E-04 0.10 24.2 T 14 -167.2702588 0.326554E-08 0.338E-04 0.10 30.0 T SCC iter. ... 0 min, 0.185 sec gradient ... 0 min, 0.064 sec * total energy : -165.1762869 Eh change -0.1968897E-01 Eh gradient norm : 0.0499028 Eh/α predicted -0.1568814E-01 ( -20.32%) displ. norm : 0.5462107 α lambda -0.1580919E-01 maximum displ.: 0.1952184 α in ANC's #60, #74, #71, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -167.3409302 -0.167341E+03 0.375E-01 0.10 0.0 T 2 -167.3326405 0.828971E-02 0.594E-01 0.21 1.0 T 3 -167.3406032 -0.796266E-02 0.372E-01 0.06 1.0 T 4 -167.3466772 -0.607398E-02 0.158E-01 0.15 1.0 T 5 -167.3477639 -0.108675E-02 0.748E-02 0.10 1.0 T 6 -167.3478414 -0.775231E-04 0.537E-02 0.10 1.0 T 7 -167.3479737 -0.132282E-03 0.324E-02 0.10 1.0 T 8 -167.3480876 -0.113889E-03 0.137E-02 0.11 1.0 T 9 -167.3480848 0.275566E-05 0.131E-02 0.11 1.0 T 10 -167.3481019 -0.170085E-04 0.430E-03 0.11 2.4 T 11 -167.3481031 -0.121082E-05 0.282E-03 0.11 3.6 T 12 -167.3481030 0.110717E-06 0.180E-03 0.11 5.6 T 13 -167.3481032 -0.268914E-06 0.413E-04 0.11 24.6 T 14 -167.3481032 -0.904220E-08 0.221E-04 0.11 46.0 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.064 sec * total energy : -165.1845495 Eh change -0.8262612E-02 Eh gradient norm : 0.0266097 Eh/α predicted -0.1026290E-01 ( 24.21%) displ. norm : 0.3024882 α lambda -0.2960074E-02 maximum displ.: 0.0940432 α in ANC's #15, #35, #17, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -167.3401314 -0.167340E+03 0.143E-01 0.08 0.0 T 2 -167.3329739 0.715750E-02 0.410E-01 0.27 1.0 T 3 -167.3398076 -0.683362E-02 0.135E-01 0.15 1.0 T 4 -167.3413827 -0.157512E-02 0.578E-02 0.09 1.0 T 5 -167.3414773 -0.945807E-04 0.527E-02 0.11 1.0 T 6 -167.3415638 -0.865799E-04 0.332E-02 0.10 1.0 T 7 -167.3417147 -0.150883E-03 0.146E-02 0.10 1.0 T 8 -167.3417410 -0.262456E-04 0.616E-03 0.10 1.6 T 9 -167.3417438 -0.278048E-05 0.312E-03 0.10 3.3 T 10 -167.3417439 -0.191808E-06 0.200E-03 0.10 5.1 T 11 -167.3417440 -0.640001E-07 0.192E-03 0.10 5.3 T 12 -167.3417444 -0.338429E-06 0.448E-04 0.10 22.7 T 13 -167.3417444 0.494254E-10 0.357E-04 0.10 28.5 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.064 sec * total energy : -165.1865891 Eh change -0.2039678E-02 Eh gradient norm : 0.0112200 Eh/α predicted -0.1615643E-02 ( -20.79%) displ. norm : 0.5175028 α lambda -0.2641830E-02 maximum displ.: 0.1681560 α in ANC's #15, #20, #12, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -167.3307971 -0.167331E+03 0.234E-01 0.07 0.0 T 2 -167.3216499 0.914728E-02 0.559E-01 0.31 1.0 T 3 -167.3312703 -0.962047E-02 0.141E-01 0.15 1.0 T 4 -167.3315520 -0.281635E-03 0.114E-01 0.08 1.0 T 5 -167.3325422 -0.990258E-03 0.930E-02 0.11 1.0 T 6 -167.3331991 -0.656902E-03 0.313E-02 0.10 1.0 T 7 -167.3332124 -0.132558E-04 0.210E-02 0.09 1.0 T 8 -167.3332833 -0.708858E-04 0.686E-03 0.11 1.5 T 9 -167.3332881 -0.478523E-05 0.474E-03 0.10 2.1 T 10 -167.3332871 0.920434E-06 0.466E-03 0.11 2.2 T 11 -167.3332887 -0.156556E-05 0.201E-03 0.11 5.0 T 12 -167.3332890 -0.323159E-06 0.504E-04 0.11 20.1 T 13 -167.3332891 -0.258325E-07 0.253E-04 0.10 40.1 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.064 sec * total energy : -165.1882903 Eh change -0.1701198E-02 Eh gradient norm : 0.0118771 Eh/α predicted -0.1674677E-02 ( -1.56%) displ. norm : 0.5842397 α lambda -0.2244600E-02 maximum displ.: 0.2111493 α in ANC's #15, #12, #13, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -167.3320337 -0.167332E+03 0.216E-01 0.07 0.0 T 2 -167.3216852 0.103485E-01 0.475E-01 0.32 1.0 T 3 -167.3318033 -0.101181E-01 0.157E-01 0.17 1.0 T 4 -167.3269895 0.481371E-02 0.253E-01 0.06 1.0 T 5 -167.3340934 -0.710387E-02 0.105E-01 0.08 1.0 T 6 -167.3343751 -0.281717E-03 0.710E-02 0.12 1.0 T 7 -167.3347017 -0.326548E-03 0.621E-02 0.12 1.0 T 8 -167.3350301 -0.328403E-03 0.285E-02 0.11 1.0 T 9 -167.3351141 -0.840466E-04 0.123E-02 0.11 1.0 T 10 -167.3351267 -0.126197E-04 0.468E-03 0.10 2.2 T 11 -167.3351277 -0.944911E-06 0.173E-03 0.10 5.9 T 12 -167.3351277 0.627807E-08 0.708E-04 0.10 14.3 T 13 -167.3351277 -0.518572E-07 0.448E-04 0.10 22.7 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.064 sec * total energy : -165.1889406 Eh change -0.6502232E-03 Eh gradient norm : 0.0213887 Eh/α predicted -0.1505383E-02 ( 131.52%) displ. norm : 0.3535590 α lambda -0.1983136E-02 maximum displ.: 0.1567668 α in ANC's #12, #15, #13, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -167.3424682 -0.167342E+03 0.150E-01 0.09 0.0 T 2 -167.3374897 0.497855E-02 0.352E-01 0.18 1.0 T 3 -167.3427783 -0.528869E-02 0.841E-02 0.10 1.0 T 4 -167.3424859 0.292473E-03 0.819E-02 0.09 1.0 T 5 -167.3423059 0.179967E-03 0.654E-02 0.10 1.0 T 6 -167.3430303 -0.724400E-03 0.129E-02 0.10 1.0 T 7 -167.3430382 -0.784186E-05 0.887E-03 0.10 1.1 T 8 -167.3430427 -0.457551E-05 0.636E-03 0.10 1.6 T 9 -167.3430477 -0.497179E-05 0.243E-03 0.10 4.2 T 10 -167.3430480 -0.349917E-06 0.118E-03 0.10 8.6 T 11 -167.3430481 -0.945594E-07 0.579E-04 0.10 17.5 T 12 -167.3430482 -0.850480E-08 0.222E-04 0.10 45.7 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.064 sec * total energy : -165.1903008 Eh change -0.1360254E-02 Eh gradient norm : 0.0115844 Eh/α predicted -0.1115519E-02 ( -17.99%) displ. norm : 0.4596463 α lambda -0.1397517E-02 maximum displ.: 0.2235165 α in ANC's #12, #15, #13, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -167.3455580 -0.167346E+03 0.117E-01 0.09 0.0 T 2 -167.3429184 0.263957E-02 0.238E-01 0.15 1.0 T 3 -167.3451916 -0.227319E-02 0.109E-01 0.10 1.0 T 4 -167.3456692 -0.477632E-03 0.537E-02 0.10 1.0 T 5 -167.3454243 0.244914E-03 0.521E-02 0.11 1.0 T 6 -167.3458265 -0.402165E-03 0.183E-02 0.09 1.0 T 7 -167.3458783 -0.517587E-04 0.527E-03 0.10 1.9 T 8 -167.3458783 -0.677539E-07 0.366E-03 0.10 2.8 T 9 -167.3458784 -0.317598E-07 0.321E-03 0.10 3.2 T 10 -167.3458798 -0.149262E-05 0.136E-03 0.10 7.5 T 11 -167.3458800 -0.162964E-06 0.433E-04 0.10 23.4 T 12 -167.3458800 -0.124190E-07 0.255E-04 0.10 39.8 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.064 sec * total energy : -165.1912729 Eh change -0.9721217E-03 Eh gradient norm : 0.0091077 Eh/α predicted -0.8463919E-03 ( -12.93%) displ. norm : 0.5579605 α lambda -0.1094696E-02 maximum displ.: 0.2711389 α in ANC's #12, #15, #7, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -167.3488952 -0.167349E+03 0.116E-01 0.08 0.0 T 2 -167.3437432 0.515200E-02 0.307E-01 0.19 1.0 T 3 -167.3492818 -0.553860E-02 0.620E-02 0.13 1.0 T 4 -167.3486240 0.657816E-03 0.745E-02 0.07 1.0 T 5 -167.3491496 -0.525617E-03 0.588E-02 0.12 1.0 T 6 -167.3495351 -0.385474E-03 0.180E-02 0.11 1.0 T 7 -167.3495608 -0.256679E-04 0.954E-03 0.10 1.1 T 8 -167.3495690 -0.821364E-05 0.399E-03 0.10 2.5 T 9 -167.3495710 -0.202339E-05 0.163E-03 0.10 6.2 T 10 -167.3495713 -0.295586E-06 0.817E-04 0.10 12.4 T 11 -167.3495713 -0.304344E-07 0.449E-04 0.10 22.6 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.065 sec * total energy : -165.1921535 Eh change -0.8805636E-03 Eh gradient norm : 0.0072809 Eh/α predicted -0.7177490E-03 ( -18.49%) displ. norm : 0.5906811 α lambda -0.1028124E-02 maximum displ.: 0.2892775 α in ANC's #12, #15, #7, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -167.3503964 -0.167350E+03 0.110E-01 0.08 0.0 T 2 -167.3464093 0.398717E-02 0.241E-01 0.18 1.0 T 3 -167.3505691 -0.415978E-02 0.754E-02 0.13 1.0 T 4 -167.3488721 0.169694E-02 0.107E-01 0.06 1.0 T 5 -167.3506036 -0.173152E-02 0.607E-02 0.13 1.0 T 6 -167.3509504 -0.346792E-03 0.253E-02 0.11 1.0 T 7 -167.3510170 -0.665859E-04 0.961E-03 0.11 1.1 T 8 -167.3510232 -0.619341E-05 0.613E-03 0.11 1.7 T 9 -167.3510276 -0.443602E-05 0.223E-03 0.10 4.6 T 10 -167.3510275 0.192269E-06 0.176E-03 0.10 5.8 T 11 -167.3510278 -0.358205E-06 0.488E-04 0.10 20.8 T 12 -167.3510278 0.947287E-08 0.474E-04 0.10 21.4 T SCC iter. ... 0 min, 0.158 sec gradient ... 0 min, 0.065 sec * total energy : -165.1929366 Eh change -0.7831442E-03 Eh gradient norm : 0.0064588 Eh/α predicted -0.6934250E-03 ( -11.46%) displ. norm : 0.5088969 α lambda -0.6816683E-03 maximum displ.: 0.2408714 α in ANC's #12, #15, #7, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -167.3486925 -0.167349E+03 0.865E-02 0.10 0.0 T 2 -167.3478426 0.849880E-03 0.117E-01 0.14 1.0 T 3 -167.3480844 -0.241765E-03 0.965E-02 0.08 1.0 T 4 -167.3486035 -0.519109E-03 0.839E-02 0.12 1.0 T 5 -167.3486923 -0.888577E-04 0.388E-02 0.12 1.0 T 6 -167.3488353 -0.142922E-03 0.607E-03 0.10 1.7 T 7 -167.3488355 -0.281512E-06 0.370E-03 0.11 2.7 T 8 -167.3488353 0.219950E-06 0.340E-03 0.10 3.0 T 9 -167.3488368 -0.144128E-05 0.163E-03 0.11 6.2 T 10 -167.3488371 -0.322588E-06 0.798E-04 0.10 12.7 T 11 -167.3488371 -0.541093E-07 0.385E-04 0.10 26.4 T SCC iter. ... 0 min, 0.147 sec gradient ... 0 min, 0.065 sec * total energy : -165.1934058 Eh change -0.4691153E-03 Eh gradient norm : 0.0066339 Eh/α predicted -0.4291047E-03 ( -8.53%) displ. norm : 0.3480567 α lambda -0.3537798E-03 maximum displ.: 0.1484170 α in ANC's #12, #7, #3, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -167.3481627 -0.167348E+03 0.602E-02 0.10 0.0 T 2 -167.3475650 0.597693E-03 0.891E-02 0.14 1.0 T 3 -167.3478971 -0.332141E-03 0.685E-02 0.09 1.0 T 4 -167.3482021 -0.305030E-03 0.438E-02 0.11 1.0 T 5 -167.3481858 0.163519E-04 0.220E-02 0.11 1.0 T 6 -167.3482287 -0.429043E-04 0.721E-03 0.10 1.4 T 7 -167.3482349 -0.616529E-05 0.326E-03 0.11 3.1 T 8 -167.3482361 -0.126804E-05 0.167E-03 0.10 6.1 T 9 -167.3482362 -0.115633E-06 0.110E-03 0.10 9.2 T 10 -167.3482363 -0.827222E-07 0.363E-04 0.10 27.9 T 11 -167.3482363 0.128296E-09 0.265E-04 0.10 38.4 T SCC iter. ... 