----------------------------------------------------------- | ===================== | | 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 09:48:34.856 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 0 --uhf 0 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 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 314 : : # atomic orbitals 313 : : # shells 187 : : # electrons 316 : : 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 -170.6063783 -0.170606E+03 0.352E-05 1.79 0.0 T 2 -170.6063783 0.612204E-10 0.575E-05 1.79 155.7 T 3 -170.6063783 -0.732996E-10 0.145E-05 1.79 617.9 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6712296 -18.2651 ... ... ... ... 152 2.0000 -0.3811706 -10.3722 153 2.0000 -0.3790158 -10.3135 154 2.0000 -0.3440221 -9.3613 155 2.0000 -0.3413778 -9.2894 156 2.0000 -0.3241725 -8.8212 157 2.0000 -0.3123535 -8.4996 158 2.0000 -0.2904648 -7.9039 (HOMO) 159 -0.2245125 -6.1093 (LUMO) 160 -0.2236419 -6.0856 161 -0.2227825 -6.0622 162 -0.2226849 -6.0596 163 -0.2215843 -6.0296 ... ... ... 313 1.5103032 41.0974 ------------------------------------------------------------- HL-Gap 0.0659523 Eh 1.7947 eV Fermi-level -0.2574887 Eh -7.0066 eV SCC (total) 0 d, 0 h, 0 min, 0.199 sec SCC setup ... 0 min, 0.005 sec ( 2.361%) Dispersion ... 0 min, 0.005 sec ( 2.349%) classical contributions ... 0 min, 0.000 sec ( 0.238%) integral evaluation ... 0 min, 0.019 sec ( 9.432%) iterations ... 0 min, 0.063 sec ( 31.917%) molecular gradient ... 0 min, 0.105 sec ( 52.676%) printout ... 0 min, 0.002 sec ( 1.007%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.044488985931 Eh :: :: total w/o Gsasa/hb -167.987355910181 Eh :: :: gradient norm 0.081269097080 Eh/a0 :: :: HOMO-LUMO gap 1.794652181772 eV :: ::.................................................:: :: SCC energy -170.606378323548 Eh :: :: -> isotropic ES 0.082357359200 Eh :: :: -> anisotropic ES 0.035340645531 Eh :: :: -> anisotropic XC 0.117100553194 Eh :: :: -> dispersion -0.172336146337 Eh :: :: -> Gsolv -0.063410164497 Eh :: :: -> Gelec -0.006277088747 Eh :: :: -> Gsasa -0.061656955622 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.555381779357 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 375 : : ANC micro-cycles 20 : : degrees of freedom 369 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024042788717416E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010031 0.010058 0.010124 0.010165 0.010243 0.010281 0.010385 0.010425 0.010481 0.010485 0.010550 Highest eigenvalues 1.931803 1.933096 1.946611 1.947187 1.948051 2.056157 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -170.6063783 -0.170606E+03 0.123E-05 1.79 0.0 T 2 -170.6063783 0.206342E-10 0.254E-05 1.79 351.7 T 3 -170.6063783 -0.240448E-10 0.343E-06 1.79 2607.2 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.104 sec * total energy : -168.0444890 Eh change -0.8526513E-12 Eh gradient norm : 0.0812691 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3810268 α lambda -0.2122035E-01 maximum displ.: 0.1335720 α in ANC's #86, #219, #213, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -170.7501854 -0.170750E+03 0.169E-01 1.81 0.0 T 2 -170.7503010 -0.115614E-03 0.148E-01 1.87 1.0 T 3 -170.7504299 -0.128913E-03 0.919E-02 1.87 1.0 T 4 -170.7504786 -0.487422E-04 0.375E-02 1.86 1.0 T 5 -170.7504722 0.646378E-05 0.288E-02 1.87 1.0 T 6 -170.7505101 -0.379793E-04 0.531E-03 1.87 1.7 T 7 -170.7505115 -0.134272E-05 0.345E-03 1.87 2.6 T 8 -170.7505116 -0.923343E-07 0.187E-03 1.87 4.8 T 9 -170.7505116 -0.409321E-07 0.529E-04 1.87 16.9 T 10 -170.7505116 -0.249943E-08 0.385E-04 1.87 23.2 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.104 sec * total energy : -168.0589231 Eh change -0.1443411E-01 Eh gradient norm : 0.0318431 Eh/α predicted -0.1215146E-01 ( -15.81%) displ. norm : 0.3309272 α lambda -0.5528444E-02 maximum displ.: 0.1330103 α in ANC's #86, #55, #88, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -170.8192934 -0.170819E+03 0.134E-01 1.84 0.0 T 2 -170.8188858 0.407602E-03 0.144E-01 1.89 1.0 T 3 -170.8194414 -0.555669E-03 0.687E-02 1.90 1.0 T 4 -170.8195677 -0.126274E-03 0.391E-02 1.89 1.0 T 5 -170.8195882 -0.204867E-04 0.263E-02 1.90 1.0 T 6 -170.8195990 -0.107673E-04 0.430E-03 1.90 2.1 T 7 -170.8195992 -0.199297E-06 0.295E-03 1.90 3.0 T 8 -170.8195991 0.478420E-07 0.202E-03 1.90 4.4 T 9 -170.8195992 -0.700613E-07 0.993E-04 1.90 9.0 T 10 -170.8195992 -0.212402E-07 0.432E-04 1.90 20.7 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.104 sec * total energy : -168.0621564 Eh change -0.3233315E-02 Eh gradient norm : 0.0105342 Eh/α predicted -0.3068009E-02 ( -5.11%) displ. norm : 0.2246813 α lambda -0.8741161E-03 maximum displ.: 0.0527408 α in ANC's #45, #40, #27, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -170.8270111 -0.170827E+03 0.413E-02 1.87 0.0 T 2 -170.8269794 0.316637E-04 0.434E-02 1.88 1.0 T 3 -170.8270187 -0.393557E-04 0.246E-02 1.89 1.0 T 4 -170.8270279 -0.916628E-05 0.173E-02 1.89 1.0 T 5 -170.8270306 -0.271615E-05 0.430E-03 1.89 2.1 T 6 -170.8270308 -0.153496E-06 0.163E-03 1.89 5.5 T 7 -170.8270308 -0.240971E-07 0.103E-03 1.89 8.7 T 8 -170.8270308 -0.971036E-08 0.435E-04 1.89 20.6 T 9 -170.8270308 0.270916E-08 0.341E-04 1.89 26.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.104 sec * total energy : -168.0626348 Eh change -0.4784187E-03 Eh gradient norm : 0.0084282 Eh/α predicted -0.4591282E-03 ( -4.03%) displ. norm : 0.4474214 α lambda -0.1449875E-02 maximum displ.: 0.1145461 α in ANC's #6, #18, #27, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -170.8293662 -0.170829E+03 0.199E-01 1.85 0.0 T 2 -170.8289402 0.426083E-03 0.343E-01 1.86 1.0 T 3 -170.8296186 -0.678474E-03 0.477E-02 1.87 1.0 T 4 -170.8296151 0.353213E-05 0.543E-02 1.87 1.0 T 5 -170.8296248 -0.974829E-05 0.159E-02 1.87 1.0 T 6 -170.8296268 -0.196048E-05 0.579E-03 1.87 1.5 T 7 -170.8296269 -0.749755E-07 0.289E-03 1.87 3.1 T 8 -170.8296269 -0.560290E-07 0.132E-03 1.87 6.8 T 9 -170.8296270 -0.186959E-07 0.751E-04 1.87 11.9 T 10 -170.8296270 -0.410228E-08 0.311E-04 1.87 28.8 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.104 sec * total energy : -168.0624923 Eh change 0.1425254E-03 Eh gradient norm : 0.0178325 Eh/α predicted -0.8700982E-03 (-710.49%) displ. norm : 0.1274751 α lambda -0.1267117E-02 maximum displ.: 0.0347935 α in ANC's #86, #59, #62, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -170.8245263 -0.170825E+03 0.712E-02 1.88 0.0 T 2 -170.8244682 0.581030E-04 0.113E-01 1.87 1.0 T 3 -170.8245621 -0.938787E-04 0.230E-02 1.87 1.0 T 4 -170.8245604 0.164766E-05 0.256E-02 1.87 1.0 T 5 -170.8245636 -0.322531E-05 0.552E-03 1.87 1.6 T 6 -170.8245640 -0.350673E-06 0.251E-03 1.87 3.6 T 7 -170.8245640 -0.308550E-07 0.146E-03 1.87 6.1 T 8 -170.8245640 -0.112833E-07 0.675E-04 1.87 13.3 T 9 -170.8245640 -0.218103E-08 0.393E-04 1.87 22.8 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.104 sec * total energy : -168.0632345 Eh change -0.7422370E-03 Eh gradient norm : 0.0054472 Eh/α predicted -0.6438584E-03 ( -13.25%) displ. norm : 0.1471291 α lambda -0.2270646E-03 maximum displ.: 0.0649051 α in ANC's #6, #13, #21, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -170.8228776 -0.170823E+03 0.234E-02 1.88 0.0 T 2 -170.8228560 0.216023E-04 0.285E-02 1.88 1.0 T 3 -170.8228829 -0.269329E-04 0.129E-02 1.87 1.0 T 4 -170.8228858 -0.284188E-05 0.884E-03 1.87 1.0 T 5 -170.8228862 -0.437428E-06 0.278E-03 1.87 3.2 T 6 -170.8228863 -0.644271E-07 0.848E-04 1.87 10.5 T 7 -170.8228863 -0.241553E-08 0.596E-04 1.87 15.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.104 sec * total energy : -168.0634140 Eh change -0.1794644E-03 Eh gradient norm : 0.0025217 Eh/α predicted -0.1159943E-03 ( -35.37%) displ. norm : 0.3627347 α lambda -0.3425061E-03 maximum displ.: 0.1594172 α in ANC's #6, #13, #18, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -170.8210562 -0.170821E+03 0.587E-02 1.88 0.0 T 2 -170.8209844 0.718466E-04 0.875E-02 1.88 1.0 T 3 -170.8210869 -0.102573E-03 0.206E-02 1.87 1.0 T 4 -170.8210834 0.352002E-05 0.219E-02 1.87 1.0 T 5 -170.8210892 -0.581980E-05 0.682E-03 1.87 1.3 T 6 -170.8210900 -0.776092E-06 0.199E-03 1.87 4.5 T 7 -170.8210900 -0.111377E-07 0.958E-04 1.87 9.3 T 8 -170.8210900 -0.595946E-08 0.558E-04 1.87 16.0 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.104 sec * total energy : -168.0636612 Eh change -0.2472423E-03 Eh gradient norm : 0.0038844 Eh/α predicted -0.1937865E-03 ( -21.62%) displ. norm : 0.3668165 α lambda -0.2446029E-03 maximum displ.: 0.1730542 α in ANC's #6, #13, #21, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -170.8231077 -0.170823E+03 0.328E-02 1.87 0.0 T 2 -170.8231058 0.181329E-05 0.300E-02 1.87 1.0 T 3 -170.8231098 -0.393745E-05 0.228E-02 1.87 1.0 T 4 -170.8231130 -0.318610E-05 0.834E-03 1.87 1.1 T 5 -170.8231133 -0.350874E-06 0.474E-03 1.87 1.9 T 6 -170.8231136 -0.252622E-06 0.733E-04 1.87 12.2 T 7 -170.8231136 -0.679165E-09 0.872E-04 1.87 10.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.104 sec * total energy : -168.0638411 Eh change -0.1798086E-03 Eh gradient norm : 0.0050665 Eh/α predicted -0.1387595E-03 ( -22.83%) displ. norm : 0.3816313 α lambda -0.2279352E-03 maximum displ.: 0.1853564 α in ANC's #6, #13, #18, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -170.8245210 -0.170825E+03 0.636E-02 1.87 0.0 T 2 -170.8244515 0.694762E-04 0.104E-01 1.87 1.0 T 3 -170.8245526 -0.101088E-03 0.178E-02 1.86 1.0 T 4 -170.8245496 0.302129E-05 0.204E-02 1.87 1.0 T 5 -170.8245535 -0.388335E-05 0.576E-03 1.86 1.6 T 6 -170.8245540 -0.571000E-06 0.184E-03 1.86 4.9 T 7 -170.8245540 -0.172017E-07 0.702E-04 1.86 12.7 T 8 -170.8245540 -0.148569E-08 0.538E-04 1.86 16.6 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.104 sec * total energy : -168.0640104 Eh change -0.1693767E-03 Eh gradient norm : 0.0030149 Eh/α predicted -0.1305667E-03 ( -22.91%) displ. norm : 0.3937605 α lambda -0.2384278E-03 maximum displ.: 0.2028567 α in ANC's #6, #13, #20, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -170.8280060 -0.170828E+03 0.359E-02 1.86 0.0 T 2 -170.8280006 0.543374E-05 0.364E-02 1.86 1.0 T 3 -170.8280090 -0.843150E-05 0.199E-02 1.87 1.0 T 4 -170.8280095 -0.468521E-06 0.131E-02 1.86 1.0 T 5 -170.8280111 -0.161027E-05 0.359E-03 1.86 2.5 T 6 -170.8280113 -0.226019E-06 0.914E-04 1.86 9.8 T 7 -170.8280113 -0.591936E-08 0.455E-04 1.86 19.