----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 12:29:00.398 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 1 --ohess -- orca.xyz hostname : node305 coordinate file : orca.xyz omp threads : 12 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom ................................................... : SETUP : :.................................................: : # basis functions 268 : : # atomic orbitals 267 : : # shells 153 : : # electrons 293 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? false : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -167.1170362 -0.167117E+03 0.634E+00 0.88 0.0 T 2 -166.1305821 0.986454E+00 0.748E+00 0.07 1.0 T 3 -168.4604622 -0.232988E+01 0.290E+00 0.47 1.0 T 4 -168.4227609 0.377013E-01 0.221E+00 0.86 1.0 T 5 -168.4827102 -0.599493E-01 0.269E+00 0.39 1.0 T 6 -168.5066388 -0.239286E-01 0.820E-01 0.28 1.0 T 7 -168.5525955 -0.459567E-01 0.700E-01 0.48 1.0 T 8 -168.5607235 -0.812802E-02 0.229E-01 0.45 1.0 T 9 -168.5616561 -0.932582E-03 0.203E-01 0.40 1.0 T 10 -168.5625434 -0.887311E-03 0.463E-02 0.41 1.0 T 11 -168.5625632 -0.197638E-04 0.454E-02 0.41 1.0 T 12 -168.5626051 -0.419391E-04 0.324E-02 0.42 1.0 T 13 -168.5626226 -0.174406E-04 0.458E-03 0.42 2.2 T 14 -168.5626228 -0.237537E-06 0.411E-03 0.42 2.5 T 15 -168.5626231 -0.295714E-06 0.184E-03 0.42 5.5 T 16 -168.5626232 -0.375054E-07 0.116E-03 0.42 8.7 T 17 -168.5626232 -0.667842E-08 0.644E-04 0.42 15.8 T 18 -168.5626232 -0.125395E-07 0.181E-04 0.42 56.0 T *** convergence criteria satisfied after 18 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7713244 -20.9888 ... ... ... ... 141 2.0000 -0.4131570 -11.2426 142 2.0000 -0.4117943 -11.2055 143 2.0000 -0.4106119 -11.1733 144 2.0000 -0.4033597 -10.9760 145 2.0000 -0.3968571 -10.7990 146 2.0000 -0.3928791 -10.6908 147 0.9997 -0.3572214 -9.7205 (HOMO) 148 0.0003 -0.3419171 -9.3040 (LUMO) 149 0.0000 -0.3391424 -9.2285 150 -0.3017115 -8.2100 151 -0.3001486 -8.1675 152 -0.2917012 -7.9376 ... ... ... 267 1.8308352 49.8196 ------------------------------------------------------------- HL-Gap 0.0153043 Eh 0.4165 eV Fermi-level -0.3623186 Eh -9.8592 eV SCC (total) 0 d, 0 h, 0 min, 0.323 sec SCC setup ... 0 min, 0.003 sec ( 1.023%) Dispersion ... 0 min, 0.003 sec ( 0.977%) classical contributions ... 0 min, 0.000 sec ( 0.078%) integral evaluation ... 0 min, 0.012 sec ( 3.701%) iterations ... 0 min, 0.256 sec ( 79.133%) molecular gradient ... 0 min, 0.047 sec ( 14.593%) printout ... 0 min, 0.002 sec ( 0.473%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.784647568041 Eh :: :: total w/o Gsasa/hb -166.745611548671 Eh :: :: gradient norm 0.089806664694 Eh/a0 :: :: HOMO-LUMO gap 0.416450734333 eV :: ::.................................................:: :: SCC energy -168.562623175671 Eh :: :: -> isotropic ES 0.405533029879 Eh :: :: -> anisotropic ES -0.006534374653 Eh :: :: -> anisotropic XC 0.047856288605 Eh :: :: -> dispersion -0.144229028111 Eh :: :: -> Gsolv -0.105191106867 Eh :: :: -> Gelec -0.066155087497 Eh :: :: -> Gsasa -0.043559899242 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.771117426633 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000108 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 291 : : ANC micro-cycles 20 : : degrees of freedom 285 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.5000000E-05 Eh : : grad. convergence 0.1000000E-02 Eh/α : : maximium RF displ. 