0 min, 0.146 sec gradient ... 0 min, 0.065 sec * total energy : -165.1936578 Eh change -0.2520588E-03 Eh gradient norm : 0.0049046 Eh/α predicted -0.1983230E-03 ( -21.32%) displ. norm : 0.2959496 α lambda -0.2718403E-03 maximum displ.: 0.1168614 α in ANC's #3, #19, #7, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -167.3490415 -0.167349E+03 0.529E-02 0.11 0.0 T 2 -167.3487327 0.308780E-03 0.811E-02 0.09 1.0 T 3 -167.3489937 -0.261033E-03 0.501E-02 0.11 1.0 T 4 -167.3489770 0.167710E-04 0.430E-02 0.10 1.0 T 5 -167.3488800 0.969650E-04 0.379E-02 0.12 1.0 T 6 -167.3490740 -0.194009E-03 0.444E-03 0.10 2.3 T 7 -167.3490753 -0.133319E-05 0.253E-03 0.10 4.0 T 8 -167.3490759 -0.546360E-06 0.157E-03 0.10 6.5 T 9 -167.3490761 -0.163765E-06 0.970E-04 0.10 10.5 T 10 -167.3490762 -0.113339E-06 0.503E-04 0.10 20.2 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -165.1938541 Eh change -0.1962976E-03 Eh gradient norm : 0.0039841 Eh/α predicted -0.1478266E-03 ( -24.69%) displ. norm : 0.3007436 α lambda -0.2158214E-03 maximum displ.: 0.1234727 α in ANC's #3, #19, #7, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -167.3485011 -0.167349E+03 0.557E-02 0.10 0.0 T 2 -167.3484021 0.990135E-04 0.520E-02 0.11 1.0 T 3 -167.3483447 0.574527E-04 0.528E-02 0.09 1.0 T 4 -167.3483103 0.343890E-04 0.388E-02 0.12 1.0 T 5 -167.3484467 -0.136456E-03 0.370E-02 0.09 1.0 T 6 -167.3485284 -0.816484E-04 0.570E-03 0.10 1.8 T 7 -167.3485295 -0.113165E-05 0.331E-03 0.10 3.1 T 8 -167.3485305 -0.992916E-06 0.208E-03 0.10 4.9 T 9 -167.3485308 -0.315647E-06 0.761E-04 0.10 13.3 T 10 -167.3485308 0.347802E-07 0.609E-04 0.10 16.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -165.1940140 Eh change -0.1598517E-03 Eh gradient norm : 0.0037302 Eh/α predicted -0.1176718E-03 ( -26.39%) displ. norm : 0.3045435 α lambda -0.1903747E-03 maximum displ.: 0.1238899 α in ANC's #3, #4, #19, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -167.3494392 -0.167349E+03 0.579E-02 0.10 0.0 T 2 -167.3492085 0.230696E-03 0.791E-02 0.10 1.0 T 3 -167.3493890 -0.180530E-03 0.565E-02 0.11 1.0 T 4 -167.3493101 0.789128E-04 0.452E-02 0.09 1.0 T 5 -167.3492339 0.762311E-04 0.415E-02 0.12 1.0 T 6 -167.3494750 -0.241154E-03 0.470E-03 0.10 2.2 T 7 -167.3494764 -0.138453E-05 0.316E-03 0.10 3.2 T 8 -167.3494771 -0.668781E-06 0.224E-03 0.10 4.5 T 9 -167.3494777 -0.596383E-06 0.816E-04 0.10 12.4 T 10 -167.3494777 0.936248E-08 0.595E-04 0.10 17.1 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -165.1941567 Eh change -0.1427512E-03 Eh gradient norm : 0.0042526 Eh/α predicted -0.1040166E-03 ( -27.13%) displ. norm : 0.3120375 α lambda -0.1704433E-03 maximum displ.: 0.1338758 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -167.3492831 -0.167349E+03 0.541E-02 0.10 0.0 T 2 -167.3490399 0.243190E-03 0.589E-02 0.12 1.0 T 3 -167.3488028 0.237152E-03 0.630E-02 0.08 1.0 T 4 -167.3490368 -0.234053E-03 0.765E-02 0.12 1.0 T 5 -167.3491489 -0.112069E-03 0.313E-02 0.12 1.0 T 6 -167.3493098 -0.160895E-03 0.867E-03 0.10 1.2 T 7 -167.3493155 -0.573338E-05 0.339E-03 0.10 3.0 T 8 -167.3493168 -0.122657E-05 0.203E-03 0.10 5.0 T 9 -167.3493171 -0.370340E-06 0.928E-04 0.10 10.9 T 10 -167.3493171 0.516901E-07 0.643E-04 0.10 15.8 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -165.1942854 Eh change -0.1286336E-03 Eh gradient norm : 0.0039910 Eh/α predicted -0.9352458E-04 ( -27.29%) displ. norm : 0.2875726 α lambda -0.1451633E-03 maximum displ.: 0.1409697 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -167.3508420 -0.167351E+03 0.451E-02 0.10 0.0 T 2 -167.3507355 0.106461E-03 0.463E-02 0.12 1.0 T 3 -167.3505934 0.142135E-03 0.442E-02 0.08 1.0 T 4 -167.3505937 -0.301678E-06 0.614E-02 0.12 1.0 T 5 -167.3507554 -0.161764E-03 0.226E-02 0.11 1.0 T 6 -167.3508516 -0.961450E-04 0.859E-03 0.10 1.2 T 7 -167.3508576 -0.604812E-05 0.236E-03 0.10 4.3 T 8 -167.3508580 -0.418071E-06 0.160E-03 0.10 6.3 T 9 -167.3508583 -0.230822E-06 0.740E-04 0.10 13.7 T 10 -167.3508583 -0.120061E-07 0.355E-04 0.10 28.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -165.1943912 Eh change -0.1058180E-03 Eh gradient norm : 0.0031527 Eh/α predicted -0.7858826E-04 ( -25.73%) displ. norm : 0.2291546 α lambda -0.9556209E-04 maximum displ.: 0.1321440 α in ANC's #4, #3, #7, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -167.3507126 -0.167351E+03 0.390E-02 0.09 0.0 T 2 -167.3503970 0.315546E-03 0.628E-02 0.12 1.0 T 3 -167.3506006 -0.203607E-03 0.452E-02 0.09 1.0 T 4 -167.3507327 -0.132065E-03 0.221E-02 0.10 1.0 T 5 -167.3507258 0.691173E-05 0.103E-02 0.10 1.0 T 6 -167.3507400 -0.142033E-04 0.317E-03 0.10 3.2 T 7 -167.3507408 -0.804360E-06 0.166E-03 0.10 6.1 T 8 -167.3507408 0.214729E-07 0.137E-03 0.10 7.4 T 9 -167.3507409 -0.173151E-06 0.816E-04 0.10 12.4 T 10 -167.3507410 -0.676661E-07 0.249E-04 0.10 40.7 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -165.1944632 Eh change -0.7198856E-04 Eh gradient norm : 0.0026491 Eh/α predicted -0.5029321E-04 ( -30.14%) displ. norm : 0.1703595 α lambda -0.7561069E-04 maximum displ.: 0.1084035 α in ANC's #4, #3, #1, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -167.3518017 -0.167352E+03 0.351E-02 0.10 0.0 T 2 -167.3517491 0.525545E-04 0.356E-02 0.09 1.0 T 3 -167.3517326 0.165118E-04 0.294E-02 0.11 1.0 T 4 -167.3516613 0.713588E-04 0.420E-02 0.09 1.0 T 5 -167.3518108 -0.149498E-03 0.175E-02 0.10 1.0 T 6 -167.3518143 -0.347872E-05 0.171E-03 0.10 6.0 T 7 -167.3518135 0.749320E-06 0.227E-03 0.10 4.5 T 8 -167.3518143 -0.795446E-06 0.906E-04 0.10 11.2 T 9 -167.3518144 -0.850717E-07 0.662E-04 0.10 15.3 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.065 sec * total energy : -165.1945214 Eh change -0.5824390E-04 Eh gradient norm : 0.0029639 Eh/α predicted -0.3890341E-04 ( -33.21%) displ. norm : 0.1668533 α lambda -0.7327613E-04 maximum displ.: 0.1122081 α in ANC's #4, #1, #3, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -167.3513142 -0.167351E+03 0.369E-02 0.10 0.0 T 2 -167.3512350 0.792137E-04 0.460E-02 0.11 1.0 T 3 -167.3512548 -0.198147E-04 0.382E-02 0.09 1.0 T 4 -167.3512694 -0.145443E-04 0.281E-02 0.11 1.0 T 5 -167.3512783 -0.895779E-05 0.215E-02 0.09 1.0 T 6 -167.3513308 -0.524941E-04 0.213E-03 0.10 4.8 T 7 -167.3513303 0.497161E-06 0.214E-03 0.10 4.7 T 8 -167.3513308 -0.514550E-06 0.131E-03 0.10 7.7 T 9 -167.3513310 -0.208882E-06 0.568E-04 0.10 17.9 T 10 -167.3513311 -0.169893E-07 0.318E-04 0.10 31.9 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -165.1945784 Eh change -0.5697153E-04 Eh gradient norm : 0.0025247 Eh/α predicted -0.3766134E-04 ( -33.89%) displ. norm : 0.1736856 α lambda -0.6909174E-04 maximum displ.: 0.1149541 α in ANC's #4, #1, #3, ... * RMSD in coord.: 0.5263068 α energy gain -0.3798050E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8935527461235066E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010089 0.010223 0.010364 0.010443 0.010622 0.010684 0.010738 0.010988 0.011228 0.011409 0.011587 Highest eigenvalues 2.250656 2.251862 2.264510 2.365903 2.383975 2.457576 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -167.3510473 -0.167351E+03 0.360E-02 0.10 0.0 T 2 -167.3509135 0.133764E-03 0.420E-02 0.09 1.0 T 3 -167.3508833 0.302876E-04 0.388E-02 0.12 1.0 T 4 -167.3510168 -0.133569E-03 0.347E-02 0.09 1.0 T 5 -167.3510550 -0.381645E-04 0.165E-02 0.10 1.0 T 6 -167.3510655 -0.105506E-04 0.196E-03 0.10 5.2 T 7 -167.3510655 0.406354E-07 0.152E-03 0.10 6.7 T 8 -167.3510655 0.261119E-07 0.120E-03 0.10 8.4 T 9 -167.3510656 -0.127785E-06 0.671E-04 0.10 15.1 T 10 -167.3510657 -0.786766E-07 0.271E-04 0.10 37.5 T SCC iter. ... 0 min, 0.133 sec gradient ... 0 min, 0.065 sec * total energy : -165.1946330 Eh change -0.5460047E-04 Eh gradient norm : 0.0028100 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0411481 α lambda -0.1852155E-04 maximum displ.: 0.0285196 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -167.3510965 -0.167351E+03 0.788E-03 0.10 0.0 T 2 -167.3510912 0.531365E-05 0.118E-02 0.10 1.0 T 3 -167.3510938 -0.252019E-05 0.768E-03 0.10 1.3 T 4 -167.3510924 0.139155E-05 0.682E-03 0.10 1.5 T 5 -167.3510966 -0.423453E-05 0.215E-03 0.10 4.7 T 6 -167.3510971 -0.536550E-06 0.128E-03 0.10 8.0 T 7 -167.3510974 -0.228565E-06 0.349E-04 0.10 29.1 T 8 -167.3510974 -0.296191E-08 0.255E-04 0.10 39.7 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.065 sec * total energy : -165.1946577 Eh change -0.2468365E-04 Eh gradient norm : 0.0015457 Eh/α predicted -0.1415493E-04 ( -42.65%) displ. norm : 0.1894088 α lambda -0.6328138E-04 maximum displ.: 0.1230921 α in ANC's #5, #4, #11, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -167.3507632 -0.167351E+03 0.316E-02 0.10 0.0 T 2 -167.3507442 0.190612E-04 0.320E-02 0.10 1.0 T 3 -167.3507456 -0.143554E-05 0.254E-02 0.10 1.0 T 4 -167.3507045 0.410723E-04 0.338E-02 0.11 1.0 T 5 -167.3507632 -0.586385E-04 0.746E-03 0.10 1.4 T 6 -167.3507665 -0.332694E-05 0.556E-03 0.10 1.8 T 7 -167.3507709 -0.441868E-05 0.157E-03 0.10 6.5 T 8 -167.3507711 -0.188310E-06 0.112E-03 0.10 9.0 T 9 -167.3507712 -0.101705E-06 0.621E-04 0.10 16.4 T 10 -167.3507712 -0.127889E-07 0.259E-04 0.10 39.1 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -165.1947108 Eh change -0.5312856E-04 Eh gradient norm : 0.0028285 Eh/α predicted -0.3214622E-04 ( -39.49%) displ. norm : 0.0688478 α lambda -0.2529000E-04 maximum displ.: 0.0465694 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -167.3507669 -0.167351E+03 0.197E-02 0.10 0.0 T 2 -167.3507637 0.324958E-05 0.174E-02 0.10 1.0 T 3 -167.3507623 0.135190E-05 0.112E-02 0.10 1.0 T 4 -167.3507274 0.349412E-04 0.156E-02 0.09 1.0 T 5 -167.3507635 -0.361171E-04 0.903E-03 0.10 1.1 T 6 -167.3507692 -0.570782E-05 0.123E-03 0.10 8.3 T 7 -167.3507693 -0.102404E-06 0.934E-04 0.10 10.9 T 8 -167.3507694 -0.629728E-07 0.377E-04 0.10 26.9 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.065 sec * total energy : -165.1947270 Eh change -0.1618184E-04 Eh gradient norm : 0.0027157 Eh/α predicted -0.1270752E-04 ( -21.47%) displ. norm : 0.0919187 α lambda -0.3514507E-04 maximum displ.: 0.0617597 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -167.3510072 -0.167351E+03 0.141E-02 0.10 0.0 T 2 -167.3510024 0.486589E-05 0.130E-02 0.10 1.0 T 3 -167.3509983 0.404901E-05 0.104E-02 0.10 1.0 T 4 -167.3509652 0.330983E-04 0.191E-02 0.09 1.0 T 5 -167.3510052 -0.399869E-04 0.561E-03 0.10 1.8 T 6 -167.3510083 -0.306196E-05 0.110E-03 0.10 9.2 T 7 -167.3510084 -0.158383E-06 0.424E-04 0.10 23.9 T 8 -167.3510084 -0.352841E-08 0.297E-04 0.10 34.