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0641849 Eh change -0.1744346E-03 Eh gradient norm : 0.0034918 Eh/α predicted -0.1376982E-03 ( -21.06%) displ. norm : 0.3593395 α lambda -0.1852652E-03 maximum displ.: 0.1913435 α in ANC's #6, #13, #20, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -170.8289433 -0.170829E+03 0.325E-02 1.86 0.0 T 2 -170.8289331 0.102333E-04 0.306E-02 1.86 1.0 T 3 -170.8289420 -0.891815E-05 0.193E-02 1.86 1.0 T 4 -170.8289455 -0.349354E-05 0.130E-02 1.87 1.0 T 5 -170.8289479 -0.235175E-05 0.305E-03 1.86 2.9 T 6 -170.8289481 -0.283978E-06 0.653E-04 1.86 13.7 T 7 -170.8289482 -0.217415E-08 0.511E-04 1.86 17.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0643250 Eh change -0.1401834E-03 Eh gradient norm : 0.0028503 Eh/α predicted -0.1045945E-03 ( -25.39%) displ. norm : 0.3266873 α lambda -0.1420154E-03 maximum displ.: 0.1801697 α in ANC's #6, #20, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -170.8280057 -0.170828E+03 0.310E-02 1.87 0.0 T 2 -170.8280010 0.470776E-05 0.305E-02 1.87 1.0 T 3 -170.8280066 -0.566392E-05 0.166E-02 1.86 1.0 T 4 -170.8280062 0.427411E-06 0.108E-02 1.87 1.0 T 5 -170.8280085 -0.231844E-05 0.895E-04 1.87 10.0 T 6 -170.8280085 -0.252478E-07 0.610E-04 1.87 14.7 T 7 -170.8280086 -0.689187E-08 0.361E-04 1.87 24.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.104 sec * total energy : -168.0644321 Eh change -0.1070709E-03 Eh gradient norm : 0.0021899 Eh/α predicted -0.7858890E-04 ( -26.60%) displ. norm : 0.2721141 α lambda -0.1014934E-03 maximum displ.: 0.1553706 α in ANC's #6, #24, #8, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -170.8272235 -0.170827E+03 0.254E-02 1.87 0.0 T 2 -170.8272178 0.571956E-05 0.262E-02 1.87 1.0 T 3 -170.8272244 -0.663585E-05 0.142E-02 1.86 1.0 T 4 -170.8272248 -0.422332E-06 0.115E-02 1.87 1.0 T 5 -170.8272264 -0.153768E-05 0.107E-03 1.87 8.4 T 6 -170.8272264 -0.231013E-07 0.637E-04 1.87 14.0 T 7 -170.8272264 -0.856582E-08 0.324E-04 1.87 27.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0645112 Eh change -0.7906058E-04 Eh gradient norm : 0.0015257 Eh/α predicted -0.5450639E-04 ( -31.06%) displ. norm : 0.3772137 α lambda -0.9090614E-04 maximum displ.: 0.2174094 α in ANC's #6, #24, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -170.8262134 -0.170826E+03 0.320E-02 1.87 0.0 T 2 -170.8262120 0.137572E-05 0.301E-02 1.87 1.0 T 3 -170.8262145 -0.248568E-05 0.198E-02 1.87 1.0 T 4 -170.8262150 -0.468163E-06 0.100E-02 1.87 1.0 T 5 -170.8262159 -0.902932E-06 0.148E-03 1.87 6.1 T 6 -170.8262160 -0.839520E-07 0.680E-04 1.87 13.2 T 7 -170.8262160 -0.243742E-08 0.586E-04 1.87 15.3 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.105 sec * total energy : -168.0646068 Eh change -0.9564613E-04 Eh gradient norm : 0.0022451 Eh/α predicted -0.4832893E-04 ( -49.47%) displ. norm : 0.1793342 α lambda -0.6285585E-04 maximum displ.: 0.1027220 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -170.8267844 -0.170827E+03 0.153E-02 1.87 0.0 T 2 -170.8267839 0.451432E-06 0.139E-02 1.87 1.0 T 3 -170.8267847 -0.787986E-06 0.832E-03 1.87 1.1 T 4 -170.8267848 -0.737355E-07 0.241E-03 1.87 3.7 T 5 -170.8267850 -0.223692E-06 0.140E-03 1.87 6.4 T 6 -170.8267852 -0.165583E-06 0.417E-04 1.87 21.4 T 7 -170.8267852 0.126801E-08 0.261E-04 1.87 34.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0646605 Eh change -0.5369716E-04 Eh gradient norm : 0.0019242 Eh/α predicted -0.3244031E-04 ( -39.59%) displ. norm : 0.4344062 α lambda -0.9777559E-04 maximum displ.: 0.2389595 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -170.8277246 -0.170828E+03 0.418E-02 1.87 0.0 T 2 -170.8277095 0.151448E-04 0.468E-02 1.87 1.0 T 3 -170.8277310 -0.215488E-04 0.188E-02 1.87 1.0 T 4 -170.8277269 0.406244E-05 0.122E-02 1.87 1.0 T 5 -170.8277335 -0.653566E-05 0.477E-03 1.87 1.9 T 6 -170.8277340 -0.556973E-06 0.123E-03 1.87 7.3 T 7 -170.8277340 -0.764183E-08 0.753E-04 1.87 11.9 T 8 -170.8277341 -0.232506E-07 0.273E-04 1.87 32.8 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.104 sec * total energy : -168.0647501 Eh change -0.8959478E-04 Eh gradient norm : 0.0016679 Eh/α predicted -0.5299200E-04 ( -40.85%) displ. norm : 0.2228303 α lambda -0.3731526E-04 maximum displ.: 0.1271112 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -170.8278617 -0.170828E+03 0.191E-02 1.87 0.0 T 2 -170.8278608 0.950760E-06 0.175E-02 1.87 1.0 T 3 -170.8278620 -0.126571E-05 0.111E-02 1.87 1.0 T 4 -170.8278624 -0.403203E-06 0.487E-03 1.87 1.8 T 5 -170.8278627 -0.264836E-06 0.183E-03 1.87 4.9 T 6 -170.8278627 -0.581799E-07 0.460E-04 1.87 19.4 T 7 -170.8278627 -0.672202E-09 0.254E-04 1.87 35.2 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.105 sec * total energy : -168.0647982 Eh change -0.4811008E-04 Eh gradient norm : 0.0013360 Eh/α predicted -0.1907072E-04 ( -60.36%) displ. norm : 0.4352557 α lambda -0.8697134E-04 maximum displ.: 0.2362103 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -170.8276264 -0.170828E+03 0.426E-02 1.87 0.0 T 2 -170.8276190 0.738089E-05 0.464E-02 1.87 1.0 T 3 -170.8276307 -0.117155E-04 0.215E-02 1.87 1.0 T 4 -170.8276312 -0.500044E-06 0.964E-03 1.87 1.0 T 5 -170.8276320 -0.794310E-06 0.300E-03 1.87 3.0 T 6 -170.8276321 -0.125392E-06 0.110E-03 1.87 8.1 T 7 -170.8276322 -0.563932E-08 0.478E-04 1.87 18.7 T 8 -170.8276322 -0.172378E-09 0.167E-04 1.87 53.6 T SCC iter. ... 0 min, 0.143 sec gradient ... 0 min, 0.105 sec * total energy : -168.0648996 Eh change -0.1013614E-03 Eh gradient norm : 0.0016506 Eh/α predicted -0.4715015E-04 ( -53.48%) displ. norm : 0.5287499 α lambda -0.8138832E-04 maximum displ.: 0.2822039 α in ANC's #6, #3, #9, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -170.8267073 -0.170827E+03 0.513E-02 1.87 0.0 T 2 -170.8266969 0.104243E-04 0.491E-02 1.87 1.0 T 3 -170.8267090 -0.121498E-04 0.307E-02 1.87 1.0 T 4 -170.8267121 -0.306214E-05 0.157E-02 1.87 1.0 T 5 -170.8267146 -0.251490E-05 0.379E-03 1.87 2.4 T 6 -170.8267149 -0.328011E-06 0.127E-03 1.87 7.0 T 7 -170.8267149 -0.684835E-08 0.635E-04 1.87 14.1 T 8 -170.8267149 0.843272E-10 0.389E-04 1.87 23.0 T SCC iter. ... 0 min, 0.144 sec gradient ... 0 min, 0.105 sec * total energy : -168.0649880 Eh change -0.8836186E-04 Eh gradient norm : 0.0022748 Eh/α predicted -0.4575714E-04 ( -48.22%) displ. norm : 0.3146448 α lambda -0.5624654E-04 maximum displ.: 0.1683582 α in ANC's #6, #3, #9, ... * RMSD in coord.: 0.4287765 α energy gain -0.2049897E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0023264436249164E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010041 0.010057 0.010143 0.010190 0.010261 0.010298 0.010431 0.010466 0.010524 0.010606 0.010647 Highest eigenvalues 2.019931 2.021357 2.029523 2.032829 2.033040 2.230947 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -170.8266906 -0.170827E+03 0.338E-02 1.87 0.0 T 2 -170.8266840 0.665522E-05 0.386E-02 1.88 1.0 T 3 -170.8266932 -0.924579E-05 0.170E-02 1.87 1.0 T 4 -170.8266928 0.348851E-06 0.111E-02 1.87 1.0 T 5 -170.8266942 -0.133586E-05 0.167E-03 1.87 5.4 T 6 -170.8266942 -0.511945E-07 0.853E-04 1.87 10.5 T 7 -170.8266942 -0.374519E-08 0.312E-04 1.87 28.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0650347 Eh change -0.4674975E-04 Eh gradient norm : 0.0017969 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0502399 α lambda -0.1941583E-04 maximum displ.: 0.0160243 α in ANC's #29, #40, #45, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -170.8277163 -0.170828E+03 0.111E-02 1.88 0.0 T 2 -170.8277129 0.349152E-05 0.160E-02 1.88 1.0 T 3 -170.8277175 -0.469002E-05 0.460E-03 1.87 1.9 T 4 -170.8277175 0.475885E-07 0.532E-03 1.87 1.7 T 5 -170.8277177 -0.213169E-06 0.922E-04 1.87 9.7 T 6 -170.8277177 -0.122782E-08 0.451E-04 1.87 19.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.105 sec * total energy : -168.0650550 Eh change -0.2027732E-04 Eh gradient norm : 0.0013108 Eh/α predicted -0.1013709E-04 ( -50.01%) displ. norm : 0.2507161 α lambda -0.8422203E-04 maximum displ.: 0.0805399 α in ANC's #29, #40, #6, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -170.8308732 -0.170831E+03 0.586E-02 1.88 0.0 T 2 -170.8308088 0.643680E-04 0.813E-02 1.88 1.0 T 3 -170.8308986 -0.897782E-04 0.235E-02 1.87 1.0 T 4 -170.8308959 0.266936E-05 0.247E-02 1.88 1.0 T 5 -170.8309024 -0.647761E-05 0.599E-03 1.87 1.5 T 6 -170.8309028 -0.397535E-06 0.218E-03 1.87 4.1 T 7 -170.8309028 -0.109872E-07 0.124E-03 1.87 7.2 T 8 -170.8309028 -0.115427E-07 0.761E-04 1.87 11.8 T 9 -170.8309028 -0.303689E-08 0.275E-04 1.87 32.6 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.105 sec * total energy : -168.0649467 Eh change 0.1082590E-03 Eh gradient norm : 0.0087293 Eh/α predicted -0.4329962E-04 (-140.00%) displ. norm : 0.0653497 α lambda -0.1855535E-03 maximum displ.: 0.0218524 α in ANC's #29, #40, #33, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -170.8291327 -0.170829E+03 0.226E-02 1.87 0.0 T 2 -170.8291250 0.767156E-05 0.305E-02 1.87 1.0 T 3 -170.8291362 -0.111920E-04 0.912E-03 1.87 1.0 T 4 -170.8291361 0.948000E-07 0.872E-03 1.87 1.0 T 5 -170.8291368 -0.678415E-06 0.203E-03 1.87 4.4 T 6 -170.8291368 -0.470354E-07 0.810E-04 1.87 11.0 T 7 -170.8291368 -0.607287E-09 0.545E-04 1.87 16.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0650714 Eh change -0.1246971E-03 Eh gradient norm : 0.0033086 Eh/α predicted -0.9317499E-04 ( -25.28%) displ. norm : 0.0405582 α lambda -0.4280042E-04 maximum displ.: 0.0171843 α in ANC's #40, #33, #29, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -170.8278176 -0.170828E+03 0.149E-02 1.87 0.0 T 2 -170.8278135 0.411506E-05 0.223E-02 1.87 1.0 T 3 -170.8278196 -0.601737E-05 0.500E-03 1.87 1.8 T 4 -170.8278194 0.176074E-06 0.550E-03 1.87 1.6 T 5 -170.8278197 -0.335249E-06 0.152E-03 1.87 5.9 T 6 -170.8278197 -0.300589E-07 0.568E-04 1.87 15.7 T 7 -170.8278197 -0.878828E-09 0.292E-04 1.87 30.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0650951 Eh change -0.2372781E-04 Eh gradient norm : 0.0007317 Eh/α predicted -0.2143711E-04 ( -9.65%) displ. norm : 0.0412838 α lambda -0.5980043E-05 maximum displ.: 0.0186596 α in ANC's #6, #3, #14, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -170.8277094 -0.170828E+03 0.595E-03 1.87 0.0 T 2 -170.8277093 0.683695E-07 0.560E-03 1.87 1.6 T 3 -170.8277094 -0.110204E-06 0.340E-03 1.87 2.6 T 4 -170.8277095 -0.332902E-07 0.878E-04 1.87 10.2 T 5 -170.8277095 -0.820702E-08 0.422E-04 1.87 21.2 T SCC iter. ... 0 min, 0.089 sec gradient ... 