1.0000000 : : Hlow (freq-cutoff) 0.1000000E-01 : : Hmax (freq-cutoff) 5.0000000 : : S6 in model hess. 20.0000000 : ................................................... generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0286899104647284E-002 Lowest eigenvalues of input Hessian 0.010000 0.010270 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010346 0.010458 0.010537 0.010747 0.010831 0.011076 0.011120 0.011149 0.011239 0.011497 Highest eigenvalues 2.031034 2.050080 2.090354 2.094620 2.111675 2.119329 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.5626232 -0.168563E+03 0.141E-04 0.42 0.0 T 2 -168.5626232 0.409182E-08 0.505E-04 0.42 20.1 T 3 -168.5626232 -0.447588E-08 0.347E-05 0.42 292.5 T SCC iter. ... 0 min, 0.039 sec gradient ... 0 min, 0.047 sec * total energy : -166.7846476 Eh change -0.6117773E-09 Eh gradient norm : 0.0898071 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3812143 α lambda -0.1769674E-01 maximum displ.: 0.0829508 α in ANC's #63, #160, #60, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.6389541 -0.168639E+03 0.284E-01 0.42 0.0 T 2 -168.6193454 0.196087E-01 0.104E+00 0.59 1.0 T 3 -168.6401129 -0.207675E-01 0.200E-01 0.48 1.0 T 4 -168.6409424 -0.829485E-03 0.145E-01 0.43 1.0 T 5 -168.6417672 -0.824821E-03 0.745E-02 0.45 1.0 T 6 -168.6418209 -0.536663E-04 0.120E-02 0.45 1.0 T 7 -168.6418234 -0.246307E-05 0.941E-03 0.45 1.1 T 8 -168.6418243 -0.977422E-06 0.319E-03 0.45 3.2 T 9 -168.6418244 -0.309831E-07 0.186E-03 0.45 5.5 T 10 -168.6418242 0.174381E-06 0.268E-03 0.45 3.8 T 11 -168.6418244 -0.253925E-06 0.571E-04 0.45 17.8 T 12 -168.6418244 0.444007E-08 0.468E-04 0.45 21.7 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.047 sec * total energy : -166.7976185 Eh change -0.1297092E-01 Eh gradient norm : 0.0418320 Eh/α predicted -0.1014067E-01 ( -21.82%) displ. norm : 0.4674799 α lambda -0.9380776E-02 maximum displ.: 0.1157664 α in ANC's #26, #18, #21, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.6914606 -0.168691E+03 0.328E-01 0.44 0.0 T 2 -168.6592895 0.321711E-01 0.131E+00 0.66 1.0 T 3 -168.6925747 -0.332852E-01 0.289E-01 0.51 1.0 T 4 -168.6960951 -0.352046E-02 0.101E-01 0.46 1.0 T 5 -168.6964239 -0.328783E-03 0.673E-02 0.46 1.0 T 6 -168.6964898 -0.658844E-04 0.124E-02 0.46 1.0 T 7 -168.6964905 -0.697433E-06 0.123E-02 0.46 1.0 T 8 -168.6964930 -0.255993E-05 0.429E-03 0.47 2.4 T 9 -168.6964935 -0.458122E-06 0.195E-03 0.46 5.2 T 10 -168.6964935 -0.466293E-07 0.157E-03 0.46 6.4 T 11 -168.6964936 -0.153723E-07 0.606E-04 0.46 16.8 T 12 -168.6964936 0.121898E-08 0.453E-04 0.46 22.4 T SCC iter. ... 0 min, 0.145 sec gradient ... 0 min, 0.047 sec * total energy : -166.8037343 Eh change -0.6115780E-02 Eh gradient norm : 0.0174462 Eh/α predicted -0.5715414E-02 ( -6.55%) displ. norm : 0.4268254 α lambda -0.3187160E-02 maximum displ.: 0.1326686 α in ANC's #26, #18, #14, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.7062921 -0.168706E+03 0.253E-01 0.45 0.0 T 2 -168.6934891 0.128030E-01 0.919E-01 0.56 1.0 T 3 -168.7074921 -0.140030E-01 0.113E-01 0.48 1.0 T 4 -168.7078754 -0.383357E-03 0.594E-02 0.46 1.0 T 5 -168.7079221 -0.467202E-04 0.463E-02 0.46 1.0 T 6 -168.7079564 -0.342955E-04 0.650E-03 0.47 1.6 T 7 -168.7079542 0.218152E-05 0.817E-03 0.47 1.2 T 8 -168.7079569 -0.266718E-05 0.405E-03 0.47 2.5 T 9 -168.7079574 -0.491885E-06 0.161E-03 0.47 6.3 T 10 -168.7079575 -0.633815E-07 0.992E-04 0.47 10.2 T 11 -168.7079575 -0.974498E-08 0.339E-04 0.47 30.0 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.047 sec * total energy : -166.8060313 Eh change -0.2296989E-02 Eh gradient norm : 0.0151590 Eh/α predicted -0.1883957E-02 ( -17.98%) displ. norm : 0.4690456 α lambda -0.2169579E-02 maximum displ.: 0.1764387 α in ANC's #18, #14, #16, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.7080231 -0.168708E+03 0.194E-01 0.46 0.0 T 2 -168.6991533 0.886984E-02 0.708E-01 0.53 1.0 T 3 -168.7088173 -0.966398E-02 0.986E-02 0.48 1.0 T 4 -168.7091779 -0.360591E-03 0.536E-02 0.46 1.0 T 5 -168.7092033 -0.254703E-04 0.419E-02 0.46 1.0 T 6 -168.7092495 -0.462029E-04 0.658E-03 0.47 1.5 T 7 -168.7092498 -0.222751E-06 0.505E-03 0.47 2.0 T 8 -168.7092499 -0.179540E-06 0.193E-03 0.47 5.3 T 9 -168.7092500 -0.539739E-07 0.128E-03 0.47 7.9 T 10 -168.7092500 -0.136316E-08 0.807E-04 0.47 12.6 T 11 -168.7092500 -0.121595E-07 0.224E-04 0.47 45.4 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.047 sec * total energy : -166.8075346 Eh change -0.1503318E-02 Eh gradient norm : 0.0099209 Eh/α predicted -0.1323460E-02 ( -11.96%) displ. norm : 0.4138953 α lambda -0.1180697E-02 maximum displ.: 0.1898710 α in ANC's #14, #16, #18, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.7063472 -0.168706E+03 0.133E-01 0.47 0.0 T 2 -168.7049407 0.140642E-02 0.355E-01 0.49 1.0 T 3 -168.7065528 -0.161207E-02 0.528E-02 0.47 1.0 T 4 -168.7065564 -0.356090E-05 0.405E-02 0.47 1.0 T 5 -168.7065520 0.434728E-05 0.217E-02 0.46 1.0 T 6 -168.7065617 -0.970831E-05 0.500E-03 0.47 2.0 T 7 -168.7065620 -0.277056E-06 0.233E-03 0.46 4.4 T 8 -168.7065621 -0.106956E-06 0.162E-03 0.47 6.3 T 9 -168.7065621 -0.862650E-08 0.614E-04 0.47 16.5 T 10 -168.7065621 -0.552097E-08 0.301E-04 0.47 33.7 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.047 sec * total energy : -166.8083427 Eh change -0.8080732E-03 Eh gradient norm : 0.0076499 Eh/α predicted -0.6914814E-03 ( -14.43%) displ. norm : 0.3642679 α lambda -0.7186530E-03 maximum displ.: 0.1733460 α in ANC's #14, #16, #18, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.7059848 -0.168706E+03 0.741E-02 0.48 0.0 T 2 -168.7056987 0.286088E-03 0.141E-01 0.48 1.0 T 3 -168.7060324 -0.333684E-03 0.539E-02 0.47 1.0 T 4 -168.7060434 -0.109792E-04 0.275E-02 0.47 1.0 T 5 -168.7060425 0.887725E-06 0.126E-02 0.47 1.0 T 6 -168.7060457 -0.319213E-05 0.482E-03 0.47 2.1 T 7 -168.7060460 -0.322309E-06 0.171E-03 0.47 6.0 T 8 -168.7060460 -0.263683E-07 0.136E-03 0.47 7.4 T 9 -168.7060460 -0.368540E-07 0.488E-04 0.47 20.8 T 10 -168.7060460 -0.272337E-08 0.296E-04 0.47 34.3 T SCC iter. ... 0 min, 0.122 sec gradient ... 0 min, 0.047 sec * total energy : -166.8088624 Eh change -0.5197568E-03 Eh gradient norm : 0.0069639 Eh/α predicted -0.4070128E-03 ( -21.69%) displ. norm : 0.3639196 α lambda -0.5589074E-03 maximum displ.: 0.1707882 α in ANC's #14, #8, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.7072133 -0.168707E+03 0.565E-02 0.48 0.0 T 2 -168.7071693 0.439620E-04 0.815E-02 0.46 1.0 T 3 -168.7072251 -0.557593E-04 0.345E-02 0.47 1.0 T 4 -168.7072221 0.300064E-05 0.391E-02 0.47 1.0 T 5 -168.7072317 -0.960352E-05 0.643E-03 0.47 1.6 T 6 -168.7072329 -0.122854E-05 0.326E-03 0.47 3.1 T 7 -168.7072330 -0.120453E-06 0.193E-03 0.47 5.3 T 8 -168.7072331 -0.148875E-07 0.590E-04 0.47 17.2 T 9 -168.7072331 -0.556898E-08 0.430E-04 0.47 23.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -166.8092714 Eh change -0.4089990E-03 Eh gradient norm : 0.0063225 Eh/α predicted -0.3164641E-03 ( -22.62%) displ. norm : 0.3701241 α lambda -0.4463090E-03 maximum displ.: 0.1580910 α in ANC's #8, #14, #16, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.7086211 -0.168709E+03 0.550E-02 0.47 0.0 T 2 -168.7085653 0.558060E-04 0.813E-02 0.46 1.0 T 3 -168.7086288 -0.634815E-04 0.361E-02 0.47 1.0 T 4 -168.7086311 -0.238706E-05 0.345E-02 0.46 1.0 T 5 -168.7086368 -0.566241E-05 0.506E-03 0.46 2.0 T 6 -168.7086372 -0.428451E-06 0.278E-03 0.46 3.6 T 7 -168.7086373 -0.766785E-07 0.124E-03 0.46 8.2 T 8 -168.7086373 -0.136410E-07 0.689E-04 0.46 14.7 T 9 -168.7086373 -0.310678E-09 0.424E-04 0.46 24.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -166.8096096 Eh change -0.3381480E-03 Eh gradient norm : 0.0057732 Eh/α predicted -0.2537259E-03 ( -24.97%) displ. norm : 0.4059781 α lambda -0.4241509E-03 maximum displ.: 0.1784190 α in ANC's #8, #9, #14, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.7093998 -0.168709E+03 0.563E-02 0.46 0.0 T 2 -168.7093318 0.679934E-04 0.741E-02 0.45 1.0 T 3 -168.7093992 -0.673208E-04 0.458E-02 0.46 1.0 T 4 -168.7093983 0.851364E-06 0.346E-02 0.45 1.0 T 5 -168.7094146 -0.162668E-04 0.481E-03 0.45 2.1 T 6 -168.7094148 -0.253225E-06 0.287E-03 0.45 3.5 T 7 -168.7094151 -0.272294E-06 0.128E-03 0.45 8.0 T 8 -168.7094151 -0.590066E-08 0.673E-04 0.45 15.1 T 9 -168.7094151 -0.497917E-08 0.628E-04 0.45 16.