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.065 sec * total energy : -165.1947564 Eh change -0.2946779E-04 Eh gradient norm : 0.0018744 Eh/α predicted -0.1772118E-04 ( -39.86%) displ. norm : 0.2360188 α lambda -0.4799187E-04 maximum displ.: 0.1555212 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -167.3510032 -0.167351E+03 0.386E-02 0.10 0.0 T 2 -167.3509903 0.128845E-04 0.381E-02 0.10 1.0 T 3 -167.3509962 -0.596315E-05 0.231E-02 0.10 1.0 T 4 -167.3509621 0.341030E-04 0.379E-02 0.11 1.0 T 5 -167.3509948 -0.326230E-04 0.970E-03 0.10 1.0 T 6 -167.3510073 -0.125937E-04 0.352E-03 0.10 2.9 T 7 -167.3510092 -0.190043E-05 0.135E-03 0.10 7.5 T 8 -167.3510094 -0.129422E-06 0.701E-04 0.10 14.5 T 9 -167.3510094 -0.242843E-07 0.352E-04 0.10 28.9 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.065 sec * total energy : -165.1948061 Eh change -0.4964860E-04 Eh gradient norm : 0.0022767 Eh/α predicted -0.2459997E-04 ( -50.45%) displ. norm : 0.1306145 α lambda -0.2949173E-04 maximum displ.: 0.0867153 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -167.3509149 -0.167351E+03 0.203E-02 0.10 0.0 T 2 -167.3509111 0.377912E-05 0.196E-02 0.10 1.0 T 3 -167.3509125 -0.134545E-05 0.144E-02 0.10 1.0 T 4 -167.3509088 0.368598E-05 0.176E-02 0.10 1.0 T 5 -167.3509107 -0.191901E-05 0.580E-03 0.10 1.8 T 6 -167.3509162 -0.546836E-05 0.142E-03 0.10 7.1 T 7 -167.3509164 -0.253499E-06 0.614E-04 0.10 16.5 T 8 -167.3509165 -0.166936E-07 0.374E-04 0.10 27.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.065 sec * total energy : -165.1948326 Eh change -0.2652897E-04 Eh gradient norm : 0.0020732 Eh/α predicted -0.1499757E-04 ( -43.47%) displ. norm : 0.1977876 α lambda -0.4729658E-04 maximum displ.: 0.1289249 α in ANC's #5, #4, #2, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -167.3508002 -0.167351E+03 0.321E-02 0.10 0.0 T 2 -167.3507846 0.156366E-04 0.358E-02 0.10 1.0 T 3 -167.3507852 -0.591859E-06 0.261E-02 0.10 1.0 T 4 -167.3507721 0.131039E-04 0.258E-02 0.11 1.0 T 5 -167.3507775 -0.544486E-05 0.139E-02 0.10 1.0 T 6 -167.3508039 -0.264200E-04 0.223E-03 0.10 4.5 T 7 -167.3508045 -0.607309E-06 0.977E-04 0.10 10.4 T 8 -167.3508046 -0.553697E-07 0.605E-04 0.10 16.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.065 sec * total energy : -165.1948737 Eh change -0.4103971E-04 Eh gradient norm : 0.0015036 Eh/α predicted -0.2457812E-04 ( -40.11%) displ. norm : 0.4163414 α lambda -0.5618396E-04 maximum displ.: 0.2697647 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -167.3501087 -0.167350E+03 0.672E-02 0.10 0.0 T 2 -167.3500316 0.770315E-04 0.761E-02 0.11 1.0 T 3 -167.3500338 -0.216531E-05 0.563E-02 0.09 1.0 T 4 -167.3499843 0.495183E-04 0.530E-02 0.12 1.0 T 5 -167.3500168 -0.325469E-04 0.290E-02 0.09 1.0 T 6 -167.3501254 -0.108581E-03 0.526E-03 0.10 1.9 T 7 -167.3501285 -0.309496E-05 0.234E-03 0.10 4.3 T 8 -167.3501289 -0.432544E-06 0.119E-03 0.10 8.5 T 9 -167.3501291 -0.120376E-06 0.779E-04 0.10 13.0 T 10 -167.3501291 -0.554633E-07 0.344E-04 0.10 29.6 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -165.1949362 Eh change -0.6252802E-04 Eh gradient norm : 0.0022226 Eh/α predicted -0.3025760E-04 ( -51.61%) displ. norm : 0.2088278 α lambda -0.3319836E-04 maximum displ.: 0.1359241 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -167.3503797 -0.167350E+03 0.334E-02 0.10 0.0 T 2 -167.3503452 0.345168E-04 0.424E-02 0.11 1.0 T 3 -167.3503485 -0.335405E-05 0.307E-02 0.09 1.0 T 4 -167.3503520 -0.343889E-05 0.241E-02 0.11 1.0 T 5 -167.3503555 -0.352306E-05 0.162E-02 0.09 1.0 T 6 -167.3503855 -0.300344E-04 0.217E-03 0.10 4.7 T 7 -167.3503859 -0.409262E-06 0.120E-03 0.10 8.5 T 8 -167.3503860 -0.102965E-06 0.610E-04 0.10 16.6 T 9 -167.3503861 -0.326841E-07 0.338E-04 0.10 30.0 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.065 sec * total energy : -165.1949661 Eh change -0.2995409E-04 Eh gradient norm : 0.0020697 Eh/α predicted -0.1732823E-04 ( -42.15%) displ. norm : 0.3022379 α lambda -0.5165270E-04 maximum displ.: 0.1954806 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -167.3508721 -0.167351E+03 0.479E-02 0.10 0.0 T 2 -167.3508041 0.679884E-04 0.599E-02 0.11 1.0 T 3 -167.3508005 0.363011E-05 0.445E-02 0.09 1.0 T 4 -167.3508109 -0.103815E-04 0.355E-02 0.11 1.0 T 5 -167.3508390 -0.281251E-04 0.205E-02 0.09 1.0 T 6 -167.3508834 -0.444282E-04 0.357E-03 0.10 2.8 T 7 -167.3508846 -0.116249E-05 0.176E-03 0.10 5.8 T 8 -167.3508848 -0.175107E-06 0.978E-04 0.10 10.4 T 9 -167.3508848 -0.929879E-07 0.475E-04 0.10 21.4 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.065 sec * total energy : -165.1950104 Eh change -0.4430538E-04 Eh gradient norm : 0.0013548 Eh/α predicted -0.2818912E-04 ( -36.38%) displ. norm : 0.5761822 α lambda -0.5690622E-04 maximum displ.: 0.3722243 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -167.3505279 -0.167351E+03 0.911E-02 0.09 0.0 T 2 -167.3500920 0.435939E-03 0.127E-01 0.12 1.0 T 3 -167.3501396 -0.476921E-04 0.924E-02 0.08 1.0 T 4 -167.3503918 -0.252174E-03 0.600E-02 0.12 1.0 T 5 -167.3504628 -0.709744E-04 0.330E-02 0.09 1.0 T 6 -167.3505741 -0.111354E-03 0.900E-03 0.10 1.1 T 7 -167.3505839 -0.975442E-05 0.300E-03 0.10 3.4 T 8 -167.3505840 -0.119705E-06 0.208E-03 0.10 4.9 T 9 -167.3505845 -0.447177E-06 0.799E-04 0.10 12.7 T 10 -167.3505845 -0.445882E-07 0.656E-04 0.10 15.5 T SCC iter. ... 0 min, 0.131 sec gradient ... 0 min, 0.065 sec * total energy : -165.1950704 Eh change -0.5992245E-04 Eh gradient norm : 0.0016437 Eh/α predicted -0.3265368E-04 ( -45.51%) displ. norm : 0.3246410 α lambda -0.2572148E-04 maximum displ.: 0.2106705 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -167.3514419 -0.167351E+03 0.491E-02 0.09 0.0 T 2 -167.3512444 0.197455E-03 0.720E-02 0.11 1.0 T 3 -167.3512875 -0.431260E-04 0.547E-02 0.08 1.0 T 4 -167.3514269 -0.139363E-03 0.284E-02 0.11 1.0 T 5 -167.3514297 -0.279169E-05 0.137E-02 0.09 1.0 T 6 -167.3514578 -0.280793E-04 0.480E-03 0.10 2.1 T 7 -167.3514614 -0.358152E-05 0.136E-03 0.10 7.5 T 8 -167.3514613 0.216435E-07 0.132E-03 0.10 7.7 T 9 -167.3514615 -0.175172E-06 0.580E-04 0.10 17.5 T 10 -167.3514615 -0.456924E-08 0.328E-04 0.10 31.0 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -165.1950998 Eh change -0.2943945E-04 Eh gradient norm : 0.0015269 Eh/α predicted -0.1346579E-04 ( -54.26%) displ. norm : 0.2967930 α lambda -0.2270752E-04 maximum displ.: 0.1913400 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -167.3515595 -0.167352E+03 0.426E-02 0.09 0.0 T 2 -167.3513113 0.248230E-03 0.689E-02 0.12 1.0 T 3 -167.3514383 -0.127015E-03 0.480E-02 0.09 1.0 T 4 -167.3515653 -0.127000E-03 0.231E-02 0.10 1.0 T 5 -167.3515720 -0.675223E-05 0.802E-03 0.09 1.3 T 6 -167.3515789 -0.688000E-05 0.345E-03 0.10 2.9 T 7 -167.3515805 -0.159145E-05 0.153E-03 0.10 6.6 T 8 -167.3515806 -0.113334E-06 0.129E-03 0.10 7.9 T 9 -167.3515809 -0.237691E-06 0.486E-04 0.10 20.9 T 10 -167.3515809 -0.793432E-08 0.198E-04 0.10 51.2 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.065 sec * total energy : -165.1951255 Eh change -0.2566963E-04 Eh gradient norm : 0.0011562 Eh/α predicted -0.1179944E-04 ( -54.03%) displ. norm : 0.2822562 α lambda -0.2152846E-04 maximum displ.: 0.1763843 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -167.3516558 -0.167352E+03 0.398E-02 0.09 0.0 T 2 -167.3513897 0.266089E-03 0.652E-02 0.11 1.0 T 3 -167.3515349 -0.145172E-03 0.472E-02 0.08 1.0 T 4 -167.3516695 -0.134637E-03 0.206E-02 0.10 1.0 T 5 -167.3516706 -0.114622E-05 0.119E-02 0.10 1.0 T 6 -167.3516801 -0.943868E-05 0.257E-03 0.10 4.0 T 7 -167.3516805 -0.397841E-06 0.114E-03 0.10 8.9 T 8 -167.3516805 -0.459705E-07 0.867E-04 0.10 11.7 T 9 -167.3516806 -0.931450E-07 0.369E-04 0.10 27.5 T SCC iter. ... 0 min, 0.120 sec gradient ... 0 min, 0.065 sec * total energy : -165.1951465 Eh change -0.2105503E-04 Eh gradient norm : 0.0009795 Eh/α predicted -0.1115002E-04 ( -47.04%) displ. norm : 0.2006810 α lambda -0.1327471E-04 maximum displ.: 0.1197961 α in ANC's #5, #2, #1, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -167.3513562 -0.167351E+03 0.264E-02 0.09 0.0 T 2 -167.3511766 0.179642E-03 0.485E-02 0.11 1.0 T 3 -167.3513166 -0.139991E-03 0.298E-02 0.09 1.0 T 4 -167.3513679 -0.513683E-04 0.140E-02 0.10 1.0 T 5 -167.3513661 0.182504E-05 0.991E-03 0.10 1.0 T 6 -167.3513717 -0.557531E-05 0.170E-03 0.10 6.0 T 7 -167.3513719 -0.179074E-06 0.772E-04 0.10 13.1 T 8 -167.3513719 -0.462687E-07 0.436E-04 0.10 23.3 T SCC iter. ... 0 min, 0.105 sec gradient ... 