0 min, 0.105 sec * total energy : -168.0651027 Eh change -0.7603044E-05 Eh gradient norm : 0.0006328 Eh/α predicted -0.2993018E-05 ( -60.63%) displ. norm : 0.1687021 α lambda -0.1975186E-04 maximum displ.: 0.0732774 α in ANC's #6, #3, #14, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -170.8274331 -0.170827E+03 0.207E-02 1.87 0.0 T 2 -170.8274330 0.111745E-06 0.138E-02 1.87 1.0 T 3 -170.8274310 0.198842E-05 0.181E-02 1.87 1.0 T 4 -170.8274333 -0.232207E-05 0.254E-03 1.87 3.5 T 5 -170.8274334 -0.702292E-07 0.834E-04 1.87 10.7 T 6 -170.8274334 -0.125138E-07 0.271E-04 1.87 33.0 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.105 sec * total energy : -168.0651248 Eh change -0.2205431E-04 Eh gradient norm : 0.0010069 Eh/α predicted -0.1000213E-04 ( -54.65%) displ. norm : 0.2023677 α lambda -0.1552394E-04 maximum displ.: 0.0901205 α in ANC's #6, #3, #14, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -170.8274028 -0.170827E+03 0.242E-02 1.87 0.0 T 2 -170.8274014 0.136101E-05 0.162E-02 1.87 1.0 T 3 -170.8273872 0.142626E-04 0.249E-02 1.87 1.0 T 4 -170.8274033 -0.160798E-04 0.413E-03 1.87 2.2 T 5 -170.8274036 -0.330628E-06 0.159E-03 1.87 5.6 T 6 -170.8274036 -0.434521E-07 0.364E-04 1.87 24.6 T 7 -170.8274036 -0.367493E-09 0.323E-04 1.87 27.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.105 sec * total energy : -168.0651414 Eh change -0.1663286E-04 Eh gradient norm : 0.0010929 Eh/α predicted -0.7903801E-05 ( -52.48%) displ. norm : 0.1778459 α lambda -0.1189470E-04 maximum displ.: 0.0833083 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -170.8274519 -0.170827E+03 0.202E-02 1.87 0.0 T 2 -170.8274519 0.264545E-07 0.132E-02 1.87 1.0 T 3 -170.8274508 0.107612E-05 0.167E-02 1.87 1.0 T 4 -170.8274521 -0.128698E-05 0.934E-04 1.87 9.6 T 5 -170.8274521 -0.189527E-07 0.611E-04 1.87 14.6 T 6 -170.8274521 -0.459281E-08 0.246E-04 1.87 36.4 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.105 sec * total energy : -168.0651557 Eh change -0.1429878E-04 Eh gradient norm : 0.0008062 Eh/α predicted -0.6033353E-05 ( -57.81%) displ. norm : 0.2503325 α lambda -0.1843257E-04 maximum displ.: 0.1193963 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -170.8278155 -0.170828E+03 0.275E-02 1.87 0.0 T 2 -170.8278151 0.397549E-06 0.199E-02 1.87 1.0 T 3 -170.8278137 0.139393E-05 0.221E-02 1.87 1.0 T 4 -170.8278159 -0.214574E-05 0.215E-03 1.87 4.2 T 5 -170.8278160 -0.868621E-07 0.821E-04 1.87 10.9 T 6 -170.8278160 -0.132146E-07 0.273E-04 1.87 32.8 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.105 sec * total energy : -168.0651787 Eh change -0.2299576E-04 Eh gradient norm : 0.0006018 Eh/α predicted -0.9473726E-05 ( -58.80%) displ. norm : 0.3763342 α lambda -0.2771976E-04 maximum displ.: 0.1817113 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -170.8276317 -0.170828E+03 0.407E-02 1.87 0.0 T 2 -170.8276311 0.591323E-06 0.292E-02 1.87 1.0 T 3 -170.8276287 0.231809E-05 0.323E-02 1.86 1.0 T 4 -170.8276325 -0.378835E-05 0.300E-03 1.87 3.0 T 5 -170.8276326 -0.766305E-07 0.127E-03 1.87 7.0 T 6 -170.8276326 -0.115372E-07 0.436E-04 1.87 20.5 T 7 -170.8276326 -0.152909E-08 0.325E-04 1.87 27.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0652108 Eh change -0.3210411E-04 Eh gradient norm : 0.0009288 Eh/α predicted -0.1473705E-04 ( -54.10%) displ. norm : 0.3653960 α lambda -0.2470992E-04 maximum displ.: 0.1785533 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -170.8276666 -0.170828E+03 0.401E-02 1.86 0.0 T 2 -170.8276655 0.105640E-05 0.306E-02 1.86 1.0 T 3 -170.8276645 0.101556E-05 0.295E-02 1.86 1.0 T 4 -170.8276678 -0.325636E-05 0.305E-03 1.86 2.9 T 5 -170.8276679 -0.912446E-07 0.150E-03 1.86 6.0 T 6 -170.8276679 -0.158599E-07 0.442E-04 1.86 20.2 T 7 -170.8276679 -0.488171E-09 0.385E-04 1.86 23.2 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.105 sec * total energy : -168.0652391 Eh change -0.2824991E-04 Eh gradient norm : 0.0010562 Eh/α predicted -0.1309174E-04 ( -53.66%) displ. norm : 0.3207892 α lambda -0.2195979E-04 maximum displ.: 0.1582770 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -170.8279136 -0.170828E+03 0.347E-02 1.86 0.0 T 2 -170.8279136 -0.194031E-07 0.222E-02 1.86 1.0 T 3 -170.8279081 0.550680E-05 0.325E-02 1.86 1.0 T 4 -170.8279141 -0.604230E-05 0.465E-03 1.86 1.9 T 5 -170.8279143 -0.164864E-06 0.181E-03 1.86 4.9 T 6 -170.8279143 -0.300695E-07 0.388E-04 1.86 23.1 T 7 -170.8279143 -0.693376E-09 0.353E-04 1.86 25.3 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.105 sec * total energy : -168.0652645 Eh change -0.2540119E-04 Eh gradient norm : 0.0008997 Eh/α predicted -0.1148299E-04 ( -54.79%) displ. norm : 0.3289939 α lambda -0.2264889E-04 maximum displ.: 0.1626022 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -170.8276079 -0.170828E+03 0.361E-02 1.86 0.0 T 2 -170.8276080 -0.818080E-07 0.220E-02 1.86 1.0 T 3 -170.8275976 0.103516E-04 0.298E-02 1.86 1.0 T 4 -170.8276085 -0.108472E-04 0.397E-03 1.86 2.3 T 5 -170.8276086 -0.130670E-06 0.182E-03 1.86 4.9 T 6 -170.8276086 -0.281526E-07 0.322E-04 1.86 27.8 T 7 -170.8276086 0.213333E-09 0.152E-04 1.86 58.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0652911 Eh change -0.2666304E-04 Eh gradient norm : 0.0006641 Eh/α predicted -0.1187381E-04 ( -55.47%) displ. norm : 0.4114688 α lambda -0.2660023E-04 maximum displ.: 0.2040577 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -170.8271549 -0.170827E+03 0.453E-02 1.86 0.0 T 2 -170.8271542 0.723144E-06 0.298E-02 1.86 1.0 T 3 -170.8271438 0.104068E-04 0.390E-02 1.86 1.0 T 4 -170.8271557 -0.119204E-04 0.778E-03 1.86 1.1 T 5 -170.8271561 -0.437474E-06 0.130E-03 1.86 6.9 T 6 -170.8271561 -0.223029E-07 0.635E-04 1.86 14.1 T 7 -170.8271561 -0.237173E-08 0.433E-04 1.86 20.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0653212 Eh change -0.3003890E-04 Eh gradient norm : 0.0008467 Eh/α predicted -0.1430417E-04 ( -52.38%) displ. norm : 0.3836168 α lambda -0.2246456E-04 maximum displ.: 0.1915942 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -170.8269144 -0.170827E+03 0.416E-02 1.86 0.0 T 2 -170.8269137 0.743958E-06 0.295E-02 1.86 1.0 T 3 -170.8269106 0.314151E-05 0.326E-02 1.86 1.0 T 4 -170.8269153 -0.479307E-05 0.504E-03 1.86 1.8 T 5 -170.8269156 -0.246919E-06 0.101E-03 1.86 8.9 T 6 -170.8269156 -0.143984E-07 0.528E-04 1.86 16.9 T 7 -170.8269156 0.730722E-10 0.445E-04 1.86 20.1 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.105 sec * total energy : -168.0653467 Eh change -0.2555678E-04 Eh gradient norm : 0.0010273 Eh/α predicted -0.1196782E-04 ( -53.17%) displ. norm : 0.3762191 α lambda -0.2304822E-04 maximum displ.: 0.1886444 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -170.8271695 -0.170827E+03 0.403E-02 1.86 0.0 T 2 -170.8271681 0.138124E-05 0.316E-02 1.86 1.0 T 3 -170.8271678 0.311011E-06 0.281E-02 1.86 1.0 T 4 -170.8271709 -0.311767E-05 0.543E-03 1.86 1.6 T 5 -170.8271712 -0.291961E-06 0.180E-03 1.86 5.0 T 6 -170.8271713 -0.400763E-07 0.513E-04 1.86 17.5 T 7 -170.8271712 0.167913E-08 0.512E-04 1.86 17.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0653725 Eh change -0.2574601E-04 Eh gradient norm : 0.0010467 Eh/α predicted -0.1225058E-04 ( -52.42%) displ. norm : 0.3550076 α lambda -0.2337856E-04 maximum displ.: 0.1776484 α in ANC's #6, #3, #19, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -170.8275989 -0.170828E+03 0.363E-02 1.87 0.0 T 2 -170.8275981 0.821929E-06 0.283E-02 1.86 1.0 T 3 -170.8275978 0.285267E-06 0.254E-02 1.86 1.0 T 4 -170.8276005 -0.267175E-05 0.621E-03 1.86 1.4 T 5 -170.8276008 -0.303744E-06 0.247E-03 1.86 3.6 T 6 -170.8276009 -0.609167E-07 0.501E-04 1.86 17.8 T 7 -170.8276009 -0.427292E-09 0.423E-04 1.86 21.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0653979 Eh change -0.2540464E-04 Eh gradient norm : 0.0009690 Eh/α predicted -0.1234826E-04 ( -51.39%) displ. norm : 0.3730634 α lambda -0.2285312E-04 maximum displ.: 0.1863105 α in ANC's #6, #3, #19, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -170.8275753 -0.170828E+03 0.364E-02 1.87 0.0 T 2 -170.8275753 0.343745E-07 0.239E-02 1.86 1.0 T 3 -170.8275667 0.853965E-05 0.324E-02 1.86 1.0 T 4 -170.8275766 -0.987161E-05 0.502E-03 1.86 1.8 T 5 -170.8275769 -0.279329E-06 0.250E-03 1.86 3.6 T 6 -170.8275770 -0.609921E-07 0.431E-04 1.86 20.7 T 7 -170.8275770 0.162774E-08 0.543E-04 1.86 16.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0654195 Eh change -0.2157886E-04 Eh gradient norm : 0.0012683 Eh/α predicted -0.1213749E-04 ( -43.75%) displ. norm : 0.2243980 α lambda -0.1707054E-04 maximum displ.: 0.1076173 α in ANC's #6, #3, #19, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -170.8290141 -0.170829E+03 0.208E-02 1.87 0.0 T 2 -170.8290132 0.822597E-06 0.159E-02 1.86 1.0 T 3 -170.8290117 0.157861E-05 0.169E-02 1.86 1.0 T 4 -170.8290148 -0.319132E-05 0.379E-03 1.86 2.4 T 5 -170.8290150 -0.113634E-06 0.210E-03 1.86 4.3 T 6 -170.8290150 -0.484209E-07 0.347E-04 1.86 25.7 T 7 -170.8290150 0.309569E-09 0.433E-04 1.86 20.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0654352 Eh change -0.1574857E-04 Eh gradient norm : 0.0010158 Eh/α predicted -0.8727781E-05 ( -44.58%) displ. norm : 0.2970676 α lambda -0.1438508E-04 maximum displ.: 0.1478235 α in ANC's #6, #3, #18, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -170.8268362 -0.170827E+03 0.298E-02 1.86 0.0 T 2 -170.8268336 0.258274E-05 0.233E-02 1.86 1.0 T 3 -170.8268315 0.207892E-05 0.223E-02 1.86 1.0 T 4 -170.8268371 -0.556211E-05 0.693E-03 1.86 1.3 T 5 -170.8268376 -0.509537E-06 0.107E-03 1.86 8.4 T 6 -170.8268376 -0.277406E-07 0.393E-04 1.86 22.8 T 7 -170.8268376 0.627352E-09 0.446E-04 1.86 20.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.106 sec * total energy : -168.0654465 Eh change -0.1132431E-04 Eh gradient norm : 0.0015798 Eh/α predicted -0.7479484E-05 ( -33.95%) displ. norm : 0.1168995 α lambda -0.1536612E-04 maximum displ.: 0.0533746 α in ANC's #10, #6, #3, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -170.8293229 -0.170829E+03 0.161E-02 1.86 0.0 T 2 -170.8293202 0.270936E-05 0.222E-02 1.86 1.0 T 3 -170.8293243 -0.407232E-05 0.620E-03 1.86 1.4 T 4 -170.8293240 0.284742E-06 0.510E-03 1.86 1.8 T 5 -170.8293244 -0.391653E-06 0.156E-03 1.86 5.7 T 6 -170.8293244 -0.441916E-07 0.455E-04 1.86 19.6 T 7 -170.8293244 -0.142316E-08 0.243E-04 1.86 36.