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.047 sec * total energy : -166.8099365 Eh change -0.3269225E-03 Eh gradient norm : 0.0055059 Eh/α predicted -0.2470296E-03 ( -24.44%) displ. norm : 0.4234908 α lambda -0.4030180E-03 maximum displ.: 0.1878286 α in ANC's #8, #9, #6, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.7088987 -0.168709E+03 0.592E-02 0.45 0.0 T 2 -168.7088866 0.121439E-04 0.481E-02 0.44 1.0 T 3 -168.7088628 0.238334E-04 0.587E-02 0.45 1.0 T 4 -168.7088972 -0.344632E-04 0.428E-02 0.44 1.0 T 5 -168.7089070 -0.977503E-05 0.681E-03 0.44 1.5 T 6 -168.7089077 -0.712958E-06 0.222E-03 0.44 4.6 T 7 -168.7089078 -0.979898E-07 0.189E-03 0.44 5.4 T 8 -168.7089079 -0.456204E-07 0.677E-04 0.44 15.0 T 9 -168.7089079 -0.127278E-07 0.439E-04 0.44 23.1 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.047 sec * total energy : -166.8102436 Eh change -0.3070846E-03 Eh gradient norm : 0.0056953 Eh/α predicted -0.2376534E-03 ( -22.61%) displ. norm : 0.4089612 α lambda -0.3340194E-03 maximum displ.: 0.1850089 α in ANC's #9, #8, #6, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.7079617 -0.168708E+03 0.574E-02 0.43 0.0 T 2 -168.7079590 0.273592E-05 0.509E-02 0.43 1.0 T 3 -168.7079577 0.132205E-05 0.472E-02 0.43 1.0 T 4 -168.7079564 0.126200E-05 0.330E-02 0.43 1.0 T 5 -168.7079683 -0.119112E-04 0.707E-03 0.43 1.4 T 6 -168.7079693 -0.979289E-06 0.249E-03 0.43 4.1 T 7 -168.7079694 -0.708239E-07 0.143E-03 0.43 7.1 T 8 -168.7079694 -0.439374E-08 0.649E-04 0.43 15.7 T 9 -168.7079694 -0.155231E-08 0.492E-04 0.43 20.6 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -166.8104965 Eh change -0.2529580E-03 Eh gradient norm : 0.0048542 Eh/α predicted -0.1949466E-03 ( -22.93%) displ. norm : 0.4023822 α lambda -0.2804529E-03 maximum displ.: 0.1848471 α in ANC's #9, #8, #13, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.7074964 -0.168707E+03 0.580E-02 0.43 0.0 T 2 -168.7074742 0.222323E-04 0.664E-02 0.43 1.0 T 3 -168.7074936 -0.194259E-04 0.454E-02 0.43 1.0 T 4 -168.7074981 -0.447652E-05 0.380E-02 0.43 1.0 T 5 -168.7075068 -0.871606E-05 0.591E-03 0.43 1.7 T 6 -168.7075076 -0.772185E-06 0.249E-03 0.43 4.1 T 7 -168.7075076 -0.565214E-08 0.229E-03 0.43 4.4 T 8 -168.7075078 -0.192368E-06 0.584E-04 0.43 17.4 T 9 -168.7075078 0.216235E-08 0.535E-04 0.43 19.0 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -166.8107116 Eh change -0.2150500E-03 Eh gradient norm : 0.0043702 Eh/α predicted -0.1629361E-03 ( -24.23%) displ. norm : 0.4269510 α lambda -0.2653158E-03 maximum displ.: 0.1966314 α in ANC's #9, #8, #10, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.7075547 -0.168708E+03 0.627E-02 0.43 0.0 T 2 -168.7075031 0.515170E-04 0.868E-02 0.43 1.0 T 3 -168.7075596 -0.564583E-04 0.439E-02 0.42 1.0 T 4 -168.7075643 -0.470825E-05 0.399E-02 0.43 1.0 T 5 -168.7075704 -0.613570E-05 0.745E-03 0.43 1.4 T 6 -168.7075717 -0.121234E-05 0.346E-03 0.43 2.9 T 7 -168.7075719 -0.232925E-06 0.147E-03 0.43 6.9 T 8 -168.7075719 0.435656E-08 0.963E-04 0.43 10.5 T 9 -168.7075719 -0.239725E-07 0.583E-04 0.43 17.4 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.047 sec * total energy : -166.8109188 Eh change -0.2072006E-03 Eh gradient norm : 0.0046329 Eh/α predicted -0.1568435E-03 ( -24.30%) displ. norm : 0.4536945 α lambda -0.2631724E-03 maximum displ.: 0.2024005 α in ANC's #9, #8, #10, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.7085659 -0.168709E+03 