0 min, 0.065 sec * total energy : -165.1951596 Eh change -0.1310942E-04 Eh gradient norm : 0.0009579 Eh/α predicted -0.6758122E-05 ( -48.45%) displ. norm : 0.1377694 α lambda -0.1016848E-04 maximum displ.: 0.0699048 α in ANC's #5, #2, #12, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -167.3511892 -0.167351E+03 0.185E-02 0.09 0.0 T 2 -167.3511509 0.383408E-04 0.248E-02 0.10 1.0 T 3 -167.3511499 0.968456E-06 0.217E-02 0.09 1.0 T 4 -167.3511880 -0.381119E-04 0.132E-02 0.10 1.0 T 5 -167.3511872 0.764839E-06 0.817E-03 0.10 1.2 T 6 -167.3511933 -0.608704E-05 0.131E-03 0.10 7.7 T 7 -167.3511935 -0.180207E-06 0.558E-04 0.10 18.2 T 8 -167.3511935 -0.263192E-07 0.300E-04 0.10 33.8 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.065 sec * total energy : -165.1951710 Eh change -0.1137483E-04 Eh gradient norm : 0.0008617 Eh/α predicted -0.5128291E-05 ( -54.92%) displ. norm : 0.1322048 α lambda -0.1144876E-04 maximum displ.: 0.0516628 α in ANC's #4, #12, #5, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -167.3513791 -0.167351E+03 0.192E-02 0.09 0.0 T 2 -167.3513291 0.499827E-04 0.235E-02 0.10 1.0 T 3 -167.3513152 0.138721E-04 0.268E-02 0.09 1.0 T 4 -167.3513802 -0.650104E-04 0.156E-02 0.10 1.0 T 5 -167.3513804 -0.146980E-06 0.551E-03 0.10 1.8 T 6 -167.3513833 -0.292088E-05 0.153E-03 0.10 6.7 T 7 -167.3513834 -0.138998E-06 0.625E-04 0.10 16.3 T 8 -167.3513835 -0.348822E-07 0.331E-04 0.10 30.6 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.065 sec * total energy : -165.1951825 Eh change -0.1145453E-04 Eh gradient norm : 0.0008101 Eh/α predicted -0.5770919E-05 ( -49.62%) displ. norm : 0.0869173 α lambda -0.7321166E-05 maximum displ.: 0.0421032 α in ANC's #4, #7, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -167.3511769 -0.167351E+03 0.140E-02 0.10 0.0 T 2 -167.3511744 0.248871E-05 0.120E-02 0.10 1.0 T 3 -167.3511626 0.118180E-04 0.128E-02 0.09 1.0 T 4 -167.3511508 0.118386E-04 0.193E-02 0.10 1.0 T 5 -167.3511751 -0.242929E-04 0.363E-03 0.10 2.8 T 6 -167.3511775 -0.239253E-05 0.134E-03 0.10 7.6 T 7 -167.3511777 -0.253798E-06 0.424E-04 0.10 23.9 T 8 -167.3511777 -0.531372E-09 0.280E-04 0.10 36.3 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.065 sec * total energy : -165.1951899 Eh change -0.7419868E-05 Eh gradient norm : 0.0008661 Eh/α predicted -0.3677155E-05 ( -50.44%) displ. norm : 0.0712517 α lambda -0.5440818E-05 maximum displ.: 0.0365032 α in ANC's #4, #6, #7, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -167.3514522 -0.167351E+03 0.107E-02 0.09 0.0 T 2 -167.3514464 0.584582E-05 0.117E-02 0.10 1.0 T 3 -167.3514400 0.631847E-05 0.132E-02 0.09 1.0 T 4 -167.3514487 -0.865260E-05 0.100E-02 0.10 1.0 T 5 -167.3514528 -0.415807E-05 0.245E-03 0.10 4.1 T 6 -167.3514530 -0.172561E-06 0.588E-04 0.10 17.3 T 7 -167.3514530 -0.731254E-08 0.281E-04 0.10 36.2 T SCC iter. ... 0 min, 0.094 sec gradient ... 0 min, 0.065 sec * total energy : -165.1951963 Eh change -0.6438936E-05 Eh gradient norm : 0.0005923 Eh/α predicted -0.2728171E-05 ( -57.63%) displ. norm : 0.1084660 α lambda -0.6343211E-05 maximum displ.: 0.0439811 α in ANC's #4, #5, #2, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -167.3515315 -0.167352E+03 0.157E-02 0.09 0.0 T 2 -167.3515109 0.206016E-04 0.221E-02 0.10 1.0 T 3 -167.3515140 -0.308359E-05 0.177E-02 0.09 1.0 T 4 -167.3515287 -0.146745E-04 0.109E-02 0.10 1.0 T 5 -167.3515316 -0.291414E-05 0.560E-03 0.09 1.8 T 6 -167.3515333 -0.176350E-05 0.129E-03 0.10 7.8 T 7 -167.3515335 -0.180749E-06 0.611E-04 0.10 16.6 T 8 -167.3515336 -0.464144E-07 0.300E-04 0.10 33.9 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.065 sec * total energy : -165.1952034 Eh change -0.7077658E-05 Eh gradient norm : 0.0005531 Eh/α predicted -0.3189296E-05 ( -54.94%) displ. norm : 0.1301194 α lambda -0.4959666E-05 maximum displ.: 0.0596132 α in ANC's #5, #2, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -167.3515322 -0.167352E+03 0.175E-02 0.09 0.0 T 2 -167.3515172 0.149346E-04 0.214E-02 0.10 1.0 T 3 -167.3515083 0.894983E-05 0.201E-02 0.09 1.0 T 4 -167.3515222 -0.138812E-04 0.146E-02 0.10 1.0 T 5 -167.3515332 -0.110699E-04 0.391E-03 0.09 2.6 T 6 -167.3515336 -0.402184E-06 0.160E-03 0.10 6.4 T 7 -167.3515339 -0.298865E-06 0.673E-04 0.09 15.1 T 8 -167.3515340 -0.564500E-07 0.377E-04 0.10 26.9 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.065 sec * total energy : -165.1952087 Eh change -0.5311440E-05 Eh gradient norm : 0.0006132 Eh/α predicted -0.2500192E-05 ( -52.93%) displ. norm : 0.1274043 α lambda -0.4064899E-05 maximum displ.: 0.0613689 α in ANC's #5, #2, #4, ... * RMSD in coord.: 0.3915819 α energy gain -0.6303403E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.8988937277068676E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010123 0.010232 0.010348 0.010475 0.010633 0.010753 0.010795 0.011069 0.011225 0.011484 0.011635 Highest eigenvalues 2.251546 2.254033 2.266524 2.367556 2.380222 2.454876 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -167.3516770 -0.167352E+03 0.173E-02 0.09 0.0 T 2 -167.3516497 0.273266E-04 0.222E-02 0.10 1.0 T 3 -167.3516424 0.723720E-05 0.228E-02 0.09 1.0 T 4 -167.3516768 -0.343732E-04 0.109E-02 0.10 1.0 T 5 -167.3516785 -0.173402E-05 0.261E-03 0.09 3.9 T 6 -167.3516790 -0.479033E-06 0.143E-03 0.10 7.1 T 7 -167.3516793 -0.310920E-06 0.518E-04 0.09 19.6 T 8 -167.3516793 -0.146372E-07 0.403E-04 0.09 25.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.065 sec * total energy : -165.1952130 Eh change -0.4272999E-05 Eh gradient norm : 0.0004836 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0150465 α lambda -0.1736594E-05 maximum displ.: 0.0071366 α in ANC's #4, #25, #13, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 43 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0386151 Eh -24.2313 kcal/mol total RMSD : 0.7462113 a0 0.3949 Å total power (kW/mol): -2.3577664 (step) -10.2821 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 9.860 sec optimizer setup ... 0 min, 0.001 sec ( 0.012%) model hessian ... 0 min, 0.481 sec ( 4.880%) ANC generation ... 0 min, 0.028 sec ( 0.282%) coordinate transformation ... 0 min, 0.003 sec ( 0.029%) single point calculation ... 0 min, 9.242 sec ( 93.725%) optimization log ... 0 min, 0.021 sec ( 0.211%) hessian update ... 0 min, 0.004 sec ( 0.040%) rational function ... 0 min, 0.017 sec ( 0.176%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -2.26870176667015 3.31909525705581 7.17869627197974 Mo -2.20500765738457 2.22223646142545 5.58676074221044 N -2.85378836968690 0.59722104715551 6.38003410564881 C -1.97190952725276 -0.14651537598657 7.25900351888307 C -0.96135564163158 0.81324755674021 7.88556973618438 N -0.42239528985391 1.71434352357981 6.84510692222816 C 0.08594265377195 2.95448390046030 7.45480710002704 C -1.11562613538651 3.80354261597258 7.89943054964918 C 0.65315404959516 1.03923827436636 6.09049591858630 C 0.45777643090359 1.38872984906294 4.60800296033747 N -0.96123693235492 1.29894412617770 4.39340702460081 H -0.92290471359729 4.86800577569453 7.69409914955985 H -1.28533126940201 3.70838148281773 8.98351773896618 H 0.66248434639287 3.49188458302542 6.69709087679445 H 0.74333392369446 2.72582607341783 8.30302561864849 H 1.01656296403188 0.69414707604186 3.97284348997229 H 0.82395881613175 2.40775872387414 4.40060477816339 H 0.54084385380686 -0.04146871244943 6.20045066993028 H 1.64031534879446 1.33409126336103 6.45729464925100 H -2.52609321067630 -0.65258887320508 8.05966935949122 H -1.45816009452881 -0.92775378987409 6.67276086694310 H -1.48170113754629 1.41587260452686 8.63351513214350 H -0.14856254743924 0.26585262161302 8.37666600749715 C -3.52550310198186 3.83059422661051 7.64074342781910 C -3.96419050019901 5.04368610036190 6.80987573031290 O -4.51079910873532 4.54790152533448 5.59012481307450 C -4.25503088134915 5.20971643056793 4.46442098918012 O -3.51332876187806 6.17310954840162 4.40020702306573 C -5.05812742242195 4.70826413379604 3.32031265392023 N -6.24955391372774 4.21276843166831 3.62958786137886 C -7.06799712739991 3.93730558160907 2.61857676113379 N -6.88620127887092 4.20559196817670 1.35581096552109 C -5.67986570246748 4.71326448653475 1.00364829165216 C -5.42722028763428 5.02282426558011 -0.34432370023833 C -4.19773622446785 5.50169347115995 -0.71488947981660 C -3.18121920313717 5.67530114374927 0.23475308484153 C -3.40334480910259 5.40081762384614 1.55985523915624 C -4.66606656799566 4.94516860196190 1.97601709379533 C -1.42965755020705 0.45524770892558 3.32961573371875 C -1.77768410973333 1.28085187182630 2.07509108276356 O -2.58795823772248 2.40919490671136 2.40294589254948 C -3.75204269772819 2.11243528877517 3.10706554927893 O -3.64538166018992 2.17640179105524 4.37144666987513 C -4.91577293912190 1.62657077870184 2.46832040193329 N -5.83028384221475 1.12823454425598 3.33369561798108 C -6.92486699946496 0.59647296252811 2.82587422013463 N -7.25279392560596 0.45917787425831 1.56628018643282 C -6.36990679162352 0.95135996531484 0.65827018249088 C -6.67273540976064 0.82099415332262 -0.70736654699236 C -5.80731004949406 1.30099800401406 -1.65746186828386 C -4.62852221767123 1.94208907631997 -1.27338375346964 C -4.31236006917079 2.08953189817690 0.05749305090707 C -5.15559098395361 1.57732401135638 1.05150994193172 C -4.09137819161472 -0.10364113462941 6.14694916552490 C -5.14567156952446 0.15136445218387 7.24232400110533 O -5.77657765640586 1.41768752197873 7.05363367341398 C -6.98374861799007 1.43208736471325 6.49247226063122 O -7.57314811866360 0.42709316733307 6.14583466453339 C -7.54893530932236 2.80815770904983 6.44282603387181 N -6.97494131108606 