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.105 sec * total energy : -168.0654557 Eh change -0.9200922E-05 Eh gradient norm : 0.0011983 Eh/α predicted -0.7732715E-05 ( -15.96%) displ. norm : 0.1060337 α lambda -0.7603359E-05 maximum displ.: 0.0497996 α in ANC's #6, #3, #18, ... * RMSD in coord.: 0.4173681 α energy gain -0.4677950E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020614088359489E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010039 0.010057 0.010144 0.010187 0.010248 0.010299 0.010416 0.010451 0.010524 0.010589 0.010650 Highest eigenvalues 2.020827 2.022363 2.029506 2.033032 2.033500 2.225992 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -170.8285061 -0.170829E+03 0.120E-02 1.86 0.0 T 2 -170.8285059 0.185943E-06 0.101E-02 1.86 1.0 T 3 -170.8285061 -0.157621E-06 0.766E-03 1.86 1.2 T 4 -170.8285063 -0.210005E-06 0.196E-03 1.86 4.6 T 5 -170.8285063 -0.309788E-07 0.513E-04 1.86 17.4 T 6 -170.8285063 -0.286218E-08 0.185E-04 1.86 48.2 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.105 sec * total energy : -168.0654626 Eh change -0.6818076E-05 Eh gradient norm : 0.0005961 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0188150 α lambda -0.4092074E-06 maximum displ.: 0.0068187 α in ANC's #10, #15, #31, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -170.8286726 -0.170829E+03 0.503E-03 1.86 0.0 T 2 -170.8286723 0.220222E-06 0.686E-03 1.86 1.3 T 3 -170.8286727 -0.329850E-06 0.194E-03 1.86 4.6 T 4 -170.8286726 0.223629E-07 0.133E-03 1.86 6.7 T 5 -170.8286727 -0.305727E-07 0.406E-04 1.86 22.0 T 6 -170.8286727 -0.296231E-08 0.141E-04 1.86 63.4 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.105 sec * total energy : -168.0654653 Eh change -0.2715958E-05 Eh gradient norm : 0.0003903 Eh/α predicted -0.1514475E-05 ( -44.24%) displ. norm : 0.0460538 α lambda -0.4436208E-05 maximum displ.: 0.0179135 α in ANC's #15, #10, #31, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0209763 Eh -13.1628 kcal/mol total RMSD : 0.7402730 a0 0.3917 Å total power (kW/mol): -1.2516649 (step) -4.4667 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.330 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.621 sec ( 5.033%) ANC generation ... 0 min, 0.051 sec ( 0.411%) coordinate transformation ... 0 min, 0.004 sec ( 0.033%) single point calculation ... 0 min, 11.568 sec ( 93.819%) optimization log ... 0 min, 0.045 sec ( 0.363%) hessian update ... 0 min, 0.005 sec ( 0.043%) rational function ... 0 min, 0.022 sec ( 0.176%) ================ final structure: ================ 125 xtb: 6.5.1 (b24c23e) N -3.49875447339153 -3.52247241928037 1.96299918993087 C -3.00989167069002 -4.46295632645365 0.97513030646848 C -2.62595200237432 -5.77572246789150 1.66565924624685 N -3.54016225730186 -6.04625396746589 2.76778164035553 C -4.83664015508766 -6.51323576436477 2.28343661432312 C -5.90740178451861 -6.22417459813442 3.33605251831279 N -5.66536720098806 -4.91138408236449 3.89551874578227 Mo -3.86970849585012 -4.17168190209599 3.77290289057002 N -2.72365252024158 -4.99921118979721 5.10543683598020 C -2.03646936748356 -6.20316406124966 4.68756871606781 C -2.95894179086773 -6.97393481309754 3.73629469366216 H -1.77604086813846 -6.85177141058541 5.53267405122135 H -1.08789296204390 -5.96514992624583 4.17562113288423 H -3.77256942565619 -7.39687105631274 4.33291634053481 H -2.42462086232389 -7.79663133688868 3.23471883996424 H -6.89208340734053 -6.28583250309948 2.85247950997758 H -5.88939992120286 -7.00026050255912 4.12394127466384 H -5.08506441910454 -5.93896876653159 1.38593008575535 H -4.80755220478532 -7.58335116692234 2.02226473354104 H -2.11989232938529 -4.08616510330114 0.45058560423209 H -3.77799848214387 -4.65459490007628 0.20112595746819 H -1.62188669307499 -5.66107895106444 2.08290212779186 H -2.60982862028423 -6.60707653854233 0.94120038877449 C -3.62437921570824 -1.85904481100746 0.07163558944778 C -3.45466132361678 -2.12809806869395 1.57269104638053 C -2.16609589473949 -1.42652969980787 2.11474115918324 C -0.92230244841057 -2.18952519667430 1.79574116492350 C -0.52893879134160 -3.23942733731818 2.62283078082944 C 0.58282778888581 -4.00027720860896 2.31111636859386 C 1.34711433213113 -3.72181838010778 1.18283556051943 C 2.55425304750073 -4.56299983637918 0.85655832851616 C 3.43594481891667 -4.78960766117306 2.05649578378629 C 3.89069653682846 -3.70681499356594 2.80119403622365 C 4.70025230515126 -3.90015404581548 3.90592038035455 C 5.07397377172764 -5.18066857653754 4.27972867012902 C 4.63070354530979 -6.26420257277606 3.54128798466609 C 3.81447654551200 -6.06953254806292 2.43944136581188 C 0.96755154349727 -2.66054552775812 0.37242252726418 C -0.15411490481267 -1.90729062296928 0.67204519452516 C -7.73443976746316 -5.08835252697782 5.29091356539463 C -6.83767950806066 -4.23249585884115 4.38767517466456 C -7.65582621669184 -3.62558421671540 3.21457541181751 C -8.66841707948862 -2.63328903124890 3.69518734591981 C -10.02935743308952 -2.91499056924093 3.67427379305095 C -10.95127048935578 -1.99862039526629 4.14454783502695 C -10.53929590309893 -0.77275980418776 4.65270683527683 C -11.55700623598405 0.20618017707365 5.17909798950093 C -12.32549335311718 -0.39186841475115 6.32899088563062 C -13.70083858389721 -0.56766240480938 6.26550055742910 C -14.39098078043334 -1.12957492589973 7.32670770893201 C -13.71151914465445 -1.52531319138456 8.46551489092813 C -12.33799862395594 -1.35711197191704 8.53702275664177 C -11.65139659106038 -0.79506252640895 7.47660063581329 C -9.17995973016986 -0.48996776798276 4.67694029911819 C -8.25901416232688 -1.40551052518558 4.20253070878928 C -3.26856207463160 -5.69990413946228 7.41611174990525 C -2.62811007115506 -4.64325823007408 6.50174176283058 C -1.20336468763553 -4.22961288919836 6.98148975954049 C -0.14964182028047 -5.29564910341861 7.00106200248856 C -0.09012900878169 -6.24180396199400 8.01853211343722 C 0.88979838180670 -7.21940742491315 8.02471384975090 C 1.84934937971812 -7.27349855764857 7.02339705280672 C 2.93182484504761 -8.31756703425187 7.02670223550759 C 4.30800378184490 -7.72518677492998 7.20395116427489 C 5.40564766979782 -8.28862789395896 6.56527160435873 C 6.67481452590647 -7.76628365530427 6.74431539507914 C 6.86379683289513 -6.66903082620620 7.56749932213569 C 5.77629945761598 -6.10177619842394 8.21096186846011 C 4.50899561715505 -6.62716719976634 8.03149023480303 C 1.81257399403753 -6.31022912362428 6.02142337108756 C 0.83308837665057 -5.33670818925613 6.01661307622021 H -4.50762754315783 -2.37187650727196 -0.30413779876089 H -2.75767456895277 -2.18425427201662 -0.49765499477853 H -3.75898067874725 -0.79155860482532 -0.08842823184319 H -4.29874224716980 -1.63825605918298 2.08085314705693 H -2.11837368388179 -0.41692178835076 1.70233843900313 H -2.27499494680082 -1.36499327266918 3.20132928457203 H -1.11971334278077 -3.44847288354170 3.51444311473468 H 0.88253783447877 -4.81794257785749 2.95292829350548 H 3.13485965482926 -4.06885044995592 0.07222319879732 H 2.22379204806930 -5.52922029662857 0.46265802214434 H 3.59917616972602 -2.70628359516789 2.51336682023469 H 5.04088674105569 -3.04977081059118 4.47910922654130 H 5.69954343908509 -5.33754271332060 5.14584792449807 H 4.91989338691568 -7.26413160327682 3.83066109327811 H 3.46839708197695 -6.92294871976013 1.87187275162159 H 1.55394595921266 -2.41887070025054 -0.50359940098533 H -0.43250696941576 -1.08514869651477 0.02754224504461 H -7.13904524412495 -5.53313974638000 6.08589540501593 H -8.49958962539556 -4.46038921277201 5.74107781216206 H -8.22828466859417 -5.88182784638453 4.73392840354833 H -6.46132844939688 -3.39744370355331 4.98764685076118 H -6.93095597653763 -3.13448056900423 2.55463160841274 H -8.15400145105754 -4.42236699828760 2.65820566347671 H -10.37284433991124 -3.86351270794674 3.28518788000320 H -12.00555610436133 -2.23688888904300 4.12337341104841 H -11.04871890303051 1.11404661028037 5.51377086410823 H -12.25033059371965 0.47968866063554 4.37956383864419 H -14.23985216625981 -0.26117324231011 5.37937598237909 H -15.46227397112013 -1.25858115079582 7.26319343234932 H -14.24902391200977 -1.96440102549967 9.29359948968818 H -11.80060361722851 -1.66526138634734 9.42268189082045 H -10.57920895780791 -0.67004759370483 7.53243984054354 H -8.83593852334985 0.45773566934087 5.06846341309785 H -7.20403381642103 -1.17189129194846 4.22994513720162 H -4.27634606876129 -5.90497572750537 7.05469183343713 H -2.70304995987924 -6.62880040741805 7.42811093379450 H -3.33546749515355 -5.32183839480336 8.43331842246560 H -3.23517817713644 -3.73327576027969 6.59563014569560 H -0.87791092323436 -3.41376269001019 6.32975197052782 H -1.32073129235003 -3.82635594787235 7.99053558926517 H -0.80673006750822 -6.20532128090874 8.82606558816645 H 0.91386850267104 -7.94292576968125 8.82870683161263 H 2.90372617825085 -8.87665841332671 6.08721278165136 H 2.75072402532237 -9.02822998970194 7.83950829063432 H 5.26712287659756 -9.14847472799554 5.92366123571766 H 7.51804813233029 -8.21419934692121 6.23757781025594 H 7.85328287983903 -6.25743960158689 7.70610091366776 H 5.91547923619348 -5.24515238457530 8.85529107828197 H 3.66428146203021 -6.17823800184718 8.53428843785035 H 2.57100520136281 -6.31575745484174 5.25100371162473 H 0.83462711422838 -4.58098811088985 5.24384907786411 N -4.17131416967858 -2.63578938004520 4.55742776036256 N -4.37160183680004 -1.60845892036126 5.20558777894043 H -4.61554197209475 -0.77473871677039 4.66802640800640 Bond Distances (Angstroems) --------------------------- N1-C2=1.4489 N1-Mo8=1.9583 N1-C25=1.4486 C2-N1=1.4489 C2-C3=1.5322 C2-H20=1.0996 C2-H21=1.1072 C3-C2=1.5322 C3-N4=1.4573 C3-H22=1.0933 C3-H23=1.1028 N4-C3=1.4573 N4-C5=1.4607 N4-Mo8=2.1524 N4-C11=1.4617 C5-N4=1.4607 C5-C6=1.5291 C5-H18=1.0941 C5-H19=1.1019 C6-C5=1.5291 C6-N7=1.4474 C6-H16=1.0987 C6-H17=1.1061 N7-C6=1.4474 N7-Mo8=1.9459 N7-C41=1.4413 Mo8-N1=1.9583 Mo8-N4=2.1524 Mo8-N7=1.9459 Mo8-N9=1.9427 Mo8-N123=1.7508 N9-Mo8=1.9427 N9-C10=1.4479 N9-C57=1.4441 C10-N9=1.4479 C10-C11=1.5330 C10-H12=1.0967 C10-H13=1.1039 C11-N4=1.4617 C11-C10=1.5330 C11-H14=1.0940 C11-H15=1.1018 H12-C10=1.0967 H13-C10=1.1039 H14-C11=1.0940 H15-C11=1.1018 H16-C6=1.0987 H17-C6=1.1061 H18-C5=1.0941 H19-C5=1.1019 H20-C2=1.0996 H21-C2=1.1072 H22-C3=1.0933 H23-C3=1.1028 C24-C25=1.5344 C24-H72=1.0883 C24-H73=1.0868 C24-H74=1.0878 C25-N1=1.4486 C25-C24=1.5344 C25-C26=1.5641 C25-H75=1.1003 C26-C25=1.5641 C26-C27=1.4936 C26-H76=1.0916 C26-H77=1.0938 C27-C26=1.4936 C27-C28=1.3932 C27-C39=1.3901 C28-C27=1.3932 C28-C29=1.3828 C28-H78=1.0898 C29-C28=1.3828 C29-C30=1.3909 C29-H79=1.0818 C30-C29=1.3909 C30-C31=1.5071 