0.662E-02 0.44 0.0 T 2 -168.7085412 0.247132E-04 0.803E-02 0.43 1.0 T 3 -168.7085723 -0.310924E-04 0.401E-02 0.43 1.0 T 4 -168.7085635 0.880995E-05 0.495E-02 0.43 1.0 T 5 -168.7085792 -0.157123E-04 0.731E-03 0.43 1.4 T 6 -168.7085802 -0.104697E-05 0.379E-03 0.43 2.7 T 7 -168.7085805 -0.267025E-06 0.146E-03 0.43 6.9 T 8 -168.7085805 0.773480E-08 0.943E-04 0.43 10.8 T 9 -168.7085805 -0.204071E-07 0.502E-04 0.43 20.2 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.047 sec * total energy : -166.8111208 Eh change -0.2020043E-03 Eh gradient norm : 0.0046863 Eh/α predicted -0.1586759E-03 ( -21.45%) displ. norm : 0.4410879 α lambda -0.2337490E-03 maximum displ.: 0.1922971 α in ANC's #9, #8, #10, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.7097372 -0.168710E+03 0.629E-02 0.44 0.0 T 2 -168.7097235 0.136640E-04 0.728E-02 0.44 1.0 T 3 -168.7097470 -0.234564E-04 0.297E-02 0.44 1.0 T 4 -168.7097423 0.473668E-05 0.157E-02 0.44 1.0 T 5 -168.7097474 -0.512869E-05 0.116E-02 0.44 1.0 T 6 -168.7097489 -0.154048E-05 0.202E-03 0.44 5.0 T 7 -168.7097490 -0.875889E-07 0.123E-03 0.44 8.3 T 8 -168.7097490 -0.137843E-07 0.621E-04 0.44 16.3 T 9 -168.7097490 0.160071E-09 0.459E-04 0.44 22.1 T SCC iter. ... 0 min, 0.110 sec gradient ... 0 min, 0.047 sec * total energy : -166.8112965 Eh change -0.1757123E-03 Eh gradient norm : 0.0052511 Eh/α predicted -0.1396155E-03 ( -20.54%) displ. norm : 0.4408423 α lambda -0.2033763E-03 maximum displ.: 0.1847611 α in ANC's #9, #10, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.7097538 -0.168710E+03 0.600E-02 0.44 0.0 T 2 -168.7097223 0.315036E-04 0.715E-02 0.44 1.0 T 3 -168.7097534 -0.310947E-04 0.404E-02 0.44 1.0 T 4 -168.7097487 0.474283E-05 0.469E-02 0.44 1.0 T 5 -168.7097650 -0.163004E-04 0.521E-03 0.44 1.9 T 6 -168.7097655 -0.542084E-06 0.190E-03 0.44 5.4 T 7 -168.7097656 -0.603502E-07 0.105E-03 0.44 9.7 T 8 -168.7097656 -0.232986E-07 0.607E-04 0.44 16.7 T 9 -168.7097656 0.159733E-08 0.332E-04 0.44 30.6 T SCC iter. ... 0 min, 0.111 sec gradient ... 0 min, 0.047 sec * total energy : -166.8114430 Eh change -0.1465104E-03 Eh gradient norm : 0.0046155 Eh/α predicted -0.1214543E-03 ( -17.10%) displ. norm : 0.3757193 α lambda -0.1725824E-03 maximum displ.: 0.1499794 α in ANC's #9, #10, #2, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.7122028 -0.168712E+03 0.547E-02 0.45 0.0 T 2 -168.7120467 0.156091E-03 0.106E-01 0.45 1.0 T 3 -168.7122290 -0.182277E-03 0.307E-02 0.45 1.0 T 4 -168.7122135 0.154725E-04 0.333E-02 0.45 1.0 T 5 -168.7122302 -0.166350E-04 0.807E-03 0.45 1.3 T 6 -168.7122315 -0.135277E-05 0.186E-03 0.45 5.5 T 7 -168.7122316 -0.628717E-07 0.150E-03 0.45 6.8 T 8 -168.7122316 -0.269019E-07 0.494E-04 0.45 20.5 T 9 -168.7122316 0.436557E-09 0.350E-04 0.45 29.0 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.047 sec * total energy : -166.8115464 Eh change -0.1033883E-03 Eh gradient norm : 0.0051851 Eh/α predicted -0.9847696E-04 ( -4.75%) displ. norm : 0.2940614 α lambda -0.1245420E-03 maximum displ.: 0.1267891 α in ANC's #9, #10, #2, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.7094132 -0.168709E+03 0.420E-02 0.45 0.0 T 2 -168.7093663 0.469406E-04 0.631E-02 0.45 1.0 T 3 -168.7094170 -0.506692E-04 0.296E-02 0.45 1.0 T 4 -168.7094146 0.233868E-05 0.250E-02 0.45 1.0 T 5 -168.7094217 -0.705152E-05 0.324E-03 0.45 3.1 T 6 -168.7094219 -0.196227E-06 0.124E-03 0.45 8.2 T 7 -168.7094219 -0.151634E-07 0.744E-04 0.45 13.6 T 8 -168.7094219 -0.489300E-08 0.431E-04 0.45 23.6 T SCC iter. ... 0 min, 0.098 sec gradient ... 