3.68904158724333 7.24474919778506 C -7.45867798514347 4.92915207390716 7.23850697763786 N -8.42381684822645 5.40189537152667 6.50155496772603 C -9.04935117810247 4.52751143380168 5.68475373076932 C -10.12230366901638 4.98338717492173 4.89440945784363 C -10.81238295815018 4.10359434710576 4.10529365548112 C -10.46379148621664 2.74420607462793 4.08350908906241 C -9.41673428818500 2.27442692751785 4.83235037279923 C -8.66956639622603 3.15257589036214 5.64044492394673 H -3.47402812683460 4.12292388918222 8.69830763974239 H -4.30919237460765 3.07217238118798 7.50991657180507 H -3.12105814807205 5.70925904490332 6.58261704432220 H -4.74919029470676 5.60661596642816 7.32268406110237 H -8.01442101553141 3.48683154390765 2.88865312972103 H -6.21697368238168 4.85420809457105 -1.05913301953360 H -4.00171553389431 5.73715625440880 -1.75015707742835 H -2.21335952456545 6.03175957777567 -0.08401906938453 H -2.62481160724002 5.53768360922437 2.29383433690028 H -2.33878050833274 -0.07406487234448 3.65643970353385 H -0.67539142220615 -0.29093782550795 3.04765924588646 H -2.28858425149024 0.64688978422078 1.33745709575032 H -0.88000580592716 1.71607167542123 1.62818277603117 H -7.61788333716488 0.18752950288571 3.55244120321200 H -7.60094029705906 0.33897863115244 -0.97266014512347 H -6.04147755457388 1.19477301205504 -2.70647647395812 H -3.96270597988657 2.33630535660312 -2.02614977649813 H -3.41572755344238 2.61797614872821 0.34048031984140 H -4.53791991677162 0.23859390451323 5.20511491808743 H -3.92193250624005 -1.18928494897541 6.08712165137588 H -5.91064467779219 -0.63144570609260 7.21278190429301 H -4.68602717148316 0.19930902322035 8.23312009429845 H -6.99916906019974 5.62145552753356 7.93507718656881 H -10.37924640077037 6.02995966620863 4.94486922392530 H -11.63669588625366 4.44825953297067 3.49930412481980 H -11.02702157084129 2.06157092348360 3.46485870606724 H -9.15927324024660 1.22852741389672 4.81952139217856 N -1.41664750912248 3.74698746139497 4.79583519788873 N -0.83241217716093 4.57698002564413 4.31140955869499 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9343 N1-C8=1.4435 N1-C24=1.4334 Mo2-N1=1.9343 Mo2-N3=1.9212 Mo2-N6=2.2403 Mo2-N11=1.9554 Mo2-O43=1.8851 Mo2-N96=1.8900 N3-Mo2=1.9212 N3-C4=1.4503 N3-C54=1.4412 C4-N3=1.4503 C4-C5=1.5281 C4-H20=1.0974 C4-H21=1.1036 C5-C4=1.5281 C5-N6=1.4782 C5-H22=1.0924 C5-H23=1.0961 N6-Mo2=2.2403 N6-C5=1.4782 N6-C7=1.4724 N6-C9=1.4772 C7-N6=1.4724 C7-C8=1.5370 C7-H14=1.0933 C7-H15=1.0972 C8-N1=1.4435 C8-C7=1.5370 C8-H12=1.1011 C8-H13=1.1014 C9-N6=1.4772 C9-C10=1.5356 C9-H18=1.0921 C9-H19=1.0936 C10-C9=1.5356 C10-N11=1.4380 C10-H16=1.0946 C10-H17=1.1025 N11-Mo2=1.9554 N11-C10=1.4380 N11-C39=1.4363 H12-C8=1.1011 H13-C8=1.1014 H14-C7=1.0933 H15-C7=1.0972 H16-C10=1.0946 H17-C10=1.1025 H18-C9=1.0921 H19-C9=1.0936 H20-C4=1.0974 H21-C4=1.1036 H22-C5=1.0924 H23-C5=1.0961 C24-N1=1.4334 C24-C25=1.5344 C24-H69=1.0984 C24-H70=1.0984 C25-C24=1.5344 C25-O26=1.4256 C25-H71=1.0980 C25-H72=1.0937 O26-C25=1.4256 O26-C27=1.3306 C27-O26=1.3306 C27-O28=1.2175 C27-C29=1.4851 O28-C27=1.2175 C29-C27=1.4851 C29-N30=1.3269 C29-C38=1.4202 N30-C29=1.3269 N30-C31=1.3296 C31-N30=1.3296 C31-N32=1.3037 C31-H73=1.0824 N32-C31=1.3037 N32-C33=1.3554 C33-N32=1.3554 C33-C34=1.4059 C33-C38=1.4238 C34-C33=1.4059 C34-C35=1.3705 C34-H74=1.0785 C35-C34=1.3705 C35-C36=1.4019 C35-H75=1.0797 C36-C35=1.4019 C36-C37=1.3713 C36-H76=1.0796 C37-C36=1.3713 C37-C38=1.4054 C37-H77=1.0787 C38-C29=1.4202 C38-C33=1.4238 C38-C37=1.4054 C39-N11=1.4363 C39-C40=1.5416 C39-H78=1.1016 C39-H79=1.0978 C40-C39=1.5416 C40-O41=1.4273 C40-H80=1.0986 C40-H81=1.0931 O41-C40=1.4273 O41-C42=1.3925 C42-O41=1.3925 C42-O43=1.2705 C42-C44=1.4136 O43-Mo2=1.8851 O43-C42=1.2705 C44-C42=1.4136 C44-N45=1.3541 C44-C53=1.4378 N45-C44=1.3541 N45-C46=1.3186 C46-N45=1.3186 C46-N47=1.3088 C46-H82=1.0842 N47-C46=1.3088 N47-C48=1.3588 C48-N47=1.3588 C48-C49=1.4049 C48-C53=1.4216 C49-C48=1.4049 C49-C50=1.3719 C49-H83=1.0790 C50-C49=1.3719 C50-C51=1.3957 C50-H84=1.0801 C51-C50=1.3957 C51-C52=1.3758 C51-H85=1.0795 C52-C51=1.3758 C52-C53=1.4005 C52-H86=1.0786 C53-C44=1.4378 C53-C48=1.4216 C53-C52=1.4005 C54-N3=1.4412 C54-C55=1.5416 C54-H87=1.0971 C54-H88=1.1004 C55-C54=1.5416 C55-O56=1.4273 C55-H89=1.0949 C55-H90=1.0933 O56-C55=1.4273 O56-C57=1.3313 C57-O56=1.3313 C57-O58=1.2156 C57-C59=1.4884 O58-C57=1.2156 C59-C57=1.4884 C59-N60=1.3223 C59-C68=1.4207 N60-C59=1.3223 N60-C61=1.3311 C61-N60=1.3311 C61-N62=1.3031 C61-H91=1.0843 N62-C61=1.3031 N62-C63=1.3502 C63-N62=1.3502 C63-C64=1.4084 C63-C68=1.4271 C64-C63=1.4084 C64-C65=1.3686 C64-H92=1.0788 C65-C64=1.3686 C65-C66=1.4035 C65-H93=1.0796 C66-C65=1.4035 C66-C67=1.3703 C66-H94=1.0798 C67-C66=1.3703 C67-C68=1.4080 C67-H95=1.0772 C68-C59=1.4207 C68-C63=1.4271 C68-C67=1.4080 H69-C24=1.0984 H70-C24=1.0984 H71-C25=1.0980 H72-C25=1.0937 H73-C31=1.0824 H74-C34=1.0785 H75-C35=1.0797 H76-C36=1.0796 H77-C37=1.0787 H78-C39=1.1016 H79-C39=1.0978 H80-C40=1.0986 H81-C40=1.0931 H82-C46=1.0842 H83-C49=1.0790 H84-C50=1.0801 H85-C51=1.0795 H86-C52=1.0786 H87-C54=1.0971 H88-C54=1.1004 H89-C55=1.0949 H90-C55=1.0933 H91-C61=1.0843 H92-C64=1.0788 H93-C65=1.0796 H94-C66=1.0798 H95-C67=1.0772 N96-Mo2=1.8900 N96-N97=1.1247 N97-N96=1.1247 C H Rav=1.0905 sigma=0.0088 Rmin=1.0772 Rmax=1.1036 39 C C Rav=1.4340 sigma=0.0582 Rmin=1.3686 Rmax=1.5416 30 N C Rav=1.3825 sigma=0.0632 Rmin=1.3031 Rmax=1.4782 21 N N Rav=1.1247 sigma=0.0000 Rmin=1.1247 Rmax=1.1247 1 O C Rav=1.3376 sigma=0.0822 Rmin=1.2156 Rmax=1.4273 9 Mo N Rav=1.9882 sigma=0.1278 Rmin=1.8900 Rmax=2.2403 5 Mo O Rav=1.8851 sigma=0.0000 Rmin=1.8851 Rmax=1.8851 1 selected bond angles (degree) -------------------- C8-N1-Mo2=125.09 C24-N1-Mo2=119.77 C24-N1-C8=114.81 N3-Mo2-N1= 97.39 N6-Mo2-N1= 72.09 N6-Mo2-N3= 81.08 N11-Mo2-N1=142.28 N11-Mo2-N3= 93.87 N11-Mo2-N6= 74.31 O43-Mo2-N1=121.28 O43-Mo2-N3= 89.29 O43-Mo2-N6=164.70 O43-Mo2-N11= 94.65 N96-Mo2-N1= 84.30 N96-Mo2-N3=174.92 N96-Mo2-N6= 94.94 N96-Mo2-N11= 81.96 N96-Mo2-O43= 93.93 C4-N3-Mo2=118.60 C54-N3-Mo2=129.39 C54-N3-C4=111.76 C5-C4-N3=109.18 H20-C4-N3=111.81 H20-C4-C5=108.93 H21-C4-N3=108.91 H21-C4-C5=110.77 H21-C4-H20=107.23 N6-C5-C4=109.60 H22-C5-C4=108.19 H22-C5-N6=108.62 H23-C5-C4=111.13 H23-C5-N6=110.45 H23-C5-H22=108.78 C5-N6-Mo2=104.09 C7-N6-Mo2=108.44 C7-N6-C5=110.36 C9-N6-Mo2=113.33 C9-N6-C5=110.27 C9-N6-C7=110.19 C8-C7-N6=108.37 H14-C7-N6=108.00 H14-C7-C8=109.95 H15-C7-N6=110.57 H15-C7-C8=111.09 H15-C7-H14=108.80 C7-C8-N1=107.14 H12-C8-N1=111.79 H12-C8-C7=110.08 H13-C8-N1=109.84 H13-C8-C7=110.94 H13-C8-H12=107.10 C10-C9-N6=107.25 H18-C9-N6=109.02 H18-C9-C10=108.02 H19-C9-N6=111.27 H19-C9-C10=112.17 H19-C9-H18=109.02 N11-C10-C9=104.80 H16-C10-C9=110.54 H16-C10-N11=112.18 H17-C10-C9=110.47 H17-C10-N11=110.94 H17-C10-H16=107.93 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=109.70 N3-Mo2-N1-C24=282.84 N6-Mo2-N1-C8= 31.59 N6-Mo2-N1-C24=204.74 N11-Mo2-N1-C8= 3.50 N11-Mo2-N1-C24=176.64 O43-Mo2-N1-C8=203.38 O43-Mo2-N1-C24= 16.52 N96-Mo2-N1-C8=294.52 N96-Mo2-N1-C24=107.66 C4-N3-Mo2-N1=286.66 C4-N3-Mo2-N6=357.13 C4-N3-Mo2-N11= 70.58 C4-N3-Mo2-O43=165.19 C4-N3-Mo2-N96= 35.83 C54-N3-Mo2-N1=112.95 C54-N3-Mo2-N6=183.43 C54-N3-Mo2-N11=256.87 C54-N3-Mo2-O43=351.49 C54-N3-Mo2-N96=222.13 C5-C4-N3-Mo2= 26.43 C5-C4-N3-C54=201.20 H20-C4-N3-Mo2=147.05 H20-C4-N3-C54=321.81 H21-C4-N3-Mo2=265.37 H21-C4-N3-C54= 80.13 N6-C5-C4-N3=314.86 N6-C5-C4-H20=192.50 N6-C5-C4-H21= 74.79 H22-C5-C4-N3= 73.15 H22-C5-C4-H20=310.78 H22-C5-C4-H21=193.08 H23-C5-C4-N3=192.51 H23-C5-C4-H20= 70.15 H23-C5-C4-H21=312.44 C5-N6-Mo2-N1= 79.34 C5-N6-Mo2-N3=338.52 C5-N6-Mo2-N11=241.92 C5-N6-Mo2-O43=286.91 C5-N6-Mo2-N96=161.71 C7-N6-Mo2-N1=321.84 C7-N6-Mo2-N3=221.02 C7-N6-Mo2-N11=124.43 C7-N6-Mo2-O43=169.41 C7-N6-Mo2-N96= 44.21 C9-N6-Mo2-N1=199.16 C9-N6-Mo2-N3= 98.34 C9-N6-Mo2-N11= 1.74 C9-N6-Mo2-O43= 46.73 C9-N6-Mo2-N96=281.53 Mo2-N6-C5-C4= 40.41 Mo2-N6-C5-H22=282.39 Mo2-N6-C5-H23=163.17 C7-N6-C5-C4=156.57 C7-N6-C5-H22= 38.56 C7-N6-C5-H23=279.33 C9-N6-C5-C4=278.54 C9-N6-C5-H22=160.52 C9-N6-C5-H23= 41.30 C8-C7-N6-Mo2= 40.51 C8-C7-N6-C5=287.09 C8-C7-N6-C9=165.08 H14-C7-N6-Mo2=281.44 H14-C7-N6-C5=168.02 H14-C7-N6-C9= 46.00 H15-C7-N6-Mo2=162.49 H15-C7-N6-C5= 49.08 H15-C7-N6-C9=287.06 C7-C8-N1-Mo2=342.69 C7-C8-N1-C24=169.25 H12-C8-N1-Mo2=103.36 H12-C8-N1-C24=289.92 H13-C8-N1-Mo2=222.10 H13-C8-N1-C24= 48.66 N1-C8-C7-N6=341.10 N1-C8-C7-H14= 98.94 N1-C8-C7-H15=219.44 H12-C8-C7-N6=219.35 H12-C8-C7-H14=337.19 H12-C8-C7-H15= 97.69 H13-C8-C7-N6=100.99 H13-C8-C7-H14=218.83 H13-C8-C7-H15=339.32 C10-C9-N6-Mo2= 22.10 C10-C9-N6-C5=138.32 C10-C9-N6-C7=260.39 H18-C9-N6-Mo2=265.38 H18-C9-N6-C5= 21.60 H18-C9-N6-C7=143.67 H19-C9-N6-Mo2=145.11 H19-C9-N6-C5=261.33 H19-C9-N6-C7= 23.40 N11-C10-C9-N6=318.31 N11-C10-C9-H18= 75.69 N11-C10-C9-H19=195.86 H16-C10-C9-N6=197.24 H16-C10-C9-H18=314.63 H16-C10-C9-H19= 74.79 H17-C10-C9-N6= 77.86 H17-C10-C9-H18=195.24 H17-C10-C9-H19=315.41 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 277 : : # atomic orbitals 276 : : # shells 156 : : # electrons 297 : : 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 -167.3516793 -0.167352E+03 0.226E-04 0.09 0.0 T 2 -167.3516792 0.998317E-07 0.945E-04 0.10 10.7 T 3 -167.3516794 -0.104618E-06 0.198E-04 0.09 51.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7599250 -20.6786 ... ... ... ... 143 2.0000 -0.3763469 -10.2409 144 2.0000 -0.3754012 -10.2152 145 2.0000 -0.3731381 -10.1536 146 2.0000 -0.3631671 -9.8823 147 2.0000 -0.3592070 -9.7745 148 2.0000 -0.3454387 -9.3999 149 0.8616 -0.3193581 -8.6902 (HOMO) 150 0.1372 -0.3158738 -8.5954 (LUMO) 151 0.0012 -0.3112664 -8.4700 152 -0.2996688 -8.1544 153 -0.2686782 -7.3111 154 -0.2615109 -7.1161 ... ... ... 