C30-C38=1.3882 C31-C30=1.5071 C31-C32=1.5062 C31-H80=1.0938 C31-H81=1.0945 C32-C31=1.5062 C32-C33=1.3906 C32-C37=1.3886 C33-C32=1.3906 C33-C34=1.3832 C33-H82=1.0812 C34-C33=1.3832 C34-C35=1.3853 C34-H83=1.0806 C35-C34=1.3853 C35-C36=1.3841 C35-H84=1.0799 C36-C35=1.3841 C36-C37=1.3850 C36-H85=1.0804 C37-C32=1.3886 C37-C36=1.3850 C37-H86=1.0818 C38-C30=1.3882 C38-C39=1.3839 C38-H87=1.0815 C39-C27=1.3901 C39-C38=1.3839 C39-H88=1.0811 C40-C41=1.5338 C40-H89=1.0883 C40-H90=1.0874 C40-H91=1.0880 C41-N7=1.4413 C41-C40=1.5338 C41-C42=1.5537 C41-H92=1.0950 C42-C41=1.5537 C42-C43=1.4970 C42-H93=1.0964 C42-H94=1.0921 C43-C42=1.4970 C43-C44=1.3899 C43-C55=1.3901 C44-C43=1.3899 C44-C45=1.3823 C44-H95=1.0812 C45-C44=1.3823 C45-C46=1.3895 C45-H96=1.0811 C46-C45=1.3895 C46-C47=1.5070 C46-C54=1.3887 C47-C46=1.5070 C47-C48=1.5068 C47-H97=1.0930 C47-H98=1.0931 C48-C47=1.5068 C48-C49=1.3880 C48-C53=1.3907 C49-C48=1.3880 C49-C50=1.3850 C49-H99=1.0815 C50-C49=1.3850 C50-C51=1.3839 C50-H100=1.0809 C51-C50=1.3839 C51-C52=1.3856 C51-H101=1.0805 C52-C51=1.3856 C52-C53=1.3827 C52-H102=1.0808 C53-C48=1.3907 C53-C52=1.3827 C53-H103=1.0809 C54-C46=1.3887 C54-C55=1.3825 C54-H104=1.0816 C55-C43=1.3901 C55-C54=1.3825 C55-H105=1.0809 C56-C57=1.5371 C56-H106=1.0901 C56-H107=1.0876 C56-H108=1.0873 C57-N9=1.4441 C57-C56=1.5371 C57-C58=1.5592 C57-H109=1.0979 C58-C57=1.5592 C58-C59=1.4990 C58-H110=1.0938 C58-H111=1.0930 C59-C58=1.4990 C59-C60=1.3907 C59-C71=1.3916 C60-C59=1.3907 C60-C61=1.3842 C60-H112=1.0803 C61-C60=1.3842 C61-C62=1.3879 C61-H113=1.0819 C62-C61=1.3879 C62-C63=1.5039 C62-C70=1.3904 C63-C62=1.5039 C63-C64=1.5087 C63-H114=1.0936 C63-H115=1.0948 C64-C63=1.5087 C64-C65=1.3893 C64-C69=1.3896 C65-C64=1.3893 C65-C66=1.3841 C65-H116=1.0818 C66-C65=1.3841 C66-C67=1.3847 C66-H117=1.0810 C67-C66=1.3847 C67-C68=1.3851 C67-H118=1.0806 C68-C67=1.3851 C68-C69=1.3836 C68-H119=1.0809 C69-C64=1.3896 C69-C68=1.3836 C69-H120=1.0807 C70-C62=1.3904 C70-C71=1.3810 C70-H121=1.0811 C71-C59=1.3916 C71-C70=1.3810 C71-H122=1.0809 H72-C24=1.0883 H73-C24=1.0868 H74-C24=1.0878 H75-C25=1.1003 H76-C26=1.0916 H77-C26=1.0938 H78-C28=1.0898 H79-C29=1.0818 H80-C31=1.0938 H81-C31=1.0945 H82-C33=1.0812 H83-C34=1.0806 H84-C35=1.0799 H85-C36=1.0804 H86-C37=1.0818 H87-C38=1.0815 H88-C39=1.0811 H89-C40=1.0883 H90-C40=1.0874 H91-C40=1.0880 H92-C41=1.0950 H93-C42=1.0964 H94-C42=1.0921 H95-C44=1.0812 H96-C45=1.0811 H97-C47=1.0930 H98-C47=1.0931 H99-C49=1.0815 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0809 H104-C54=1.0816 H105-C55=1.0809 H106-C56=1.0901 H107-C56=1.0876 H108-C56=1.0873 H109-C57=1.0979 H110-C58=1.0938 H111-C58=1.0930 H112-C60=1.0803 H113-C61=1.0819 H114-C63=1.0936 H115-C63=1.0948 H116-C65=1.0818 H117-C66=1.0810 H118-C67=1.0806 H119-C68=1.0809 H120-C69=1.0807 H121-C70=1.0811 H122-C71=1.0809 N123-Mo8=1.7508 N123-N124=1.2311 N124-N123=1.2311 N124-H125=1.0216 H125-N124=1.0216 C H Rav=1.0890 sigma=0.0079 Rmin=1.0799 Rmax=1.1072 63 C C Rav=1.4321 sigma=0.0652 Rmin=1.3810 Rmax=1.5641 54 N H Rav=1.0216 sigma=0.0000 Rmin=1.0216 Rmax=1.0216 1 N C Rav=1.4509 sigma=0.0068 Rmin=1.4413 Rmax=1.4617 9 N N Rav=1.2311 sigma=0.0000 Rmin=1.2311 Rmax=1.2311 1 Mo N Rav=1.9500 sigma=0.1271 Rmin=1.7508 Rmax=2.1524 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.61 C25-N1-C2=115.52 C25-N1-Mo8=125.02 C3-C2-N1=109.48 H20-C2-N1=112.08 H20-C2-C3=107.80 H21-C2-N1=110.79 H21-C2-C3=109.91 H21-C2-H20=106.70 N4-C3-C2=110.04 H22-C3-C2=108.20 H22-C3-N4=107.88 H23-C3-C2=110.70 H23-C3-N4=111.47 H23-C3-H22=108.44 C5-N4-C3=111.43 Mo8-N4-C3=106.71 Mo8-N4-C5=107.30 C11-N4-C3=111.68 C11-N4-C5=111.70 C11-N4-Mo8=107.71 C6-C5-N4=109.44 H18-C5-N4=107.80 H18-C5-C6=107.85 H19-C5-N4=111.45 H19-C5-C6=111.42 H19-C5-H18=108.74 N7-C6-C5=108.69 H16-C6-C5=108.30 H16-C6-N7=111.77 H17-C6-C5=110.26 H17-C6-N7=111.00 H17-C6-H16=106.78 Mo8-N7-C6=118.34 C41-N7-C6=115.04 C41-N7-Mo8=126.37 N4-Mo8-N1= 80.10 N7-Mo8-N1=111.04 N7-Mo8-N4= 80.77 N9-Mo8-N1=131.56 N9-Mo8-N4= 81.89 N9-Mo8-N7=109.83 N123-Mo8-N1= 98.97 N123-Mo8-N4=178.42 N123-Mo8-N7= 98.41 N123-Mo8-N9= 99.67 C10-N9-Mo8=115.86 C57-N9-Mo8=126.67 C57-N9-C10=116.91 C11-C10-N9=108.15 H12-C10-N9=112.46 H12-C10-C11=108.89 H13-C10-N9=111.25 H13-C10-C11=109.74 H13-C10-H12=106.31 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=349.12 C3-C2-N1-C25=159.11 H20-C2-N1-Mo8=229.55 H20-C2-N1-C25= 39.54 H21-C2-N1-Mo8=110.50 H21-C2-N1-C25=280.49 N4-C3-C2-N1= 35.50 N4-C3-C2-H20=157.66 N4-C3-C2-H21=273.59 H22-C3-C2-N1=277.86 H22-C3-C2-H20= 40.02 H22-C3-C2-H21=155.96 H23-C3-C2-N1=159.17 H23-C3-C2-H20=281.33 H23-C3-C2-H21= 37.26 C5-N4-C3-C2= 75.21 C5-N4-C3-H22=193.05 C5-N4-C3-H23=312.00 Mo8-N4-C3-C2=318.38 Mo8-N4-C3-H22= 76.22 Mo8-N4-C3-H23=195.16 C11-N4-C3-C2=200.92 C11-N4-C3-H22=318.75 C11-N4-C3-H23= 77.70 C6-C5-N4-C3=203.79 C6-C5-N4-Mo8=320.26 C6-C5-N4-C11= 78.09 H18-C5-N4-C3=320.83 H18-C5-N4-Mo8= 77.31 H18-C5-N4-C11=195.14 H19-C5-N4-C3= 80.09 H19-C5-N4-Mo8=196.56 H19-C5-N4-C11=314.40 N7-C6-C5-N4= 41.09 N7-C6-C5-H18=284.07 N7-C6-C5-H19=164.80 H16-C6-C5-N4=162.71 H16-C6-C5-H18= 45.69 H16-C6-C5-H19=286.42 H17-C6-C5-N4=279.21 H17-C6-C5-H18=162.19 H17-C6-C5-H19= 42.92 Mo8-N7-C6-C5=337.42 Mo8-N7-C6-H16=217.95 Mo8-N7-C6-H17= 98.85 C41-N7-C6-C5=152.04 C41-N7-C6-H16= 32.56 C41-N7-C6-H17=273.47 N4-Mo8-N1-C2=350.53 N4-Mo8-N1-C25=181.57 N7-Mo8-N1-C2=274.51 N7-Mo8-N1-C25=105.55 N9-Mo8-N1-C2= 60.29 N9-Mo8-N1-C25=251.33 N123-Mo8-N1-C2=171.83 N123-Mo8-N1-C25= 2.88 N1-Mo8-N4-C3= 28.40 N1-Mo8-N4-C5=268.86 N1-Mo8-N4-C11=148.46 N7-Mo8-N4-C3=141.83 N7-Mo8-N4-C5= 22.29 N7-Mo8-N4-C11=261.89 N9-Mo8-N4-C3=253.56 N9-Mo8-N4-C5=134.02 N9-Mo8-N4-C11= 13.62 N123-Mo8-N4-C3= 82.78 N123-Mo8-N4-C5=323.23 N123-Mo8-N4-C11=202.83 N1-Mo8-N7-C6= 76.24 N1-Mo8-N7-C41=262.31 N4-Mo8-N7-C6= 0.67 N4-Mo8-N7-C41=186.73 N9-Mo8-N7-C6=282.81 N9-Mo8-N7-C41=108.88 N123-Mo8-N7-C6=179.29 N123-Mo8-N7-C41= 5.36 C10-N9-Mo8-N1=303.38 C10-N9-Mo8-N4= 12.38 C10-N9-Mo8-N7= 89.46 C10-N9-Mo8-N123=192.12 C57-N9-Mo8-N1=132.20 C57-N9-Mo8-N4=201.21 C57-N9-Mo8-N7=278.29 C57-N9-Mo8-N123= 20.95 C11-C10-N9-Mo8=325.23 C11-C10-N9-C57=137.30 H12-C10-N9-Mo8=204.95 H12-C10-N9-C57= 17.02 H13-C10-N9-Mo8= 85.82 H13-C10-N9-C57=257.89 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 314 : : # atomic orbitals 313 : : # shells 187 : : # electrons 316 : : 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 -170.8286727 -0.170829E+03 0.622E-05 1.86 0.0 T 2 -170.8286727 0.124317E-09 0.937E-05 1.86 95.4 T 3 -170.8286727 -0.188805E-09 0.256E-05 1.86 349.2 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6752084 -18.3734 ... ... ... ... 152 2.0000 -0.3802498 -10.3471 153 2.0000 -0.3773881 -10.2693 154 2.0000 -0.3450773 -9.3900 155 2.0000 -0.3323823 -9.0446 156 2.0000 -0.3205998 -8.7240 157 2.0000 -0.3067565 -8.3473 158 2.0000 -0.2906266 -7.9084 (HOMO) 159 -0.2222281 -6.0471 (LUMO) 160 -0.2212738 -6.0212 161 -0.2206674 -6.0047 162 -0.2201278 -5.9900 163 -0.2194672 -5.9720 ... ... ... 313 1.6888169 45.9550 ------------------------------------------------------------- HL-Gap 0.0683985 Eh 1.8612 eV Fermi-level -0.2564274 Eh -6.9777 eV SCC (total) 0 d, 0 h, 0 min, 0.190 sec SCC setup ... 0 min, 0.004 sec ( 1.940%) Dispersion ... 0 min, 0.005 sec ( 2.471%) classical contributions ... 0 min, 0.000 sec ( 0.237%) integral evaluation ... 0 min, 0.018 sec ( 9.399%) iterations ... 0 min, 0.056 sec ( 29.415%) molecular gradient ... 0 min, 0.105 sec ( 55.520%) printout ... 0 min, 0.002 sec ( 0.994%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -168.065465281604 Eh :: :: total w/o Gsasa/hb -168.009683755982 Eh :: :: gradient norm 0.000390116975 Eh/a0 :: :: HOMO-LUMO gap 1.861217544176 eV :: ::.................................................:: :: SCC energy -170.828672673059 Eh :: :: -> isotropic ES 0.079430411295 Eh :: :: -> anisotropic ES 0.032292842410 Eh :: :: -> anisotropic XC 0.112221341093 Eh :: :: -> dispersion -0.176059851546 Eh :: :: -> Gsolv -0.060527603512 Eh :: :: -> Gelec -0.004746077890 Eh :: :: -> Gsasa -0.060305405494 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.756338046498 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge -0.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00039 estimated CPU time 72.31 min estimated wall time 9.04 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -13.29 4.37 7.29 9.17 11.75 16.90 eigval : 18.37 19.89 22.63 23.33 28.06 34.81 eigval : 35.51 36.42 43.08 46.61 50.93 53.33 eigval : 54.68 62.73 65.14 77.91 80.15 93.74 eigval : 96.63 103.98 106.23 113.58 125.66 137.12 eigval : 152.33 154.82 163.41 171.62 176.18 187.47 eigval : 196.23 199.53 207.45 208.69 219.96 229.16 eigval : 236.02 245.60 249.71 258.72 260.45 270.98 eigval : 274.40 283.13 291.42 297.00 300.98 307.66 eigval : 314.86 319.06 320.68 329.14 338.26 345.83 eigval : 356.10 364.10 369.18 370.75 371.65 372.96 eigval : 373.93 375.33 379.15 384.89 389.21 396.16 eigval : 403.24 413.86 424.07 425.13 430.92 440.23 eigval : 445.85 447.91 449.39 462.92 490.94 491.72 eigval : 496.06 512.03 518.67 523.98 533.65 545.58 eigval : 571.46 572.92 574.85 579.90 588.00 590.30 eigval : 591.56 592.19 610.79 611.85 612.14 644.36 eigval : 647.33 650.60 656.95 662.29 666.22 674.18 eigval : 679.89 702.45 702.75 735.22 740.66 743.75 eigval : 755.41 764.29 790.15 794.51 803.00 815.81 eigval : 820.77 830.21 832.21 836.12 840.31 844.81 eigval : 857.97 862.55 874.14 874.45 875.54 877.37 eigval : 878.12 878.49 882.22 884.12 886.42 889.77 eigval : 895.93 901.05 901.96 903.16 907.99 910.82 eigval : 916.15 919.61 924.82 926.17 926.36 928.67 eigval : 929.03 929.57 930.42 931.21 932.72 933.56 eigval : 934.59 936.86 936.92 938.18 963.61 972.35 eigval : 985.97 986.61 987.38 987.64 990.66 993.39 eigval : 1018.26 1021.74 1021.96 1034.28 1039.27 1040.55 eigval : 1056.19 1060.15 1070.01 1072.72 1079.36 1083.00 eigval : 1084.43 1084.92 1084.96 1090.03 1092.09 1094.80 eigval : 1100.60 1111.04 1117.22 1119.92 1121.06 1128.16 eigval : 1133.21 1137.65 1138.24 1139.18 1149.03 1151.12 eigval : 1151.86 1156.23 1161.42 1176.12 1180.48 1181.20 eigval : 1181.83 1187.75 1196.08 1196.23 1198.82 1199.30 eigval : 1200.26 1203.00 1203.96 1205.87 1210.47 1212.17 eigval : 1214.29 1217.67 1221.57 1222.18 1224.56 1224.81 eigval : 1226.26 1242.48 1245.66 1247.38 1250.95 1253.17 eigval : 1255.22 1263.98 1269.71 1271.39 1274.76 1275.90 eigval : 1276.54 1287.94 1290.41 1293.99 1299.14 1303.79 eigval : 1304.15 1304.80 1308.81 1309.76 1313.39 1323.11 eigval : 1324.12 1324.20 1325.96 1326.52 1326.85 1327.39 eigval : 1329.99 1331.36 1334.52 1336.53 1339.63 1348.04 eigval : 1349.77 1384.58 1395.65 1398.60 1416.99 1418.40 eigval : 1419.37 1438.73 1439.34 1439.80 1452.14 1456.75 eigval : 1457.81 1458.16 1460.04 1462.68 1463.21 1467.79 eigval : 1473.01 1479.24 1479.34 1479.37 1488.53 1488.81 eigval : 1492.49 1492.90 1496.38 1496.82 1500.16 1501.22 eigval : 1501.58 1507.37 1510.98 1513.24 1576.48 1580.11 eigval : 1582.24 1589.66 1590.37 1591.16 1602.31 1602.93 eigval : 1602.99 1605.67 1609.67 1610.59 1714.35 2758.13 eigval : 2769.63 2803.81 2841.56 2848.54 2849.74 2854.65 eigval : 2874.85 2883.13 2903.23 2916.04 2917.10 2933.38 eigval : 2939.53 2940.21 2951.58 2953.40 2953.81 2954.97 eigval : 2957.84 2958.34 2958.78 2960.17 2963.50 2963.78 eigval : 2968.16 2969.03 2972.24 3000.21 3021.81 3022.32 eigval : 3023.78 3026.22 3028.47 3032.22 3035.69 3040.40 eigval : 3056.74 3057.17 3058.08 3058.69 3059.71 3059.87 eigval : 3061.56 3062.17 3064.28 3065.28 3066.88 3068.44 eigval : 3069.21 3070.30 3073.23 3073.24 3076.46 3076.62 eigval : 3076.98 3077.54 3078.04 3079.55 3083.00 3085.63 eigval : 3086.19 3093.47 3142.91 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.6752085 -18.3734 ... ... ... ... 