0 min, 0.047 sec * total energy : -166.8116175 Eh change -0.7110510E-04 Eh gradient norm : 0.0038868 Eh/α predicted -0.6765930E-04 ( -4.85%) displ. norm : 0.1512382 α lambda -0.1030449E-03 maximum displ.: 0.0542404 α in ANC's #2, #10, #1, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.7124209 -0.168712E+03 0.356E-02 0.45 0.0 T 2 -168.7123212 0.997358E-04 0.815E-02 0.44 1.0 T 3 -168.7124371 -0.115944E-03 0.182E-02 0.45 1.0 T 4 -168.7124317 0.539363E-05 0.207E-02 0.45 1.0 T 5 -168.7124361 -0.439802E-05 0.709E-03 0.45 1.4 T 6 -168.7124379 -0.181430E-05 0.242E-03 0.45 4.2 T 7 -168.7124381 -0.162626E-06 0.804E-04 0.45 12.6 T 8 -168.7124381 -0.555573E-08 0.549E-04 0.45 18.5 T SCC iter. ... 0 min, 0.100 sec gradient ... 0 min, 0.047 sec * total energy : -166.8116622 Eh change -0.4471473E-04 Eh gradient norm : 0.0043349 Eh/α predicted -0.5270310E-04 ( 17.87%) displ. norm : 0.1820788 α lambda -0.8631325E-04 maximum displ.: 0.0887489 α in ANC's #9, #2, #10, ... * RMSD in coord.: 0.5646489 α energy gain -0.2701464E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0025025635518246E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010087 0.010148 0.010306 0.010552 0.010639 0.010871 0.010977 0.011035 0.011287 0.011453 0.011635 Highest eigenvalues 2.095475 2.130150 2.162624 2.174645 2.185839 2.194564 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.7103917 -0.168710E+03 0.297E-02 0.45 0.0 T 2 -168.7103589 0.327947E-04 0.489E-02 0.45 1.0 T 3 -168.7103964 -0.375581E-04 0.197E-02 0.45 1.0 T 4 -168.7103937 0.275257E-05 0.188E-02 0.45 1.0 T 5 -168.7103977 -0.399257E-05 0.362E-03 0.45 2.8 T 6 -168.7103978 -0.143564E-06 0.207E-03 0.45 4.9 T 7 -168.7103980 -0.179966E-06 0.734E-04 0.45 13.8 T 8 -168.7103980 -0.548411E-08 0.499E-04 0.45 20.4 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.047 sec * total energy : -166.8117103 Eh change -0.4806847E-04 Eh gradient norm : 0.0042970 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0407821 α lambda -0.4393021E-04 maximum displ.: 0.0141771 α in ANC's #15, #12, #24, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.7113215 -0.168711E+03 0.954E-03 0.45 0.0 T 2 -168.7113215 0.391259E-07 0.904E-03 0.45 1.1 T 3 -168.7113218 -0.332326E-06 0.670E-03 0.45 1.5 T 4 -168.7113218 0.691165E-08 0.796E-03 0.45 1.3 T 5 -168.7113222 -0.392835E-06 0.115E-03 0.45 8.8 T 6 -168.7113223 -0.437699E-07 0.640E-04 0.45 15.9 T 7 -168.7113223 -0.418507E-08 0.534E-04 0.45 19.0 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8117482 Eh change -0.3792525E-04 Eh gradient norm : 0.0019152 Eh/α predicted -0.2492002E-04 ( -34.29%) displ. norm : 0.1410550 α lambda -0.6150643E-04 maximum displ.: 0.0533027 α in ANC's #15, #12, #24, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.7123835 -0.168712E+03 0.271E-02 0.45 0.0 T 2 -168.7123841 -0.581180E-06 0.193E-02 0.45 1.0 T 3 -168.7123769 0.720518E-05 0.271E-02 0.45 1.0 T 4 -168.7123846 -0.769970E-05 0.182E-02 0.45 1.0 T 5 -168.7123866 -0.196474E-05 0.252E-03 0.45 4.0 T 6 -168.7123868 -0.201797E-06 0.101E-03 0.45 10.1 T 7 -168.7123868 0.130339E-07 0.129E-03 0.45 7.9 T 8 -168.7123868 -0.424987E-07 0.323E-04 0.45 31.5 T 9 -168.7123868 0.177084E-08 0.345E-04 0.45 29.4 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.047 sec * total energy : -166.8117936 Eh change -0.4537136E-04 Eh gradient norm : 0.0038214 Eh/α predicted -0.3102568E-04 ( -31.62%) displ. norm : 0.0527110 α lambda -0.2535840E-04 maximum displ.: 0.0200474 α in ANC's #15, #5, #12, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.7118775 -0.168712E+03 0.973E-03 0.45 0.0 T 2 -168.7118771 0.457498E-06 0.103E-02 0.45 1.0 T 3 -168.7118775 -0.399748E-06 0.720E-03 0.45 1.4 T 4 -168.7118774 0.988123E-07 0.717E-03 0.45 1.4 T 5 -168.7118778 -0.375099E-06 0.107E-03 0.45 9.5 T 6 -168.7118778 -0.240320E-07 0.399E-04 0.45 25.4 T 7 -168.7118778 -0.130680E-08 0.188E-04 0.45 54.1 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.047 sec * total energy : -166.8118158 Eh change -0.2218575E-04 Eh gradient norm : 0.0029924 Eh/α predicted -0.1271567E-04 ( -42.69%) displ. norm : 0.2087677 α lambda -0.8359209E-04 maximum displ.: 0.0818704 α in ANC's #5, #1, #15, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.7101291 -0.168710E+03 0.386E-02 0.45 0.0 T 2 -168.7101245 0.460664E-05 0.380E-02 0.45 1.0 T 3 -168.7101286 -0.406353E-05 0.277E-02 0.45 1.0 T 4 -168.7101262 0.237933E-05 0.278E-02 0.45 1.0 T 5 -168.7101322 -0.596647E-05 0.434E-03 0.45 2.3 T 6 -168.7101326 -0.368101E-06 0.149E-03 0.45 6.8 T 7 -168.7101326 -0.186581E-07 0.693E-04 0.45 14.7 T 8 -168.7101326 -0.275338E-08 0.465E-04 0.45 21.8 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.047 sec * total energy : -166.8118667 Eh change -0.5090438E-04 Eh gradient norm : 0.0023344 Eh/α predicted -0.4361785E-04 ( -14.31%) displ. norm : 0.0944804 α lambda -0.2065252E-04 maximum displ.: 0.0447651 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.7102596 -0.168710E+03 0.160E-02 0.45 0.0 T 2 -168.7102591 0.425787E-06 0.153E-02 0.45 1.0 T 3 -168.7102599 -0.707654E-06 0.989E-03 0.45 1.0 T 4 -168.7102598 0.322431E-07 0.533E-03 0.45 1.9 T 5 -168.7102601 -0.288180E-06 0.212E-03 0.45 4.8 T 6 -168.7102602 -0.589073E-07 0.778E-04 0.45 13.0 T 7 -168.7102602 -0.422352E-08 0.319E-04 0.45 31.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -166.8118838 Eh change -0.1712896E-04 Eh gradient norm : 0.0021292 Eh/α predicted -0.1041913E-04 ( -39.17%) displ. norm : 0.1388231 α lambda -0.3477307E-04 maximum displ.: 0.0734062 α in ANC's #1, #5, #12, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.7112122 -0.168711E+03 0.218E-02 0.45 0.0 T 2 -168.7112101 0.212053E-05 0.229E-02 0.45 1.0 T 3 -168.7112118 -0.169044E-05 0.159E-02 0.45 1.0 T 4 -168.7112113 0.443599E-06 0.175E-02 0.45 1.0 T 5 -168.7112135 -0.212026E-05 0.232E-03 0.45 4.4 T 6 -168.7112136 -0.838159E-07 0.961E-04 0.45 10.6 T 7 -168.7112136 -0.515917E-08 0.494E-04 0.45 20.5 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.047 sec * total energy : -166.8119102 Eh change -0.2642751E-04 Eh gradient norm : 0.0013901 Eh/α predicted -0.1772353E-04 ( -32.94%) displ. norm : 0.2154161 α lambda -0.2543612E-04 maximum displ.: 0.1209799 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.7119472 -0.168712E+03 0.313E-02 0.44 0.0 T 2 -168.7119370 0.101961E-04 0.362E-02 0.44 1.0 T 3 -168.7119448 -0.780923E-05 0.255E-02 0.45 1.0 T 4 -168.7119483 -0.347015E-05 0.216E-02 0.44 1.0 T 5 -168.7119500 -0.165462E-05 0.308E-03 0.44 3.3 T 6 -168.7119501 -0.141286E-06 0.129E-03 0.44 7.9 T 7 -168.7119501 -0.113666E-07 0.685E-04 0.44 14.8 T 8 -168.7119501 -0.416884E-08 0.347E-04 0.44 29.3 T SCC iter. ... 0 min, 0.099 sec gradient ... 0 min, 0.047 sec * total energy : -166.8119360 Eh change -0.2573363E-04 Eh gradient norm : 0.0015531 Eh/α predicted -0.1298262E-04 ( -49.55%) displ. norm : 0.1211878 α lambda -0.1458450E-04 maximum displ.: 0.0742012 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.7122035 -0.168712E+03 0.141E-02 0.45 0.0 T 2 -168.7121993 0.422296E-05 0.177E-02 0.44 1.0 T 3 -168.7122032 -0.390531E-05 0.122E-02 0.45 1.0 T 4 -168.7122026 0.539374E-06 0.872E-03 0.45 1.2 T 5 -168.7122043 -0.167738E-05 0.145E-03 0.45 7.0 T 6 -168.7122043 -0.290799E-07 0.566E-04 0.45 17.9 T 7 -168.7122044 -0.357966E-08 0.267E-04 0.45 38.1 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8119549 Eh change -0.1893120E-04 Eh gradient norm : 0.0014190 Eh/α predicted -0.7340212E-05 ( -61.23%) displ. norm : 0.1776474 α lambda -0.2286704E-04 maximum displ.: 0.1079189 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.7118393 -0.168712E+03 0.187E-02 0.45 0.0 T 2 -168.7118371 0.226515E-05 0.151E-02 0.45 1.0 T 3 -168.7118280 0.907420E-05 0.282E-02 0.45 1.0 T 4 -168.7118351 -0.709690E-05 0.100E-02 0.45 1.0 T 5 -168.7118401 -0.503772E-05 0.209E-03 0.45 4.9 T 6 -168.7118402 -0.102629E-06 