276 1.7604206 47.9035 ------------------------------------------------------------- HL-Gap 0.0034843 Eh 0.0948 eV Fermi-level -0.3250157 Eh -8.8441 eV SCC (total) 0 d, 0 h, 0 min, 0.130 sec SCC setup ... 0 min, 0.003 sec ( 2.107%) Dispersion ... 0 min, 0.003 sec ( 2.392%) classical contributions ... 0 min, 0.000 sec ( 0.228%) integral evaluation ... 0 min, 0.015 sec ( 11.197%) iterations ... 0 min, 0.043 sec ( 32.777%) molecular gradient ... 0 min, 0.065 sec ( 50.150%) printout ... 0 min, 0.001 sec ( 1.121%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.195213015081 Eh :: :: total w/o Gsasa/hb -165.154992823877 Eh :: :: gradient norm 0.000494860529 Eh/a0 :: :: HOMO-LUMO gap 0.094812825496 eV :: ::.................................................:: :: SCC energy -167.351679351119 Eh :: :: -> isotropic ES 0.302658274751 Eh :: :: -> anisotropic ES -0.008873022232 Eh :: :: -> anisotropic XC 0.099914912774 Eh :: :: -> dispersion -0.171492823641 Eh :: :: -> Gsolv -0.091732426076 Eh :: :: -> Gelec -0.051512234873 Eh :: :: -> Gsasa -0.044744071075 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.144756054213 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00050 estimated CPU time 43.87 min estimated wall time 5.49 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.94 12.12 15.27 24.82 29.62 30.25 eigval : 37.83 42.37 47.52 49.83 53.08 62.84 eigval : 66.31 67.03 68.93 76.69 79.14 83.22 eigval : 93.80 99.40 107.92 115.49 117.87 126.66 eigval : 127.98 137.02 153.35 159.41 167.03 167.69 eigval : 173.11 181.19 189.60 202.39 203.75 208.65 eigval : 220.94 222.72 232.54 242.24 247.94 255.31 eigval : 257.61 277.82 285.55 295.36 298.63 306.35 eigval : 320.71 339.43 348.18 350.08 358.16 360.58 eigval : 367.07 378.12 381.02 387.79 397.00 401.48 eigval : 408.47 417.17 425.29 426.29 428.42 441.94 eigval : 444.40 446.84 454.77 456.38 476.49 480.76 eigval : 483.45 491.04 497.34 499.73 508.35 512.36 eigval : 517.29 520.80 524.93 542.39 553.41 556.87 eigval : 561.20 561.92 574.22 575.08 585.66 606.20 eigval : 611.83 613.59 625.64 642.32 645.27 649.72 eigval : 693.30 698.72 714.07 739.40 752.19 759.20 eigval : 768.90 773.13 775.11 775.84 788.42 795.07 eigval : 803.76 804.75 806.50 837.79 855.83 861.84 eigval : 869.42 870.78 873.21 874.14 877.92 882.69 eigval : 893.58 894.16 899.98 900.34 908.44 908.74 eigval : 908.81 916.01 921.02 922.72 924.74 927.80 eigval : 933.04 937.93 947.59 966.79 971.92 981.29 eigval : 992.00 997.53 1013.57 1020.19 1027.66 1036.73 eigval : 1041.63 1042.36 1046.63 1055.52 1058.88 1069.13 eigval : 1069.91 1072.71 1079.16 1087.99 1098.70 1103.45 eigval : 1106.58 1109.50 1116.44 1120.51 1124.64 1143.36 eigval : 1144.40 1146.43 1147.71 1159.07 1165.34 1174.69 eigval : 1176.89 1178.44 1187.40 1198.07 1202.02 1203.05 eigval : 1206.00 1208.57 1211.66 1216.22 1221.19 1223.84 eigval : 1226.17 1228.10 1228.59 1231.74 1235.18 1239.52 eigval : 1240.74 1242.37 1244.92 1261.74 1264.29 1288.71 eigval : 1292.69 1297.43 1300.90 1302.47 1303.24 1303.85 eigval : 1307.68 1309.41 1311.77 1315.78 1316.80 1319.43 eigval : 1322.81 1325.75 1332.51 1338.39 1340.01 1341.46 eigval : 1346.06 1346.83 1371.67 1377.98 1385.09 1392.38 eigval : 1409.24 1416.08 1420.33 1424.22 1427.91 1431.04 eigval : 1441.19 1442.46 1443.11 1448.80 1454.58 1456.30 eigval : 1458.96 1464.17 1470.87 1474.68 1475.42 1488.01 eigval : 1506.33 1516.95 1521.38 1530.36 1533.91 1544.12 eigval : 1590.17 1591.56 1593.83 1671.77 1686.87 2146.82 eigval : 2815.00 2832.98 2834.61 2852.64 2864.12 2867.35 eigval : 2884.01 2889.80 2895.92 2903.01 2907.14 2914.67 eigval : 2919.21 2920.22 2926.76 2938.92 2941.16 2950.29 eigval : 2950.66 2959.92 2963.85 2964.32 2977.57 2979.02 eigval : 3029.64 3031.57 3055.59 3077.42 3084.14 3085.46 eigval : 3088.06 3092.36 3093.74 3100.70 3104.37 3105.81 eigval : 3108.02 3109.97 3126.90 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7599254 -20.6786 ... ... ... ... 137 2.0000 -0.4130698 -11.2402 138 2.0000 -0.4112464 -11.1906 139 2.0000 -0.4084676 -11.1150 140 2.0000 -0.4079275 -11.1003 141 2.0000 -0.3978929 -10.8272 142 2.0000 -0.3927404 -10.6870 143 2.0000 -0.3763474 -10.2409 144 2.0000 -0.3754015 -10.2152 145 2.0000 -0.3731382 -10.1536 146 2.0000 -0.3631669 -9.8823 147 2.0000 -0.3592061 -9.7745 148 2.0000 -0.3454385 -9.3999 149 0.8615 -0.3193579 -8.6902 (HOMO) 150 0.1372 -0.3158744 -8.5954 (LUMO) 151 0.0012 -0.3112666 -8.4700 152 -0.2996688 -8.1544 153 -0.2686780 -7.3111 154 -0.2615114 -7.1161 155 -0.2584175 -7.0319 156 -0.2473274 -6.7301 157 -0.2462408 -6.7006 158 -0.2455161 -6.6808 159 -0.2416287 -6.5751 160 -0.2254456 -6.1347 ... ... ... 276 1.7604208 47.9035 ------------------------------------------------------------- HL-Gap 0.0034835 Eh 0.0948 eV Fermi-level -0.3250157 Eh -8.8441 eV # Z covCN q C6AA α(0) 1 7 N 2.680 -0.257 26.677 7.671 2 42 Mo 5.957 0.624 356.316 38.824 3 7 N 2.675 -0.292 27.524 7.792 4 6 C 3.891 0.003 20.481 6.434 5 6 C 3.852 -0.027 21.014 6.520 6 7 N 3.524 -0.110 23.405 7.185 7 6 C 3.813 -0.024 20.988 6.521 8 6 C 3.816 -0.001 20.588 6.458 9 6 C 3.790 -0.027 21.058 6.535 10 6 C 3.844 -0.001 20.564 6.451 11 7 N 2.684 -0.254 26.593 7.659 12 1 H 0.923 0.065 2.139 2.287 13 1 H 0.923 0.070 2.085 2.258 14 1 H 0.924 0.090 1.880 2.144 15 1 H 0.924 0.095 1.833 2.117 16 1 H 0.924 0.079 1.988 2.205 17 1 H 0.923 0.063 2.163 2.300 18 1 H 0.924 0.098 1.803 2.100 19 1 H 0.924 0.094 1.836 2.119 20 1 H 0.924 0.060 2.198 2.318 21 1 H 0.923 0.060 2.199 2.319 22 1 H 0.924 0.094 1.843 2.123 23 1 H 0.924 0.092 1.864 2.135 24 6 C 3.871 -0.002 20.575 6.450 25 6 C 3.698 0.068 19.603 6.333 26 8 O 1.706 -0.227 17.764 5.690 27 6 C 2.722 0.351 21.038 7.509 28 8 O 0.856 -0.457 22.847 6.409 29 6 C 2.969 0.106 25.649 8.307 30 7 N 1.839 -0.309 28.851 7.960 31 6 C 2.902 0.191 23.930 8.021 32 7 N 1.837 -0.312 28.934 7.971 33 6 C 2.989 0.113 25.509 8.285 34 6 C 2.918 -0.047 29.172 8.857 35 6 C 2.917 -0.024 28.602 8.770 36 6 C 2.917 -0.026 28.661 8.779 37 6 C 2.913 -0.035 28.883 8.813 38 6 C 2.978 -0.009 28.225 8.715 39 6 C 3.830 0.016 20.280 6.408 40 6 C 3.694 0.075 19.496 6.317 41 8 O 1.701 -0.338 19.663 5.987 42 6 C 2.861 0.261 22.623 7.796 43 8 O 1.657 -0.309 19.166 5.910 44 6 C 2.950 0.086 26.077 8.376 45 7 N 1.850 -0.347 29.871 8.100 46 6 C 2.887 0.175 24.243 8.072 47 7 N 1.837 -0.335 29.545 8.055 48 6 C 2.987 0.111 25.554 8.292 49 6 C 2.921 -0.054 29.335 8.882 50 6 C 2.916 -0.031 28.773 8.796 51 6 C 2.917 -0.038 28.946 8.823 52 6 C 2.915 -0.055 29.365 8.886 53 6 C 2.973 -0.018 28.460 8.751 54 6 C 3.800 0.015 20.322 6.419 55 6 C 3.698 0.066 19.628 6.337 56 8 O 1.705 -0.238 17.946 5.720 57 6 C 2.724 0.353 21.014 7.504 58 8 O 0.856 -0.460 22.922 6.419 59 6 C 2.965 0.099 25.808 8.333 60 7 N 1.840 -0.263 27.696 7.799 61 6 C 2.905 0.157 24.610 8.134 62 7 N 1.838 -0.272 27.906 7.829 63 6 C 2.994 0.110 25.568 8.294 64 6 C 2.918 -0.047 29.160 8.855 65 6 C 2.916 -0.023 28.583 8.767 66 6 C 2.916 -0.027 28.681 8.782 67 6 C 2.913 -0.040 28.990 8.829 68 6 C 2.975 0.002 27.968 8.675 69 1 H 0.923 0.072 2.065 2.247 70 1 H 0.923 0.110 1.695 2.036 71 1 H 0.923 0.076 2.017 2.221 72 1 H 0.924 0.067 2.124 2.279 73 1 H 0.925 0.020 2.727 2.582 74 1 H 0.926 0.055 2.256 2.349 75 1 H 0.926 0.062 2.175 2.306 76 1 H 0.926 0.061 2.192 2.315 77 1 H 0.926 0.054 2.266 2.354 78 1 H 0.923 0.052 2.294 2.369 79 1 H 0.924 0.067 2.117 2.275 80 1 H 0.923 0.038 2.472 2.459 81 1 H 0.924 0.079 1.987 2.205 82 1 H 0.925 0.016 2.788 2.611 83 1 H 0.926 0.046 2.370 2.407 84 1 H 0.926 0.047 2.363 2.404 85 1 H 0.926 0.043 2.405 2.425 86 1 H 0.926 0.033 2.541 2.493 87 1 H 0.924 0.072 2.069 2.249 88 1 H 0.923 0.041 2.429 2.437 89 1 H 0.924 0.063 2.169 2.303 90 1 H 0.924 0.081 1.969 2.194 91 1 H 0.925 0.038 2.470 2.458 92 1 H 0.926 0.063 2.169 2.303 93 1 H 0.926 0.061 2.185 2.312 94 1 H 0.926 0.055 2.257 2.349 95 1 H 0.926 0.053 2.283 2.363 96 7 N 1.836 -0.015 22.249 6.990 97 7 N 1.022 -0.117 23.002 6.879 Mol. C6AA /au·bohr⁶ : 128124.952199 Mol. C8AA /au·bohr⁸ : 3421270.013674 Mol. α(0) /au : 562.665000 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 3.332 -- 24 C 1.018 2 Mo 1.011 8 C 1.005 2 42 Mo 6.723 -- 1 N 1.011 11 N 1.002 3 N 0.982 96 N 0.873 43 O 0.803 6 N 0.482 97 N 0.286 42 C 0.142 3 7 N 3.306 -- 54 C 1.026 4 C 1.009 2 Mo 0.982 4 6 C 3.983 -- 3 N 1.009 5 C 0.991 20 H 0.957 21 H 0.940 5 6 C 3.958 -- 4 C 0.991 23 H 0.962 6 N 0.956 22 H 0.947 6 7 N 3.506 -- 7 C 0.966 9 C 0.962 5 C 0.956 2 Mo 0.482 7 6 C 3.960 -- 8 C 0.983 6 N 0.966 15 H 0.962 14 H 0.952 8 6 C 3.980 -- 1 N 1.005 7 C 0.983 13 H 0.952 12 H 0.947 9 6 C 3.955 -- 10 C 0.975 6 N 0.962 19 H 0.961 18 H 0.955 10 6 C 3.980 -- 11 N 1.010 9 C 0.975 16 H 0.958 17 H 0.936 11 7 N 3.337 -- 39 C 1.014 10 C 1.010 2 Mo 1.002 12 1 H 0.994 -- 8 C 0.947 13 1 H 0.994 -- 8 C 0.952 14 1 H 0.991 -- 7 C 0.952 15 1 H 0.990 -- 7 C 0.962 16 1 H 0.993 -- 10 C 0.958 17 1 H 0.995 -- 10 C 0.936 18 1 H 0.990 -- 9 C 0.955 19 1 H 0.990 -- 9 C 0.961 20 1 H 0.995 -- 4 C 0.957 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 0.962 24 6 C 3.977 -- 1 N 1.018 25 C 0.970 69 H 0.953 70 H 0.912 25 6 C 3.906 -- 24 C 0.970 72 H 0.958 71 H 0.954 26 O 0.929 26 8 O 2.374 -- 27 C 1.142 25 C 0.929 28 O 0.171 27 6 C 3.892 -- 28 O 1.661 26 O 1.142 29 C 0.988 28 8 O 1.964 -- 27 C 1.661 26 O 0.171 29 6 C 3.928 -- 30 N 1.416 38 C 1.234 27 C 0.988 30 7 N 3.012 -- 29 C 1.416 31 C 1.349 31 6 C 3.962 -- 32 N 1.510 30 N 1.349 73 H 0.952 32 7 N 3.002 -- 31 C 