146 2.0000 -0.3937499 -10.7145 147 2.0000 -0.3918536 -10.6629 148 2.0000 -0.3903079 -10.6208 149 2.0000 -0.3891625 -10.5897 150 2.0000 -0.3867925 -10.5252 151 2.0000 -0.3847212 -10.4688 152 2.0000 -0.3802497 -10.3471 153 2.0000 -0.3773881 -10.2693 154 2.0000 -0.3450774 -9.3900 155 2.0000 -0.3323824 -9.0446 156 2.0000 -0.3205999 -8.7240 157 2.0000 -0.3067565 -8.3473 158 2.0000 -0.2906268 -7.9084 (HOMO) 159 -0.2222282 -6.0471 (LUMO) 160 -0.2212739 -6.0212 161 -0.2206675 -6.0047 162 -0.2201279 -5.9900 163 -0.2194672 -5.9720 164 -0.2193883 -5.9699 165 -0.2175882 -5.9209 166 -0.2163561 -5.8873 167 -0.2158176 -5.8727 168 -0.2141487 -5.8273 169 -0.2137011 -5.8151 ... ... ... 313 1.6888165 45.9550 ------------------------------------------------------------- HL-Gap 0.0683985 Eh 1.8612 eV Fermi-level -0.2564275 Eh -6.9777 eV # Z covCN q C6AA α(0) 1 7 N 2.674 -0.287 27.403 7.775 2 6 C 3.854 0.034 19.968 6.355 3 6 C 3.887 0.005 20.448 6.429 4 7 N 3.558 -0.094 23.065 7.133 5 6 C 3.878 0.004 20.460 6.431 6 6 C 3.869 0.029 20.045 6.366 7 7 N 2.677 -0.264 26.848 7.696 8 42 Mo 5.241 0.356 373.352 39.741 9 7 N 2.676 -0.283 27.313 7.762 10 6 C 3.902 0.034 19.942 6.348 11 6 C 3.871 0.004 20.469 6.433 12 1 H 0.924 0.028 2.613 2.528 13 1 H 0.923 0.021 2.721 2.580 14 1 H 0.924 0.061 2.185 2.312 15 1 H 0.923 0.029 2.605 2.524 16 1 H 0.923 0.030 2.581 2.513 17 1 H 0.922 0.022 2.710 2.575 18 1 H 0.924 0.064 2.154 2.295 19 1 H 0.923 0.031 2.570 2.507 20 1 H 0.923 0.027 2.634 2.538 21 1 H 0.922 0.017 2.784 2.609 22 1 H 0.924 0.061 2.191 2.315 23 1 H 0.923 0.029 2.602 2.522 24 6 C 3.751 -0.108 22.630 6.784 25 6 C 3.846 0.064 19.473 6.277 26 6 C 3.807 -0.074 21.915 6.664 27 6 C 2.968 0.017 27.633 8.623 28 6 C 2.922 -0.036 28.888 8.814 29 6 C 2.923 -0.039 28.975 8.827 30 6 C 2.969 0.009 27.810 8.650 31 6 C 3.813 -0.066 21.761 6.640 32 6 C 2.970 0.016 27.654 8.626 33 6 C 2.925 -0.036 28.897 8.816 34 6 C 2.919 -0.030 28.755 8.794 35 6 C 2.919 -0.032 28.810 8.802 36 6 C 2.919 -0.031 28.764 8.795 37 6 C 2.924 -0.040 28.991 8.830 38 6 C 2.922 -0.043 29.077 8.843 39 6 C 2.922 -0.042 29.047 8.838 40 6 C 3.752 -0.107 22.605 6.780 41 6 C 3.851 0.050 19.710 6.315 42 6 C 3.808 -0.069 21.813 6.648 43 6 C 2.969 0.008 27.839 8.655 44 6 C 2.924 -0.041 29.024 8.835 45 6 C 2.923 -0.041 29.018 8.834 46 6 C 2.972 0.011 27.770 8.644 47 6 C 3.813 -0.068 21.786 6.643 48 6 C 2.972 0.017 27.625 8.621 49 6 C 2.924 -0.040 28.984 8.829 50 6 C 2.919 -0.033 28.814 8.803 51 6 C 2.920 -0.035 28.881 8.813 52 6 C 2.919 -0.032 28.799 8.800 53 6 C 2.925 -0.038 28.935 8.821 54 6 C 2.922 -0.041 29.014 8.833 55 6 C 2.925 -0.041 29.015 8.834 56 6 C 3.751 -0.105 22.571 6.775 57 6 C 3.843 0.052 19.668 6.309 58 6 C 3.804 -0.070 21.836 6.652 59 6 C 2.965 0.012 27.737 8.639 60 6 C 2.924 -0.044 29.093 8.845 61 6 C 2.922 -0.043 29.077 8.843 62 6 C 2.970 0.009 27.814 8.651 63 6 C 3.813 -0.066 21.758 6.639 64 6 C 2.969 0.017 27.619 8.620 65 6 C 2.925 -0.039 28.963 8.826 66 6 C 2.919 -0.032 28.788 8.798 67 6 C 2.920 -0.035 28.875 8.812 68 6 C 2.919 -0.031 28.780 8.797 69 6 C 2.924 -0.036 28.895 8.815 70 6 C 2.923 -0.041 29.008 8.832 71 6 C 2.925 -0.040 28.994 8.830 72 1 H 0.925 0.038 2.478 2.462 73 1 H 0.925 0.041 2.440 2.443 74 1 H 0.925 0.039 2.468 2.457 75 1 H 0.923 0.039 2.464 2.455 76 1 H 0.924 0.040 2.448 2.447 77 1 H 0.924 0.053 2.283 2.363 78 1 H 0.925 0.059 2.212 2.326 79 1 H 0.925 0.024 2.676 2.558 80 1 H 0.924 0.048 2.340 2.392 81 1 H 0.924 0.047 2.361 2.403 82 1 H 0.926 0.029 2.607 2.525 83 1 H 0.926 0.027 2.624 2.533 84 1 H 0.926 0.026 2.644 2.543 85 1 H 0.926 0.029 2.607 2.525 86 1 H 0.925 0.028 2.612 2.528 87 1 H 0.925 0.029 2.599 2.521 88 1 H 0.926 0.032 2.562 2.503 89 1 H 0.925 0.037 2.483 2.464 90 1 H 0.925 0.036 2.496 2.471 91 1 H 0.925 0.036 2.497 2.471 92 1 H 0.924 0.069 2.099 2.266 93 1 H 0.924 0.048 2.345 2.395 94 1 H 0.924 0.035 2.523 2.484 95 1 H 0.925 0.028 2.611 2.527 96 1 H 0.926 0.029 2.602 2.523 97 1 H 0.924 0.047 2.362 2.403 98 1 H 0.924 0.046 2.364 2.405 99 1 H 0.925 0.029 2.595 2.519 100 1 H 0.926 0.029 2.602 2.523 101 1 H 0.926 0.028 2.616 2.529 102 1 H 0.926 0.029 2.607 2.525 103 1 H 0.926 0.030 2.590 2.517 104 1 H 0.925 0.028 2.621 2.532 105 1 H 0.926 0.028 2.620 2.531 106 1 H 0.925 0.041 2.435 2.440 107 1 H 0.925 0.038 2.482 2.464 108 1 H 0.925 0.036 2.497 2.471 109 1 H 0.924 0.072 2.061 2.245 110 1 H 0.924 0.038 2.480 2.463 111 1 H 0.924 0.039 2.463 2.454 112 1 H 0.926 0.032 2.556 2.500 113 1 H 0.925 0.026 2.639 2.540 114 1 H 0.924 0.046 2.365 2.405 115 1 H 0.924 0.048 2.348 2.396 116 1 H 0.925 0.028 2.620 2.531 117 1 H 0.926 0.028 2.609 2.526 118 1 H 0.926 0.027 2.633 2.537 119 1 H 0.926 0.027 2.627 2.535 120 1 H 0.926 0.028 2.617 2.530 121 1 H 0.926 0.025 2.654 2.548 122 1 H 0.926 0.025 2.658 2.549 123 7 N 1.838 -0.153 25.109 7.426 124 7 N 1.893 -0.313 28.950 7.977 125 1 H 0.860 0.130 1.549 1.950 Mol. C6AA /au·bohr⁶ : 181045.813788 Mol. C8AA /au·bohr⁸ : 4740938.554040 Mol. α(0) /au : 676.852559 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 3.260 -- 25 C 1.007 2 C 1.007 8 Mo 0.985 2 6 C 3.995 -- 1 N 1.007 3 C 0.984 20 H 0.956 21 H 0.950 3 6 C 3.978 -- 2 C 0.984 4 N 0.980 23 H 0.966 22 H 0.949 4 7 N 3.430 -- 3 C 0.980 11 C 0.978 5 C 0.976 8 Mo 0.353 5 6 C 3.978 -- 6 C 0.986 4 N 0.976 19 H 0.966 18 H 0.951 6 6 C 3.994 -- 7 N 1.004 5 C 0.986 16 H 0.959 17 H 0.948 7 7 N 3.300 -- 8 Mo 1.054 41 C 1.008 6 C 1.004 8 42 Mo 6.910 -- 123 N 1.852 7 N 1.054 9 N 1.000 1 N 0.985 124 N 0.629 4 N 0.353 9 7 N 3.275 -- 57 C 1.008 10 C 1.007 8 Mo 1.000 10 6 C 3.994 -- 9 N 1.007 11 C 0.982 12 H 0.958 13 H 0.943 11 6 C 3.976 -- 10 C 0.982 4 N 0.978 15 H 0.967 14 H 0.954 12 1 H 0.998 -- 10 C 0.958 13 1 H 0.999 -- 10 C 0.943 14 1 H 0.996 -- 11 C 0.954 15 1 H 0.998 -- 11 C 0.967 16 1 H 0.998 -- 6 C 0.959 17 1 H 0.999 -- 6 C 0.948 18 1 H 0.996 -- 5 C 0.951 19 1 H 0.998 -- 5 C 0.966 20 1 H 0.998 -- 2 C 0.956 21 1 H 0.999 -- 2 C 0.950 22 1 H 0.996 -- 3 C 0.949 23 1 H 0.998 -- 3 C 0.966 24 6 C 3.994 -- 25 C 0.998 74 H 0.986 72 H 0.983 73 H 0.982 25 6 C 3.987 -- 1 N 1.007 24 C 0.998 75 H 0.938 26 C 0.936 26 6 C 3.995 -- 27 C 1.024 76 H 0.972 77 H 0.950 25 C 0.936 27 6 C 3.988 -- 39 C 1.406 28 C 1.386 26 C 1.024 30 C 0.104 28 6 C 3.988 -- 29 C 1.456 27 C 1.386 78 H 0.914 38 C 0.106 29 6 C 3.992 -- 28 C 1.456 30 C 1.400 79 H 0.964 39 C 0.107 30 6 C 3.984 -- 38 C 1.413 29 C 1.400 31 C 1.001 27 C 0.104 31 6 C 3.996 -- 32 C 1.003 30 C 1.001 80 H 0.959 81 H 0.959 32 6 C 3.988 -- 37 C 1.417 33 C 1.407 31 C 1.003 35 C 0.110 33 6 C 3.992 -- 34 C 1.451 32 C 1.407 82 H 0.970 36 C 0.112 34 6 C 3.993 -- 33 C 1.451 35 C 1.434 83 H 0.971 37 C 0.109 35 6 C 3.992 -- 36 C 1.440 34 C 1.434 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 35 C 1.440 37 C 1.439 85 H 0.970 33 C 0.112 37 6 C 3.991 -- 36 C 1.439 32 C 1.417 86 H 0.969 34 C 0.109 38 6 C 3.990 -- 39 C 1.445 30 C 1.413 87 H 0.969 28 C 0.106 39 6 C 3.987 -- 38 C 1.445 27 C 1.406 88 H 0.968 29 C 0.107 40 6 C 3.996 -- 41 C 0.994 90 H 0.985 91 H 0.984 89 H 0.983 41 6 C 3.985 -- 7 N 1.008 40 C 0.994 42 C 0.947 92 H 0.929 42 6 C 3.993 -- 43 C 1.019 94 H 0.971 93 H 0.950 41 C 0.947 43 6 C 3.987 -- 44 C 1.405 55 C 1.403 42 C 1.019 46 C 0.105 44 6 C 3.989 -- 45 C 1.452 43 C 1.405 95 H 0.969 54 C 0.105 45 6 C 3.991 -- 44 C 1.452 46 C 1.407 96 H 0.970 55 C 0.110 46 6 C 3.985 -- 54 C 1.409 45 C 1.407 47 C 0.998 43 C 0.105 47 6 C 3.997 -- 48 C 0.999 46 C 0.998 98 H 0.964 97 H 0.963 48 6 C 3.988 -- 49 C 1.418 53 C 1.406 47 C 0.999 51 C 0.110 49 6 C 3.991 -- 50 C 1.439 48 C 1.418 99 H 0.969 52 C 0.109 50 6 C 3.992 -- 51 C 1.443 49 C 1.439 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.110 52 6 C 3.993 -- 53 C 1.453 51 C 1.433 102 H 0.971 49 C 0.109 53 6 C 3.992 -- 52 C 1.453 48 C 1.406 103 H 0.970 50 C 0.112 54 6 C 3.990 -- 55 C 1.451 46 C 1.409 104 H 0.969 44 C 0.105 55 6 C 3.991 -- 54 C 1.451 43 C 1.403 105 H 0.966 45 C 0.110 56 6 C 3.994 -- 57 C 0.987 108 H 0.986 107 H 0.978 106 H 0.974 57 6 C 3.984 -- 9 N 1.008 56 C 0.987 58 C 0.947 109 H 0.926 58 6 C 3.992 -- 59 C 1.021 110 H 0.968 111 H 0.967 57 C 0.947 59 6 C 3.988 -- 60 C 1.406 71 C 1.397 58 C 1.021 62 C 0.105 60 6 C 3.990 -- 61 C 1.445 59 C 1.406 112 H 0.968 70 C 0.108 61 6 C 3.991 -- 60 C 1.445 62 C 1.414 113 H 0.969 71 C 0.106 62 6 C 3.985 -- 61 C 1.414 70 C 1.401 63 C 1.006 59 C 0.105 63 6 C 3.997 -- 62 C 1.006 64 C 0.998 114 H 0.962 115 H 0.957 64 6 C 3.987 -- 65 C 1.413 69 C 1.411 63 C 0.998 67 C 0.110 65 6 C 3.991 -- 66 C 1.444 64 C 1.413 116 H 0.969 68 C 0.110 66 6 C 3.992 -- 65 C 1.444 67 C 1.438 117 H 0.971 69 C 0.111 67 6 C 3.992 -- 66 C 1.438 68 C 1.437 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.447 67 C 1.437 119 H 0.971 65 C 0.110 69 6 C 3.992 -- 68 C 1.447 64 C 1.411 120 H 0.969 66 C 0.111 70 6 C 3.991 -- 71 C 1.459 62 C 1.401 121 H 0.966 60 C 0.108 71 6 C 3.990 -- 70 C 1.459 59 C 1.397 122 H 0.964 61 C 0.106 72 1 H 0.998 -- 24 C 0.983 73 1 H 0.998 -- 24 C 0.982 74 1 H 0.998 -- 24 C 0.986 75 1 H 0.997 -- 25 C 0.938 76 1 H 0.998 -- 26 C 0.972 77 1 H 0.996 -- 26 C 0.950 78 1 H 0.995 -- 28 C 0.914 79 1 H 0.999 -- 29 C 0.964 80 1 H 0.997 -- 31 C 0.959 81 1 H 0.997 -- 31 C 0.959 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.970 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.999 -- 39 C 0.968 89 1 H 0.998 -- 40 C 0.983 90 1 H 0.998 -- 40 C 0.985 91 1 H 0.998 -- 40 C 0.984 92 1 H 0.994 -- 41 C 0.929 93 1 H 0.997 -- 42 C 0.950 94 1 H 0.998 -- 42 C 0.971 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.997 -- 47 C 0.963 98 1 H 0.997 -- 47 C 0.964 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.970 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.999 -- 55 C 0.966 106 1 H 0.998 -- 56 C 0.974 107 1 H 0.998 -- 56 C 0.978 108 1 H 0.998 -- 56 C 0.986 109 1 H 0.993 -- 57 C 0.926 110 1 H 0.998 -- 58 C 0.968 111 1 H 0.998 -- 58 C 0.967 112 1 H 0.999 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.962 115 1 H 0.997 -- 63 C 0.957 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.969 121 1 H 0.999 -- 70 C 0.966 122 1 H 0.999 -- 71 C 0.964 123 7 N 3.514 -- 8 Mo 1.852 124 N 1.535 124 7 N 3.111 -- 123 N 1.535 125 H 0.898 8 Mo 0.629 125 1 H 0.981 -- 124 N 0.898 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 0.135 -1.675 -1.503 full: 0.404 -2.501 -2.167 8.473 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -15.389 14.105 47.416 13.996 -3.368 -32.027 q+dip: -19.542 19.346 69.193 24.396 -6.021 -49.650 full: -21.546 20.588 69.489 25.229 -5.525 -47.943 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 893.0879544 center of mass at/Å : -2.8351328 -4.1750085 4.4696876 moments of inertia/u·Å² : 0.6593394E+04 0.3029485E+05 0.3365550E+05 rotational constants/cm⁻¹ : 0.2556746E-02 0.5564521E-03 0.5008879E-03 * 119 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4489245 2 6 C 3 6 C 1.5321864 3 6 C 4 7 N 1.4572721 4 7 N 5 6 C 1.4606565 5 6 C 6 6 C 1.5290806 6 6 C 7 7 N 1.4474124 1 7 N 8 42 Mo 1.9582727 (max) 7 7 N 8 42 Mo 1.9459149 8 42 Mo 9 7 N 1.9426519 9 7 N 10 6 C 1.4478734 4 7 N 11 6 C 1.4616521 10 6 C 11 6 C 1.5329598 10 6 C 12 1 H 1.0966849 10 6 C 13 1 H 1.1038743 11 6 C 14 1 H 1.0939939 11 6 C 15 1 H 1.1017745 6 6 C 16 1 H 1.0987460 6 6 C 17 1 H 1.1060752 5 6 C 18 1 H 1.0940820 5 6 C 19 1 H 1.1019093 2 6 C 20 1 H 1.0996444 2 6 C 21 1 H 1.1071569 3 6 C 22 1 H 1.0933353 3 6 C 23 1 H 1.1028374 1 7 N 25 6 C 1.4486424 24 6 C 25 6 C 1.5343930 27 6 C 28 6 C 1.3932362 28 6 C 29 6 C 1.3827811 29 6 C 30 6 C 1.3909318 32 6 C 33 6 C 1.3906167 33 6 C 34 6 C 1.3831779 34 6 C 35 6 C 1.3853224 35 6 C 36 6 C 1.3841349 32 6 C 37 6 C 1.3885754 36 6 C 37 6 C 1.3849871 30 6 C 38 6 C 1.3882138 27 6 C 39 6 C 1.3901300 38 6 C 39 6 C 1.3839446 7 7 N 41 6 C 1.4413271 40 6 C 41 6 C 1.5337893 43 6 C 44 6 C 1.3899468 44 6 C 45 6 C 1.3823227 45 6 C 46 6 C 1.3894903 48 6 C 49 6 C 1.3879875 49 6 C 50 6 C 1.3849920 50 6 C 51 6 C 1.3838927 51 6 C 52 6 C 1.3856277 48 6 C 53 6 C 1.3906763 52 6 C 53 6 C 1.3826848 46 6 C 54 6 C 1.3886518 43 6 C 55 6 C 1.3901253 54 6 C 55 6 C 1.3825426 9 7 N 57 6 C 1.4441256 56 6 C 57 6 C 1.5371247 59 6 C 60 6 C 1.3906821 60 6 C 61 6 C 1.3841982 61 6 C 62 6 C 1.3879120 64 6 C 65 6 C 1.3893164 65 6 C 66 6 C 1.3840827 66 6 C 67 6 C 1.3846697 67 6 C 68 6 C 1.3850894 64 6 C 69 6 C 1.3895560 68 6 C 69 6 C 1.3835842 62 6 C 70 6 C 1.3903928 59 6 C 71 6 C 1.3916122 70 6 C 71 6 C 1.3809991 24 6 C 72 1 H 1.0882692 24 6 C 73 1 H 1.0867521 24 6 C 74 1 H 1.0877798 25 6 C 75 1 H 1.1002939 26 6 C 76 1 H 1.0916326 26 6 C 77 1 H 1.0937640 28 6 C 78 1 H 1.0898107 29 6 C 79 1 H 1.0818158 31 6 C 80 1 H 1.0938325 31 6 C 81 1 H 1.0945063 33 6 C 82 1 H 1.0811531 34 6 C 83 1 H 1.0806152 35 6 C 84 1 H 1.0798656 (min) 36 6 C 85 1 H 1.0803823 37 6 C 86 1 H 1.0817692 38 6 C 87 1 H 1.0815173 39 6 C 88 1 H 1.0811123 40 6 C 89 1 H 1.0882677 40 6 C 90 1 H 1.0874007 40 6 C 91 1 H 1.0879883 41 6 C 92 1 H 1.0949513 42 6 C 93 1 H 1.0964241 42 6 C 94 1 H 1.0920572 44 6 C 95 1 H 1.0812334 45 6 C 96 1 H 1.0810821 47 6 C 97 1 H 1.0929701 47 6 C 98 1 H 1.0930511 49 6 C 99 1 H 1.0815213 50 6 C 100 1 H 1.0809005 51 6 C 101 1 H 1.0804785 52 6 C 102 1 H 1.0808061 53 6 C 103 1 H 1.0808947 54 6 C 104 1 H 1.0815651 55 6 C 105 1 H 1.0808854 56 6 C 106 1 H 1.0900952 56 6 C 107 1 H 1.0875644 56 6 C 108 1 H 1.0872533 57 6 C 109 1 H 1.0979139 58 6 C 110 1 H 1.0937523 58 6 C 111 1 H 1.0929615 60 6 C 112 1 H 1.0802586 61 6 C 113 1 H 1.0818794 63 6 C 114 1 H 1.0936240 63 6 C 115 1 H 1.0947572 65 6 C 116 1 H 1.0817531 66 6 C 117 1 H 1.0809508 67 6 C 118 1 H 1.0806020 68 6 C 119 1 H 1.0808958 69 6 C 120 1 H 1.0806876 70 6 C 121 1 H 1.0811083 71 6 C 122 1 H 1.0808698 8 42 Mo 123 7 N 1.7508317 123 7 N 124 7 N 1.2311112 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0889586 1.1071569 1.0798656 6 C 6 C 42 1.4077767 1.5371247 1.3809991 6 C 7 N 9 1.4508762 1.4616521 1.4413271 7 N 7 N 1 1.2311112 1.2311112 1.2311112 7 N 42 Mo 4 1.8994178 1.9582727 1.7508317 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 0.00 0.00 0.00 0.00 eigval : -13.29 4.37 7.29 9.17 11.75 16.90 eigval : 18.37 19.89 22.63 23.33 28.06 34.81 eigval : 35.51 36.42 43.08 46.61 50.93 53.33 eigval : 54.68 62.73 65.14 77.91 80.15 93.74 eigval : 96.63 103.98 106.23 113.58 125.66 137.12 eigval : 152.33 154.82 163.41 171.62 176.18 187.47 eigval : 196.23 199.53 207.45 208.69 219.96 229.16 eigval : 236.02 245.60 249.71 258.72 260.45 270.98 eigval : 274.40 283.13 291.42 297.00 300.98 307.66 eigval : 314.86 319.06 320.68 329.14 338.26 345.83 eigval : 356.10 364.10 369.18 370.75 371.65 372.96 eigval : 373.93 375.33 379.15 384.89 389.21 396.16 eigval : 403.24 413.86 424.07 425.13 430.92 440.23 eigval : 445.85 447.91 449.39 462.92 490.94 491.72 eigval : 496.06 512.03 518.67 523.98 533.65 545.58 eigval : 571.46 572.92 574.85 579.90 588.00 590.30 eigval : 591.56 592.19 610.79 611.85 612.14 644.36 eigval : 647.33 650.60 656.95 662.29 666.22 674.18 eigval : 679.89 702.45 702.75 735.22 740.66 743.75 eigval : 755.41 764.29 790.15 794.51 803.00 815.81 eigval : 820.77 830.21 832.21 836.12 840.31 844.81 eigval : 857.97 862.55 874.14 874.45 875.54 877.37 eigval : 878.12 878.49 882.22 884.12 886.42 889.77 eigval : 895.93 901.05 901.96 903.16 907.99 910.82 eigval : 916.15 919.61 924.82 926.17 926.36 928.67 eigval : 929.03 929.57 930.42 931.21 932.72 933.56 eigval : 934.59 936.86 936.92 938.18 963.61 972.35 eigval : 985.97 986.61 987.38 987.64 990.66 993.39 eigval : 1018.26 1021.74 1021.96 1034.28 1039.27 1040.55 eigval : 1056.19 1060.15 1070.01 1072.72 1079.36 1083.00 eigval : 1084.43 1084.92 1084.96 1090.03 1092.09 1094.80 eigval : 1100.60 1111.04 1117.22 1119.92 1121.06 1128.16 eigval : 1133.21 1137.65 1138.24 1139.18 1149.03 1151.12 eigval : 1151.86 1156.23 1161.42 1176.12 1180.48 1181.20 eigval : 1181.83 1187.75 1196.08 1196.23 1198.82 1199.30 eigval : 1200.26 1203.00 1203.96 1205.87 1210.47 1212.17 eigval : 1214.29 1217.67 1221.57 1222.18 1224.56 1224.81 eigval : 1226.26 1242.48 1245.66 1247.38 1250.95 1253.17 eigval : 1255.22 1263.98 1269.71 1271.39 1274.76 1275.90 eigval : 1276.54 1287.94 1290.41 1293.99 1299.14 1303.79 eigval : 1304.15 1304.80 1308.81 1309.76 1313.39 1323.11 eigval : 1324.12 1324.20 1325.96 1326.52 1326.85 1327.39 eigval : 1329.99 1331.36 1334.52 1336.53 1339.63 1348.04 eigval : 1349.77 1384.58 1395.65 1398.60 1416.99 1418.40 eigval : 1419.37 1438.73 1439.34 1439.80 1452.14 1456.75 eigval : 1457.81 1458.16 1460.04 1462.68 1463.21 1467.79 eigval : 1473.01 1479.24 1479.34 1479.37 1488.53 1488.81 eigval : 1492.49 1492.90 1496.38 1496.82 1500.16 1501.22 eigval : 1501.58 1507.37 1510.98 1513.24 1576.48 1580.11 eigval : 1582.24 1589.66 1590.37 1591.16 1602.31 1602.93 eigval : 1602.99 1605.67 1609.67 1610.59 1714.35 2758.13 eigval : 2769.63 2803.81 2841.56 2848.54 2849.74 2854.65 eigval : 2874.85 2883.13 2903.23 2916.04 2917.10 2933.38 eigval : 2939.53 2940.21 2951.58 2953.40 2953.81 2954.97 eigval : 2957.84 2958.34 2958.78 2960.17 2963.50 2963.78 eigval : 2968.16 2969.03 2972.24 3000.21 3021.81 3022.32 eigval : 3023.78 3026.22 3028.47 3032.22 3035.69 3040.40 eigval : 3056.74 3057.17 3058.08 3058.69 3059.71 3059.87 eigval : 3061.56 3062.17 3064.28 3065.28 3066.88 3068.44 eigval : 3069.21 3070.30 3073.23 3073.24 3076.46 3076.62 eigval : 3076.98 3077.54 3078.04 3079.55 3083.00 3085.63 eigval : 3086.19 3093.47 3142.91 reduced masses (amu) 1: 16.74 2: 16.47 3: 15.57 4: 18.76 5: 12.08 6: 16.13 7: 10.70 8: 14.63 9: 16.21 10: 11.72 11: 11.62 12: 11.21 13: 11.47 14: 11.42 15: 12.84 16: 16.45 17: 10.69 18: 12.91 19: 10.16 20: 10.63 21: 11.79 22: 11.47 23: 10.73 24: 14.67 25: 12.31 26: 10.85 27: 10.57 28: 10.54 29: 13.19 30: 13.22 31: 12.58 32: 11.91 33: 11.74 34: 13.57 35: 17.36 36: 11.00 37: 12.63 38: 13.94 39: 12.97 40: 12.83 41: 13.44 42: 20.89 43: 15.46 44: 12.20 45: 20.29 46: 10.68 47: 19.61 48: 4.78 49: 8.95 50: 9.18 51: 12.19 52: 7.80 53: 10.67 54: 11.47 55: 15.02 56: 15.46 57: 10.78 58: 14.71 59: 9.13 60: 8.67 61: 7.72 62: 9.69 63: 8.13 64: 12.78 65: 8.70 66: 11.82 67: 13.25 68: 10.52 69: 8.86 70: 8.89 71: 9.00 72: 8.87 73: 10.01 74: 8.71 75: 8.26 76: 9.11 77: 9.16 78: 10.55 79: 10.09 80: 8.28 81: 10.07 82: 10.32 83: 9.99 84: 9.61 85: 10.17 86: 10.26 87: 10.03 88: 23.69 89: 9.52 90: 10.45 91: 10.34 92: 22.80 93: 10.10 94: 11.70 95: 13.66 96: 10.02 97: 10.23 98: 10.33 99: 9.99 100: 9.88 101: 10.44 102: 11.13 103: 11.14 104: 10.94 105: 11.16 106: 11.14 107: 11.19 108: 9.85 109: 10.39 110: 10.11 111: 10.25 112: 10.16 113: 9.74 114: 36.80 115: 10.80 116: 9.86 117: 9.77 118: 4.97 119: 5.83 120: 4.60 121: 7.47 122: 6.60 123: 6.49 124: 6.42 125: 9.18 126: 9.11 127: 7.88 128: 8.71 129: 7.64 130: 9.36 131: 7.87 132: 8.61 133: 7.45 134: 8.01 135: 3.61 136: 3.38 137: 7.97 138: 3.74 139: 3.37 140: 3.36 141: 9.48 142: 3.77 143: 8.58 144: 8.41 145: 3.80 146: 3.91 147: 3.74 148: 5.14 149: 6.00 150: 6.26 151: 2.86 152: 3.29 153: 7.67 154: 4.08 155: 3.72 156: 4.07 157: 3.45 158: 4.10 159: 4.55 160: 4.27 161: 3.38 162: 4.67 163: 5.53 164: 3.87 165: 5.64 166: 3.96 167: 7.64 168: 7.80 169: 8.42 170: 10.60 171: 10.79 172: 10.35 173: 7.66 174: 7.86 175: 8.54 176: 8.68 177: 8.70 178: 7.49 179: 7.41 180: 7.23 181: 6.40 182: 6.96 183: 7.20 184: 7.12 185: 7.59 186: 7.95 187: 6.76 188: 6.79 189: 6.80 190: 7.52 191: 7.99 192: 8.00 193: 7.07 194: 4.82 195: 4.10 196: 4.24 197: 4.27 198: 6.95 199: 6.77 200: 2.94 201: 3.66 202: 3.44 203: 3.95 204: 2.47 205: 4.84 206: 2.81 207: 7.21 208: 8.51 209: 1.30 210: 1.35 211: 1.29 212: 4.80 213: 3.75 214: 3.61 215: 2.15 216: 1.91 217: 1.91 218: 2.87 219: 2.34 220: 3.17 221: 5.00 222: 5.58 223: 5.77 224: 5.50 225: 7.25 226: 4.65 227: 6.04 228: 7.54 229: 7.74 230: 5.69 231: 3.62 232: 5.93 233: 7.18 234: 8.06 235: 6.61 