1.510 33 C 1.258 33 6 C 3.966 -- 34 C 1.283 32 N 1.258 38 C 1.231 34 6 C 3.973 -- 35 C 1.533 33 C 1.283 74 H 0.967 37 C 0.111 35 6 C 3.971 -- 34 C 1.533 36 C 1.336 75 H 0.968 36 6 C 3.979 -- 37 C 1.532 35 C 1.336 76 H 0.968 37 6 C 3.971 -- 36 C 1.532 38 C 1.293 77 H 0.963 34 C 0.111 38 6 C 3.983 -- 37 C 1.293 29 C 1.234 33 C 1.231 39 6 C 3.983 -- 11 N 1.014 40 C 0.969 79 H 0.954 78 H 0.935 40 6 C 3.922 -- 39 C 0.969 80 H 0.966 81 H 0.965 41 O 0.936 41 8 O 2.123 -- 42 C 0.954 40 C 0.936 42 6 C 3.827 -- 43 O 1.293 44 C 1.223 41 O 0.954 2 Mo 0.142 43 8 O 2.348 -- 42 C 1.293 2 Mo 0.803 44 6 C 3.924 -- 45 N 1.286 42 C 1.223 53 C 1.169 45 7 N 2.966 -- 46 C 1.405 44 C 1.286 46 6 C 3.964 -- 47 N 1.471 45 N 1.405 82 H 0.950 47 7 N 2.928 -- 46 C 1.471 48 C 1.244 48 6 C 3.964 -- 49 C 1.295 53 C 1.249 47 N 1.244 49 6 C 3.962 -- 50 C 1.515 48 C 1.295 83 H 0.968 52 C 0.106 50 6 C 3.974 -- 49 C 1.515 51 C 1.360 84 H 0.969 51 6 C 3.961 -- 52 C 1.496 50 C 1.360 85 H 0.970 52 6 C 3.973 -- 51 C 1.496 53 C 1.329 86 H 0.963 49 C 0.106 53 6 C 3.958 -- 52 C 1.329 48 C 1.249 44 C 1.169 54 6 C 3.981 -- 3 N 1.026 55 C 0.966 88 H 0.959 87 H 0.933 55 6 C 3.910 -- 89 H 0.966 54 C 0.966 90 H 0.960 56 O 0.933 56 8 O 2.344 -- 57 C 1.152 55 C 0.933 58 O 0.171 57 6 C 3.895 -- 58 O 1.672 56 O 1.152 59 C 0.988 58 8 O 1.971 -- 57 C 1.672 56 O 0.171 59 6 C 3.922 -- 60 N 1.445 68 C 1.247 57 C 0.988 60 7 N 3.028 -- 59 C 1.445 61 C 1.347 61 6 C 3.962 -- 62 N 1.512 60 N 1.347 91 H 0.952 62 7 N 3.017 -- 61 C 1.512 63 C 1.279 63 6 C 3.971 -- 62 N 1.279 64 C 1.275 68 C 1.225 64 6 C 3.973 -- 65 C 1.546 63 C 1.275 92 H 0.966 67 C 0.114 65 6 C 3.975 -- 64 C 1.546 66 C 1.325 93 H 0.968 66 6 C 3.979 -- 67 C 1.541 65 C 1.325 94 H 0.969 67 6 C 3.972 -- 66 C 1.541 68 C 1.286 95 H 0.959 64 C 0.114 68 6 C 3.984 -- 67 C 1.286 59 C 1.247 63 C 1.225 69 1 H 0.992 -- 24 C 0.953 70 1 H 0.986 -- 24 C 0.912 71 1 H 0.993 -- 25 C 0.954 72 1 H 0.993 -- 25 C 0.958 73 1 H 0.998 -- 31 C 0.952 74 1 H 0.996 -- 34 C 0.967 75 1 H 0.996 -- 35 C 0.968 76 1 H 0.996 -- 36 C 0.968 77 1 H 0.997 -- 37 C 0.963 78 1 H 0.996 -- 39 C 0.935 79 1 H 0.993 -- 39 C 0.954 80 1 H 0.997 -- 40 C 0.966 81 1 H 0.993 -- 40 C 0.965 82 1 H 0.998 -- 46 C 0.950 83 1 H 0.997 -- 49 C 0.968 84 1 H 0.997 -- 50 C 0.969 85 1 H 0.998 -- 51 C 0.970 86 1 H 0.999 -- 52 C 0.963 87 1 H 0.994 -- 54 C 0.933 88 1 H 0.996 -- 54 C 0.959 89 1 H 0.995 -- 55 C 0.966 90 1 H 0.992 -- 55 C 0.960 91 1 H 0.997 -- 61 C 0.952 92 1 H 0.995 -- 64 C 0.966 93 1 H 0.995 -- 65 C 0.968 94 1 H 0.996 -- 66 C 0.969 95 1 H 0.997 -- 67 C 0.959 96 7 N 3.471 -- 97 N 2.434 2 Mo 0.873 97 7 N 2.879 -- 96 N 2.434 2 Mo 0.286 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 8.259 -2.164 3.928 full: 7.674 -2.498 3.610 22.470 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -133.832 52.151 -28.319 90.103 -9.578 162.152 q+dip: -125.513 55.460 -31.961 83.329 -17.405 157.474 full: -126.495 50.351 -28.659 79.862 -16.655 155.154 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 867.7650459 center of mass at/Å : -4.4294312 2.7380874 4.3036310 moments of inertia/u·Å² : 0.7387738E+04 0.1008216E+05 0.1255386E+05 rotational constants/cm⁻¹ : 0.2281840E-02 0.1672026E-02 0.1342825E-02 * 102 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9342739 2 42 Mo 3 7 N 1.9211650 3 7 N 4 6 C 1.4503247 4 6 C 5 6 C 1.5280542 5 6 C 6 7 N 1.4781798 6 7 N 7 6 C 1.4724437 1 7 N 8 6 C 1.4435134 7 6 C 8 6 C 1.5369967 6 7 N 9 6 C 1.4771634 9 6 C 10 6 C 1.5356115 2 42 Mo 11 7 N 1.9553844 (max) 10 6 C 11 7 N 1.4379542 8 6 C 12 1 H 1.1010834 8 6 C 13 1 H 1.1014085 7 6 C 14 1 H 1.0933133 7 6 C 15 1 H 1.0972341 10 6 C 16 1 H 1.0945846 10 6 C 17 1 H 1.1025079 9 6 C 18 1 H 1.0920767 9 6 C 19 1 H 1.0936029 4 6 C 20 1 H 1.0974042 4 6 C 21 1 H 1.1036089 5 6 C 22 1 H 1.0924005 5 6 C 23 1 H 1.0961066 1 7 N 24 6 C 1.4334116 24 6 C 25 6 C 1.5343989 25 6 C 26 8 O 1.4256143 26 8 O 27 6 C 1.3306486 27 6 C 28 8 O 1.2175270 29 6 C 30 7 N 1.3269004 30 7 N 31 6 C 1.3296138 31 6 C 32 7 N 1.3036890 32 7 N 33 6 C 1.3553582 33 6 C 34 6 C 1.4059466 34 6 C 35 6 C 1.3704985 35 6 C 36 6 C 1.4018801 36 6 C 37 6 C 1.3713413 29 6 C 38 6 C 1.4201994 33 6 C 38 6 C 1.4237520 37 6 C 38 6 C 1.4054442 11 7 N 39 6 C 1.4362778 39 6 C 40 6 C 1.5416151 40 6 C 41 8 O 1.4273021 41 8 O 42 6 C 1.3924596 2 42 Mo 43 8 O 1.8851438 42 6 C 43 8 O 1.2704835 42 6 C 44 6 C 1.4136223 44 6 C 45 7 N 1.3540841 45 7 N 46 6 C 1.3186226 46 6 C 47 7 N 1.3088023 47 7 N 48 6 C 1.3587551 48 6 C 49 6 C 1.4048717 49 6 C 50 6 C 1.3718769 50 6 C 51 6 C 1.3957274 51 6 C 52 6 C 1.3758384 48 6 C 53 6 C 1.4216300 52 6 C 53 6 C 1.4005232 3 7 N 54 6 C 1.4412374 54 6 C 55 6 C 1.5415605 55 6 C 56 8 O 1.4273125 56 8 O 57 6 C 1.3313045 57 6 C 58 8 O 1.2155505 59 6 C 60 7 N 1.3223111 60 7 N 61 6 C 1.3311328 61 6 C 62 7 N 1.3031032 62 7 N 63 6 C 1.3501870 63 6 C 64 6 C 1.4084368 64 6 C 65 6 C 1.3685572 65 6 C 66 6 C 1.4035410 66 6 C 67 6 C 1.3703229 59 6 C 68 6 C 1.4206526 63 6 C 68 6 C 1.4271117 67 6 C 68 6 C 1.4079853 24 6 C 69 1 H 1.0984301 24 6 C 70 1 H 1.0984027 25 6 C 71 1 H 1.0979555 25 6 C 72 1 H 1.0936578 31 6 C 73 1 H 1.0823985 34 6 C 74 1 H 1.0784686 35 6 C 75 1 H 1.0796509 36 6 C 76 1 H 1.0795512 37 6 C 77 1 H 1.0786898 39 6 C 78 1 H 1.1015854 39 6 C 79 1 H 1.0978205 40 6 C 80 1 H 1.0986496 40 6 C 81 1 H 1.0931468 46 6 C 82 1 H 1.0841615 49 6 C 83 1 H 1.0790200 50 6 C 84 1 H 1.0800695 51 6 C 85 1 H 1.0795252 52 6 C 86 1 H 1.0785570 54 6 C 87 1 H 1.0970763 54 6 C 88 1 H 1.1004153 55 6 C 89 1 H 1.0949194 55 6 C 90 1 H 1.0932743 61 6 C 91 1 H 1.0842706 64 6 C 92 1 H 1.0788327 65 6 C 93 1 H 1.0795876 66 6 C 94 1 H 1.0797904 67 6 C 95 1 H 1.0771986 (min) 2 42 Mo 96 7 N 1.8899580 96 7 N 97 7 N 1.1246720 * 7 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 39 1.0905240 1.1036089 1.0771986 6 C 6 C 27 1.4299258 1.5416151 1.3685572 6 C 7 N 21 1.3825269 1.4781798 1.3031032 7 N 7 N 1 1.1246720 1.1246720 1.1246720 6 C 8 O 9 1.3375781 1.4273125 1.2155505 7 N 42 Mo 4 1.9251953 1.9553844 1.8899580 8 O 42 Mo 1 1.8851438 1.8851438 1.8851438 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : 5.94 12.12 15.27 24.82 29.62 30.25 eigval : 37.83 42.37 47.52 49.83 53.08 62.84 eigval : 66.31 67.03 68.93 76.69 79.14 83.22 eigval : 93.80 99.40 107.92 115.49 117.87 126.66 eigval : 127.98 137.02 153.35 159.41 167.03 167.69 eigval : 173.11 181.19 189.60 202.39 203.75 208.65 eigval : 220.94 222.72 232.54 242.24 247.94 255.31 eigval : 257.61 277.82 285.55 295.36 298.63 306.35 eigval : 320.71 339.43 348.18 350.08 358.16 360.58 eigval : 367.07 378.12 381.02 387.79 397.00 401.48 eigval : 408.47 417.17 425.29 426.29 428.42 441.94 eigval : 444.40 446.84 454.77 456.38 476.49 480.76 eigval : 483.45 491.04 497.34 499.73 508.35 512.36 eigval : 517.29 520.80 524.93 542.39 553.41 556.87 eigval : 561.20 561.92 574.22 575.08 585.66 606.20 eigval : 611.83 613.59 625.64 642.32 645.27 649.72 eigval : 693.30 698.72 714.07 739.40 752.19 759.20 eigval : 768.90 773.13 775.11 775.84 788.42 795.07 eigval : 803.76 804.75 806.50 837.79 855.83 861.84 eigval : 869.42 870.78 873.21 874.14 877.92 882.69 eigval : 893.58 894.16 899.98 900.34 908.44 908.74 eigval : 908.81 916.01 921.02 922.72 924.74 927.80 eigval : 933.04 937.93 947.59 966.79 971.92 981.29 eigval : 992.00 997.53 1013.57 1020.19 1027.66 1036.73 eigval : 1041.63 1042.36 1046.63 1055.52 1058.88 1069.13 eigval : 1069.91 1072.71 1079.16 1087.99 1098.70 1103.45 eigval : 1106.58 1109.50 1116.44 1120.51 1124.64 1143.36 eigval : 1144.40 1146.43 1147.71 1159.07 1165.34 1174.69 eigval : 1176.89 1178.44 1187.40 1198.07 1202.02 1203.05 eigval : 1206.00 1208.57 1211.66 1216.22 1221.19 1223.84 eigval : 1226.17 1228.10 1228.59 1231.74 1235.18 1239.52 eigval : 1240.74 1242.37 1244.92 1261.74 1264.29 1288.71 eigval : 1292.69 1297.43 1300.90 1302.47 1303.24 1303.85 eigval : 1307.68 1309.41 1311.77 1315.78 1316.80 1319.43 eigval : 1322.81 1325.75 1332.51 1338.39 1340.01 1341.46 eigval : 1346.06 1346.83 1371.67 1377.98 1385.09 1392.38 eigval : 1409.24 1416.08 1420.33 1424.22 1427.91 1431.04 eigval : 1441.19 1442.46 1443.11 1448.80 1454.58 1456.30 eigval : 1458.96 1464.17 1470.87 1474.68 1475.42 1488.01 eigval : 1506.33 1516.95 1521.38 1530.36 1533.91 1544.12 eigval : 1590.17 1591.56 1593.83 1671.77 1686.87 2146.82 eigval : 2815.00 2832.98 2834.61 2852.64 2864.12 2867.35 eigval : 2884.01 2889.80 2895.92 2903.01 2907.14 2914.67 eigval : 2919.21 2920.22 2926.76 2938.92 2941.16 2950.29 eigval : 2950.66 2959.92 2963.85 2964.32 2977.57 2979.02 eigval : 3029.64 3031.57 3055.59 3077.42 3084.14 3085.46 eigval : 3088.06 3092.36 3093.74 3100.70 3104.37 3105.81 eigval : 3108.02 3109.97 3126.90 reduced masses (amu) 1: 20.97 2: 22.99 3: 14.24 4: 14.77 5: 20.92 6: 16.17 7: 12.76 8: 13.33 9: 13.10 10: 12.06 11: 13.70 12: 13.01 13: 14.65 14: 14.05 15: 12.65 16: 12.58 17: 16.77 18: 12.68 19: 12.54 20: 13.95 21: 14.27 22: 14.93 23: 13.62 24: 15.70 25: 16.76 26: 12.86 27: 14.01 28: 14.28 29: 15.47 30: 13.86 31: 15.57 32: 15.67 33: 11.96 34: 11.03 35: 13.11 36: 12.85 37: 12.92 38: 13.58 39: 13.86 40: 24.69 41: 12.12 42: 12.00 43: 10.92 44: 17.85 45: 12.20 46: 13.93 47: 10.96 48: 14.44 49: 22.47 50: 14.88 51: 21.31 52: 15.86 53: 16.51 54: 15.99 55: 12.75 56: 12.41 57: 12.88 58: 13.71 59: 12.83 60: 10.59 61: 12.19 62: 14.61 63: 11.41 64: 11.31 65: 14.54 66: 12.35 67: 18.13 68: 11.46 69: 10.72 70: 10.24 71: 15.08 72: 10.66 73: 11.28 74: 27.90 75: 12.69 76: 14.16 77: 12.57 78: 14.24 79: 15.73 80: 12.31 81: 13.52 82: 12.67 83: 13.09 84: 11.97 85: 12.03 86: 12.27 87: 13.43 88: 13.08 89: 15.54 90: 13.45 91: 12.08 92: 12.32 93: 9.86 94: 10.25 95: 12.66 96: 11.22 97: 11.31 98: 11.54 99: 10.16 100: 11.62 101: 12.23 102: 12.16 103: 11.54 104: 10.98 105: 12.73 106: 12.02 107: 11.84 108: 11.04 109: 4.77 110: 10.68 111: 4.66 112: 5.97 113: 12.20 114: 6.41 115: 11.36 116: 11.43 117: 11.38 118: 6.24 119: 6.69 120: 7.59 121: 9.83 122: 3.92 123: 7.98 124: 5.05 125: 3.87 126: 10.91 127: 9.71 128: 10.03 129: 5.33 130: 4.51 131: 4.04 132: 6.41 133: 6.68 134: 4.31 135: 7.18 136: 3.51 137: 3.66 138: 3.77 139: 3.43 140: 8.69 141: 8.79 142: 10.19 143: 9.63 144: 9.12 145: 9.27 146: 10.73 147: 8.49 148: 8.01 149: 9.93 150: 9.27 151: 11.21 152: 9.10 153: 11.05 154: 7.53 155: 7.25 156: 6.37 157: 6.20 158: 8.77 159: 6.83 160: 8.16 161: 9.99 162: 9.62 163: 10.01 164: 10.00 165: 9.24 166: 8.00 167: 8.44 168: 6.24 169: 5.65 170: 6.61 171: 7.52 172: 6.63 173: 9.11 174: 3.16 175: 2.76 176: 3.00 177: 3.78 178: 6.99 179: 8.11 180: 5.67 181: 6.89 182: 5.15 183: 4.66 184: 5.48 185: 8.86 186: 5.46 187: 6.18 188: 5.89 189: 5.42 190: 5.75 191: 5.27 192: 3.90 193: 5.50 194: 5.19 195: 5.61 196: 5.67 197: 4.61 198: 8.32 199: 4.46 200: 5.55 201: 8.45 202: 10.65 203: 7.65 204: 3.44 205: 3.58 206: 4.28 207: 9.83 208: 7.64 209: 8.65 210: 3.85 211: 4.36 212: 4.10 213: 4.35 214: 6.89 215: 5.43 216: 9.86 217: 8.63 218: 8.00 219: 10.82 220: 10.79 221: 10.81 222: 10.34 223: 1.98 224: 2.82 225: 9.69 226: 8.50 227: 4.14 228: 8.42 229: 2.21 230: 2.10 231: 2.40 232: 2.41 233: 10.20 234: 7.74 235: 5.13 236: 1.93 237: 9.79 238: 1.91 239: 3.35 240: 2.11 241: 11.21 242: 11.79 243: 11.79 244: 11.79 245: 11.72 246: 11.69 247: 11.46 248: 11.48 249: 11.46 250: 13.39 251: 13.36 252: 14.00 253: 1.79 254: 1.98 255: 1.75 256: 1.75 257: 1.71 258: 1.45 259: 1.73 260: 1.69 261: 1.68 262: 1.63 263: 1.74 264: 1.76 265: 1.74 266: 1.77 267: 1.75 268: 1.68 269: 1.66 270: 1.70 271: 1.74 272: 1.81 273: 1.73 274: 1.73 275: 1.76 276: 1.73 277: 1.77 278: 1.76 279: 1.77 280: 1.77 281: 1.77 282: 1.77 283: 1.83 284: 1.83 285: 1.84 286: 1.87 287: 1.87 288: 1.88 289: 1.88 290: 1.85 291: 1.84 IR intensities (km·mol⁻¹) 1: 9.48 2: 38.35 3: 6.49 4: 3.50 5: 15.02 6: 12.20 7: 6.88 8: 7.76 9:103.34 10: 9.27 11: 3.65 12: 13.04 13: 3.46 14: 6.03 15: 4.90 16: 18.27 17: 11.82 18: 2.05 19: 1.39 20: 11.57 21: 12.42 22: 6.70 23: 4.60 24: 35.80 25: 7.08 26: 24.01 27: 12.46 28: 8.43 29: 2.40 30: 10.31 31: 64.30 32: 20.07 33: 30.57 34: 79.21 35: 30.99 36: 2.85 37: 13.26 38: 2.86 39: 14.13 40:235.23 41: 7.89 42: 4.68 43: 93.72 44: 14.17 45:116.08 46: 25.35 47: 14.37 48: 20.21 49: 8.96 50: 37.21 51: 45.39 52: 4.45 53:117.10 54: 4.62 55: 71.63 56: 18.79 57: 26.71 58: 40.51 59: 15.63 60: 69.50 61: 23.57 62: 9.99 63: 72.19 64: 16.75 65: 78.78 66: 18.07 67:382.51 68:199.00 69: 4.55 70: 2.21 71: 2.04 72: 7.00 73: 29.68 74: 57.21 75: 41.99 76:124.29 77: 55.14 78: 91.96 79: 68.09 80: 0.76 81: 94.68 82: 12.32 83: 5.93 84: 12.08 85: 8.92 86: 10.67 87: 4.29 88: 52.75 89: 20.85 90: 51.11 91: 17.25 92: 4.65 93: 1.82 94: 1.80 95:195.64 96: 51.21 97: 74.24 98: 7.55 99: 16.91 100:182.07 101: 39.02 102: 71.93 103: 10.17 104: 49.52 105: 12.29 106: 20.29 107: 19.73 108: 1.52 109: 61.51 110: 0.27 111: 73.28 112: 12.94 113: 21.81 114:222.48 115: 25.03 116: 13.59 117: 8.33 118: 28.39 119:121.80 120:468.38 121: 76.70 122:143.41 123:110.01 124:104.22 125: 89.41 126: 41.39 127: 80.59 128:211.12 129: 21.85 130: 24.27 131: 42.88 132: 69.34 133: 62.45 134: 14.43 135: 10.08 136: 50.57 137:101.30 138: 8.12 139: 6.23 140:177.47 141: 77.38 142:128.29 143: 41.10 144:124.42 145:122.07 146:126.49 147: 8.30 148:114.60 149:131.86 150:786.47 151: 15.33 152: 84.56 153:425.81 154:415.22 155: 72.82 156:190.63 157: 42.84 158:271.73 159: 13.43 160: 38.70 161:****** 162: 96.25 163:815.23 164: 61.38 165:475.11 166: 40.35 167:110.22 168: 14.72 169:243.64 170:184.07 171: 46.86 172: 91.85 173: 51.51 174:359.44 175:195.32 176: 16.71 177:218.90 178:199.84 179: 97.54 180: 13.38 181: 22.86 182: 15.43 183: 66.20 184: 51.88 185: 36.70 186:152.24 187:191.17 188:326.60 189: 26.99 190: 32.78 191: 21.66 192:301.68 193: 48.35 194: 36.96 195: 28.64 196: 39.88 197: 31.77 198:813.89 199:150.97 200:292.98 201:290.79 202:237.13 203:105.98 204: 6.02 205: 20.73 206: 7.23 207:604.54 208:599.21 209: 40.30 210: 16.11 211: 41.22 212: 37.08 213: 14.94 214:101.49 215: 56.57 216: 49.79 217:176.59 218:461.92 219:170.80 220: 12.77 221: 17.65 222:570.85 223: 50.58 224:777.41 225: 6.92 226:229.63 227:201.37 228: 15.85 229:139.79 230: 24.79 231:271.83 232:228.75 233:153.50 234:376.53 235:100.58 236: 15.11 237:859.54 238: 10.20 239: 35.12 240: 78.73 241:324.60 242: 32.18 243:158.95 244:294.64 245:442.43 246:435.15 247: 19.60 248: 68.86 249: 7.92 250:****** 251:604.34 252:****** 253: 9.81 254: 15.90 255: 34.95 256: 85.93 257: 83.54 258:229.52 259:489.20 260:260.28 261:111.81 262: 64.98 263: 39.83 264:976.20 265:125.05 266: 83.45 267:****** 268:****** 269: 53.35 270:799.07 271:645.08 272: 15.45 273:140.69 274: 18.41 275:580.59 276:296.21 277: 71.55 278:112.40 279: 37.57 280: 42.69 281: 72.28 282: 20.20 283:437.82 284: 35.98 285: 39.44 286:141.04 287:417.48 288: 12.68 289:224.12 290:385.73 291: 41.76 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 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 285 : : # 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 5.94 -2.69667 ( 0.02%) -1.68736 ( 99.98%) -1.68756 2 12.12 -2.27456 ( 0.34%) -1.47631 ( 99.66%) -1.47906 3 15.27 -2.13761 ( 0.86%) -1.40782 ( 99.14%) -1.41412 4 24.82 -1.85024 ( 5.72%) -1.26404 ( 94.28%) -1.29758 5 29.62 -1.74556 ( 10.97%) -1.21163 ( 89.03%) -1.27018 6 30.25 -1.73306 ( 11.82%) -1.20537 ( 88.18%) -1.26774 7 37.83 -1.60089 ( 24.69%) -1.13914 ( 75.31%) -1.25314 8 42.37 -1.53402 ( 34.02%) -1.10560 ( 65.98%) -1.25134 9 47.52 -1.46635 ( 44.92%) -1.07163 ( 55.08%) -1.24895 10 49.83 -1.43825 ( 49.67%) -1.05752 ( 50.33%) -1.24663 11 53.08 -1.40104 ( 55.95%) -1.03882 ( 44.05%) -1.24149 12 62.84 -1.30173 ( 71.38%) -0.98884 ( 28.62%) -1.21219 13 66.31 -1.27010 ( 75.57%) -0.97290 ( 24.43%) -1.19750 14 67.03 -1.26382 ( 76.35%) -0.96973 ( 23.65%) -1.19428 15 68.93 -1.24735 ( 78.32%) -0.96142 ( 21.68%) -1.18536 16 76.69 -1.18479 ( 84.70%) -0.92982 ( 15.30%) -1.14577 17 79.14 -1.16639 ( 86.26%) -0.92051 ( 13.74%) -1.13260 18 83.22 -1.13700 ( 88.47%) -0.90563 ( 11.53%) -1.11033 19 93.80 -1.06714 ( 92.53%) -0.87016 ( 7.47%) -1.05242 20 99.40 -1.03341 ( 93.98%) -0.85299 ( 6.02%) -1.02256 21 107.92 -0.98569 ( 95.60%) -0.82863 ( 4.40%) -0.97877 22 115.49 -0.94648 ( 96.61%) -0.80855 ( 3.39%) -0.94179 23 117.87 -0.93470 ( 96.86%) -0.80250 ( 3.14%) -0.93055 24 126.66 -0.89330 ( 97.63%) -0.78119 ( 2.37%) -0.89064 25 127.98 -0.88734 ( 97.72%) -0.77812 ( 2.28%) -0.88485 26 137.02 -0.84826 ( 98.26%) -0.75791 ( 1.74%) -0.84669 27 153.35 -0.78419 ( 98.88%) -0.72454 ( 1.12%) -0.78352 28 159.41 -0.76230 ( 99.04%) -0.71307 ( 0.96%) -0.76183 29 167.03 -0.73603 ( 99.20%) -0.69924 ( 0.80%) -0.73574 30 167.69 -0.73380 ( 99.22%) -0.69806 ( 0.78%) -0.73352 31 173.11 -0.71600 ( 99.31%) -0.68865 ( 0.69%) -0.71581 32 181.19 -0.69055 ( 99.42%) -0.67513 ( 0.58%) -0.69046 33 189.60 -0.66540 ( 99.52%) -0.66169 ( 0.48%) -0.66538 34 202.39 -0.62948 ( 99.63%) -0.64235 ( 0.37%) -0.62952 35 203.75 -0.62581 ( 99.64%) -0.64037 ( 0.36%) -0.62586 36 208.65 -0.61284 ( 99.67%) -0.63333 ( 0.33%) -0.61291 37 220.94 -0.58180 ( 99.74%) -0.61637 ( 0.26%) -0.58189 38 222.72 -0.57748 ( 99.75%) -0.61400 ( 0.25%) -0.57757 39 232.54 -0.55433 ( 99.79%) -0.60121 ( 0.21%) -0.55443 40 242.24 -0.53260 ( 99.82%) -0.58910 ( 0.18%) -0.53270 41 247.94 -0.52033 ( 99.83%) -0.58222 ( 0.17%) -0.52044 42 255.31 -0.50494 ( 99.85%) -0.57353 ( 0.15%) -0.50505 43 257.61 -0.50027 ( 99.86%) -0.57088 ( 0.14%) -0.50037 44 277.82 -0.46125 ( 99.90%) -0.54851 ( 0.10%) -0.46135 45 285.55 -0.44727 ( 99.91%) -0.54037 ( 0.09%) -0.44736 46 295.36 -0.43025 ( 99.92%) -0.53037 ( 0.08%) -0.43033 47 298.63 -0.42474 ( 99.92%) -0.52711 ( 0.08%) -0.42482 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.679E+24 30472.720 185.231 192.270 ROT 0.739E+08 888.752 2.981 38.986 INT 0.502E+32 31361.473 188.212 231.256 TR 0.247E+29 1481.254 4.968 46.138 TOT 32842.7266 193.1800 277.3935 1160.6142 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.523382E-01 0.784248E+00 0.131799E+00 0.652449E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.542763987635 Eh :: ::.................................................:: :: total energy -165.195213013846 Eh :: :: zero point energy 0.731909394668 Eh :: :: G(RRHO) w/o ZPVE -0.079460368457 Eh :: :: G(RRHO) contrib. 0.652449026212 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.195213013846 Eh | | TOTAL ENTHALPY -164.410965402866 Eh | | TOTAL FREE ENERGY -164.542763987635 Eh | | GRADIENT NORM 0.000498015804 Eh/α | | HOMO-LUMO GAP 0.094790731526 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 176 74 is not symmetric: -1.105380E-02 -3.760259E-04 -1- hessian_numhess: Hessian element 74 176 is not symmetric: -3.760259E-04 -1.105380E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:45:37.244 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 51.075 sec * cpu-time: 0 d, 0 h, 6 min, 38.944 sec * ratio c/w: 7.811 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.140 sec * cpu-time: 0 d, 0 h, 0 min, 1.111 sec * ratio c/w: 7.925 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 10.002 sec * cpu-time: 0 d, 0 h, 1 min, 19.963 sec * ratio c/w: 7.995 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 40.702 sec * cpu-time: 0 d, 0 h, 5 min, 16.205 sec * ratio c/w: 7.769 speedup