236: 4.08 237: 4.27 238: 5.19 239: 6.77 240: 7.57 241: 6.18 242: 3.52 243: 3.33 244: 3.41 245: 4.85 246: 5.71 247: 5.86 248: 4.18 249: 3.97 250: 3.77 251: 4.41 252: 4.06 253: 10.82 254: 10.62 255: 9.82 256: 5.67 257: 5.56 258: 9.40 259: 11.01 260: 9.44 261: 4.31 262: 4.32 263: 4.32 264: 4.11 265: 4.00 266: 3.14 267: 3.10 268: 3.12 269: 9.28 270: 9.25 271: 9.36 272: 8.66 273: 8.61 274: 8.65 275: 1.96 276: 2.25 277: 2.26 278: 2.30 279: 1.93 280: 1.94 281: 2.19 282: 2.11 283: 2.14 284: 9.02 285: 8.83 286: 8.97 287: 1.72 288: 1.81 289: 2.26 290: 2.14 291: 8.36 292: 1.72 293: 9.34 294: 1.79 295: 9.46 296: 1.74 297: 1.70 298: 1.75 299: 11.54 300: 11.52 301: 11.54 302: 11.48 303: 11.48 304: 11.47 305: 11.49 306: 11.48 307: 11.48 308: 11.50 309: 11.51 310: 11.52 311: 13.97 312: 1.78 313: 1.78 314: 1.76 315: 1.72 316: 1.74 317: 1.73 318: 1.71 319: 1.60 320: 1.61 321: 1.75 322: 1.75 323: 1.63 324: 1.73 325: 1.92 326: 1.94 327: 1.79 328: 1.74 329: 1.93 330: 1.76 331: 1.52 332: 1.98 333: 1.53 334: 1.79 335: 1.54 336: 1.67 337: 1.68 338: 1.51 339: 1.70 340: 1.77 341: 1.92 342: 1.93 343: 1.74 344: 1.92 345: 1.70 346: 1.45 347: 1.47 348: 1.53 349: 1.78 350: 1.80 351: 1.79 352: 1.80 353: 1.78 354: 1.77 355: 1.78 356: 1.82 357: 1.76 358: 1.76 359: 1.77 360: 1.77 361: 1.83 362: 1.84 363: 1.87 364: 1.86 365: 1.84 366: 1.84 367: 1.86 368: 1.87 369: 1.87 370: 1.85 371: 1.86 372: 1.92 373: 1.92 374: 1.91 375: 1.79 IR intensities (km·mol⁻¹) 1: 0.24 2: 0.11 3: 0.03 4: 0.03 5: 0.24 6: 0.07 7: 0.18 8: 0.63 9: 0.07 10: 0.08 11: 0.20 12: 0.79 13: 0.15 14: 0.44 15: 0.55 16: 0.23 17: 0.57 18: 0.88 19: 0.18 20: 0.35 21: 0.81 22: 0.42 23: 0.79 24: 0.29 25: 0.24 26: 0.76 27: 0.17 28: 0.47 29: 3.06 30: 0.93 31: 0.22 32: 2.12 33: 3.02 34: 2.50 35: 8.46 36: 2.80 37: 1.00 38: 0.50 39: 0.44 40: 1.35 41: 0.04 42: 0.54 43: 0.15 44: 0.90 45: 2.14 46: 1.23 47: 3.49 48: 0.61 49: 13.03 50: 3.94 51: 6.05 52: 0.64 53: 7.49 54: 6.19 55: 11.44 56: 6.79 57: 7.03 58: 11.15 59: 2.30 60: 27.02 61: 54.00 62: 0.17 63: 18.43 64: 5.62 65: 1.81 66: 8.22 67: 32.09 68: 12.48 69: 0.24 70: 0.43 71: 4.68 72: 0.03 73: 10.32 74: 2.89 75: 0.59 76: 1.97 77: 1.40 78: 12.77 79: 1.13 80: 1.80 81: 1.56 82: 15.47 83: 14.89 84: 21.49 85: 5.61 86: 9.48 87: 2.42 88: 39.85 89: 8.02 90: 2.47 91: 0.07 92: 21.08 93: 11.06 94: 9.10 95: 22.34 96: 5.60 97: 3.47 98: 6.70 99: 8.63 100: 1.52 101: 9.15 102: 1.26 103: 0.38 104: 1.49 105: 1.16 106: 0.09 107: 0.33 108: 6.22 109: 7.57 110: 7.68 111: 0.97 112: 2.22 113: 3.77 114: 29.18 115: 0.42 116: 3.58 117: 7.33 118: 11.49 119: 7.89 120: 22.54 121: 21.36 122: 18.56 123: 10.96 124: 26.59 125: 4.86 126: 5.41 127: 7.90 128: 1.79 129: 16.36 130: 3.06 131: 38.43 132: 5.57 133: 38.17 134: 11.98 135: 0.71 136: 0.11 137: 9.43 138: 1.23 139: 0.11 140: 0.04 141: 6.94 142: 0.08 143: 9.54 144: 3.60 145: 1.37 146: 5.08 147: 1.06 148: 15.78 149: 11.02 150: 6.07 151: 0.98 152: 3.33 153: 16.66 154: 0.71 155: 1.59 156: 1.57 157: 0.12 158: 1.75 159: 2.22 160: 0.68 161: 2.08 162: 3.67 163: 5.53 164: 0.95 165: 7.54 166: 0.99 167: 18.23 168: 23.44 169: 38.93 170: 2.80 171: 3.00 172: 5.75 173: 35.58 174: 69.07 175: 8.43 176: 5.10 177: 1.68 178: 9.45 179: 1.41 180: 26.10 181: 12.56 182: 26.56 183: 11.42 184: 29.57 185:107.91 186: 41.84 187: 0.29 188: 0.75 189: 0.56 190: 13.50 191: 76.84 192: 25.93 193: 6.11 194:501.12 195: 0.92 196: 0.92 197: 1.38 198: 35.73 199: 42.43 200: 0.68 201: 2.49 202: 6.59 203: 20.60 204: 7.17 205: 64.44 206: 19.23 207: 7.95 208: 62.48 209: 0.10 210: 0.89 211: 0.06 212: 65.16 213: 7.33 214: 31.45 215: 1.81 216: 1.15 217: 2.15 218: 13.29 219: 6.79 220: 35.31 221: 15.55 222: 98.47 223: 19.81 224: 19.15 225: 27.80 226: 3.32 227: 24.11 228: 22.90 229: 15.84 230: 50.00 231: 26.71 232: 24.76 233: 12.04 234: 15.99 235: 3.29 236: 5.14 237: 3.70 238: 27.62 239: 7.29 240: 3.41 241: 7.89 242: 4.04 243: 1.75 244: 1.96 245: 10.33 246: 2.63 247: 4.43 248: 30.22 249: 15.14 250: 45.65 251: 7.71 252: 14.93 253: 0.85 254: 1.69 255: 0.52 256: 7.98 257: 5.11 258: 4.91 259: 9.84 260: 2.39 261: 10.79 262: 6.06 263: 0.84 264: 8.45 265: 16.44 266: 4.06 267: 4.16 268: 4.38 269: 2.37 270: 2.40 271: 3.33 272: 5.09 273: 0.61 274: 1.75 275: 24.72 276: 7.01 277: 3.62 278: 1.41 279: 0.33 280: 42.51 281: 0.28 282: 6.44 283: 10.64 284: 2.25 285: 7.97 286: 6.95 287: 3.49 288: 3.40 289: 2.64 290: 3.87 291: 38.22 292: 3.09 293: 52.77 294: 1.39 295: 18.44 296: 3.25 297: 1.98 298: 4.82 299: 0.85 300: 2.34 301: 0.42 302: 0.08 303: 0.31 304: 0.16 305: 11.71 306: 15.91 307: 15.00 308: 6.24 309: 6.53 310: 4.10 311:****** 312:118.77 313: 92.66 314: 70.15 315: 50.51 316: 80.63 317: 8.08 318:233.74 319:131.71 320:112.71 321: 16.44 322: 53.09 323:104.68 324: 19.50 325: 41.77 326: 34.60 327: 22.48 328: 9.19 329: 21.83 330: 89.75 331:115.90 332: 38.52 333:119.08 334: 84.49 335: 47.47 336: 34.29 337: 80.07 338: 44.10 339: 83.73 340: 61.79 341: 37.75 342: 49.35 343: 30.82 344: 47.62 345: 47.55 346: 53.44 347: 39.31 348: 38.77 349: 26.16 350: 63.33 351: 38.47 352: 67.94 353: 25.27 354: 23.37 355: 51.39 356: 81.23 357: 0.73 358: 0.68 359: 26.05 360: 70.74 361:115.53 362: 92.18 363: 84.84 364:218.89 365: 76.99 366:123.90 367:127.34 368: 5.25 369: 68.50 370:117.98 371: 6.85 372: 60.09 373: 47.21 374: 64.87 375:176.90 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 13.293829864245911 ................................................... : SETUP : :.................................................: : # frequencies 369 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 13.29 -2.21985 ( 0.50%) -1.44897 ( 99.50%) -1.45281 2 4.37 -2.87848 ( 0.01%) -1.77830 ( 99.99%) -1.77837 3 7.29 -2.57546 ( 0.05%) -1.62680 ( 99.95%) -1.62723 4 9.17 -2.44000 ( 0.11%) -1.55907 ( 99.89%) -1.56006 5 11.75 -2.29282 ( 0.30%) -1.48547 ( 99.70%) -1.48793 6 16.90 -2.07784 ( 1.29%) -1.37794 ( 98.71%) -1.38695 7 18.37 -2.02833 ( 1.79%) -1.35317 ( 98.21%) -1.36525 8 19.89 -1.98119 ( 2.44%) -1.32959 ( 97.56%) -1.34551 9 22.63 -1.90485 ( 4.03%) -1.29139 ( 95.97%) -1.31609 10 23.33 -1.88677 ( 4.53%) -1.28234 ( 95.47%) -1.30970 11 28.06 -1.77757 ( 9.02%) -1.22767 ( 90.98%) -1.27730 12 34.81 -1.65016 ( 19.02%) -1.16384 ( 80.98%) -1.25633 13 35.51 -1.63829 ( 20.29%) -1.15789 ( 79.71%) -1.25535 14 36.42 -1.62347 ( 21.96%) -1.15046 ( 78.04%) -1.25432 15 43.08 -1.52413 ( 35.54%) -1.10065 ( 64.46%) -1.25115 16 46.61 -1.47772 ( 43.02%) -1.07735 ( 56.98%) -1.24960 17 50.93 -1.42541 ( 51.85%) -1.05107 ( 48.15%) -1.24515 18 53.33 -1.39828 ( 56.42%) -1.03744 ( 43.58%) -1.24101 19 54.68 -1.38359 ( 58.85%) -1.03005 ( 41.15%) -1.23811 20 62.73 -1.30271 ( 71.25%) -0.98934 ( 28.75%) -1.21261 21 65.14 -1.28056 ( 74.23%) -0.97818 ( 25.77%) -1.20265 22 77.91 -1.17559 ( 85.49%) -0.92517 ( 14.51%) -1.13926 23 80.15 -1.15900 ( 86.84%) -0.91678 ( 13.16%) -1.12714 24 93.74 -1.06751 ( 92.51%) -0.87036 ( 7.49%) -1.05275 25 96.63 -1.04984 ( 93.31%) -0.86137 ( 6.69%) -1.03723 26 103.98 -1.00722 ( 94.93%) -0.83963 ( 5.07%) -0.99871 27 106.23 -0.99480 ( 95.32%) -0.83329 ( 4.68%) -0.98725 28 113.58 -0.95610 ( 96.38%) -0.81349 ( 3.62%) -0.95094 29 125.66 -0.89786 ( 97.55%) -0.78355 ( 2.45%) -0.89506 30 137.12 -0.84783 ( 98.26%) -0.75768 ( 1.74%) -0.84626 31 152.33 -0.78798 ( 98.85%) -0.72652 ( 1.15%) -0.78727 32 154.82 -0.77881 ( 98.92%) -0.72173 ( 1.08%) -0.77820 33 163.41 -0.74833 ( 99.13%) -0.70572 ( 0.87%) -0.74796 34 171.62 -0.72082 ( 99.28%) -0.69120 ( 0.72%) -0.72061 35 176.18 -0.70618 ( 99.36%) -0.68344 ( 0.64%) -0.70603 36 187.47 -0.67164 ( 99.50%) -0.66503 ( 0.50%) -0.67160 37 196.23 -0.64643 ( 99.58%) -0.65151 ( 0.42%) -0.64646 38 199.53 -0.63729 ( 99.61%) -0.64657 ( 0.39%) -0.63732 39 207.45 -0.61597 ( 99.66%) -0.63503 ( 0.34%) -0.61603 40 208.69 -0.61273 ( 99.67%) -0.63327 ( 0.33%) -0.61279 41 219.96 -0.58421 ( 99.73%) -0.61770 ( 0.27%) -0.58430 42 229.16 -0.56216 ( 99.77%) -0.60555 ( 0.23%) -0.56225 43 236.02 -0.54640 ( 99.80%) -0.59681 ( 0.20%) -0.54650 44 245.60 -0.52531 ( 99.83%) -0.58502 ( 0.17%) -0.52542 45 249.71 -0.51659 ( 99.84%) -0.58012 ( 0.16%) -0.51669 46 258.72 -0.49804 ( 99.86%) -0.56961 ( 0.14%) -0.49813 47 260.45 -0.49456 ( 99.86%) -0.56764 ( 0.14%) -0.49466 48 270.98 -0.47405 ( 99.88%) -0.55590 ( 0.12%) -0.47414 49 274.40 -0.46759 ( 99.89%) -0.55217 ( 0.11%) -0.46768 50 283.13 -0.45161 ( 99.90%) -0.54291 ( 0.10%) -0.45170 51 291.42 -0.43700 ( 99.91%) -0.53435 ( 0.09%) -0.43708 52 297.00 -0.42746 ( 99.92%) -0.52873 ( 0.08%) -0.42755 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.253E+32 35406.635 210.035 226.982 ROT 0.198E+09 888.752 2.981 40.946 INT 0.501E+40 36295.387 213.016 267.928 TR 0.258E+29 1481.254 4.968 46.224 TOT 37776.6409 217.9843 314.1517 1314.4108 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.602009E-01 0.109955E+01 0.149264E+00 0.950284E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -167.115180842627 Eh :: ::.................................................:: :: total energy -168.065465275959 Eh :: :: zero point energy 1.039347139252 Eh :: :: G(RRHO) w/o ZPVE -0.089062705921 Eh :: :: G(RRHO) contrib. 0.950284433331 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: imag cut-off (cm-1) : 5.00 found 1 significant imaginary frequency writing imag mode distorted coords to xtbhess.xyz for further optimization. optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -168.065465275959 Eh | | TOTAL ENTHALPY -166.965917227472 Eh | | TOTAL FREE ENERGY -167.115180842627 Eh | | GRADIENT NORM 0.000390161490 Eh/α | | HOMO-LUMO GAP 1.861218427952 eV | ------------------------------------------------- ######################################################################## [WARNING] Runtime exception occurred -2- hessian_numhess: Hessian element 368 65 is not symmetric: -1.099146E-02 -1.248858E-04 -1- hessian_numhess: Hessian element 65 368 is not symmetric: -1.248858E-04 -1.099146E-02 ######################################################################## ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:54.302 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 19.447 sec * cpu-time: 0 d, 0 h, 10 min, 22.077 sec * ratio c/w: 7.830 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.201 sec * cpu-time: 0 d, 0 h, 0 min, 1.600 sec * ratio c/w: 7.979 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.534 sec * cpu-time: 0 d, 0 h, 1 min, 40.086 sec * ratio c/w: 7.985 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 6.347 sec * cpu-time: 0 d, 0 h, 8 min, 38.291 sec * ratio c/w: 7.812 speedup