0.646E-04 0.45 15.7 T 7 -168.7118402 0.258098E-09 0.435E-04 0.45 23.3 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8119823 Eh change -0.2742964E-04 Eh gradient norm : 0.0010214 Eh/α predicted -0.1159712E-04 ( -57.72%) displ. norm : 0.1997553 α lambda -0.2058016E-04 maximum displ.: 0.1231596 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.7120263 -0.168712E+03 0.184E-02 0.45 0.0 T 2 -168.7120265 -0.218446E-06 0.129E-02 0.45 1.0 T 3 -168.7120256 0.920042E-06 0.178E-02 0.45 1.0 T 4 -168.7120263 -0.698815E-06 0.367E-03 0.45 2.8 T 5 -168.7120268 -0.550896E-06 0.361E-03 0.45 2.8 T 6 -168.7120271 -0.255046E-06 0.594E-04 0.45 17.1 T 7 -168.7120271 0.345563E-08 0.492E-04 0.45 20.6 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.047 sec * total energy : -166.8120049 Eh change -0.2260815E-04 Eh gradient norm : 0.0013057 Eh/α predicted -0.1047485E-04 ( -53.67%) displ. norm : 0.1702285 α lambda -0.1443292E-04 maximum displ.: 0.1081113 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.7114945 -0.168711E+03 0.186E-02 0.45 0.0 T 2 -168.7114911 0.337125E-05 0.183E-02 0.45 1.0 T 3 -168.7114909 0.209774E-06 0.204E-02 0.45 1.0 T 4 -168.7114921 -0.119045E-05 0.913E-03 0.45 1.1 T 5 -168.7114953 -0.316173E-05 0.146E-03 0.45 6.9 T 6 -168.7114953 -0.238434E-07 0.594E-04 0.45 17.1 T 7 -168.7114953 -0.279167E-08 0.393E-04 0.45 25.8 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -166.8120216 Eh change -0.1670679E-04 Eh gradient norm : 0.0015817 Eh/α predicted -0.7316812E-05 ( -56.20%) displ. norm : 0.1522643 α lambda -0.1423433E-04 maximum displ.: 0.1001661 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.7116570 -0.168712E+03 0.162E-02 0.46 0.0 T 2 -168.7116476 0.936101E-05 0.257E-02 0.46 1.0 T 3 -168.7116582 -0.105661E-04 0.108E-02 0.46 1.0 T 4 -168.7116545 0.373712E-05 0.116E-02 0.46 1.0 T 5 -168.7116586 -0.409618E-05 0.169E-03 0.46 6.0 T 6 -168.7116586 -0.362289E-07 0.782E-04 0.46 13.0 T 7 -168.7116586 -0.793540E-08 0.297E-04 0.46 34.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8120396 Eh change -0.1800382E-04 Eh gradient norm : 0.0009813 Eh/α predicted -0.7194242E-05 ( -60.04%) displ. norm : 0.1951440 α lambda -0.1884567E-04 maximum displ.: 0.1299626 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.7116422 -0.168712E+03 0.231E-02 0.46 0.0 T 2 -168.7116235 0.186925E-04 0.347E-02 0.46 1.0 T 3 -168.7116443 -0.207228E-04 0.166E-02 0.46 1.0 T 4 -168.7116358 0.845366E-05 0.168E-02 0.46 1.0 T 5 -168.7116453 -0.949759E-05 0.208E-03 0.46 4.9 T 6 -168.7116453 -0.286899E-07 0.916E-04 0.46 11.1 T 7 -168.7116453 -0.768100E-08 0.376E-04 0.46 27.0 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.047 sec * total energy : -166.8120624 Eh change -0.2275670E-04 Eh gradient norm : 0.0009249 Eh/α predicted -0.9583672E-05 ( -57.89%) displ. norm : 0.2139439 α lambda -0.1861373E-04 maximum displ.: 0.1441783 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.7117266 -0.168712E+03 0.251E-02 0.46 0.0 T 2 -168.7117140 0.126212E-04 0.279E-02 0.46 1.0 T 3 -168.7117220 -0.803692E-05 0.267E-02 0.46 1.0 T 4 -168.7117215 0.553506E-06 0.158E-02 0.46 1.0 T 5 -168.7117291 -0.760379E-05 0.153E-03 0.46 6.6 T 6 -168.7117291 -0.288462E-07 0.960E-04 0.46 10.6 T 7 -168.7117291 -0.559095E-08 0.446E-04 0.46 22.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8120825 Eh change -0.2007640E-04 Eh gradient norm : 0.0011421 Eh/α predicted -0.9500532E-05 ( -52.68%) displ. norm : 0.1550964 α lambda -0.1238811E-04 maximum displ.: 0.1070224 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.7117280 -0.168712E+03 0.190E-02 0.46 0.0 T 2 -168.7117271 0.921966E-06 0.143E-02 0.46 1.0 T 3 -168.7117228 0.430721E-05 0.216E-02 0.46 1.0 T 4 -168.7117280 -0.524575E-05 0.113E-02 0.46 1.0 T 5 -168.7117285 -0.457096E-06 0.110E-03 0.46 9.3 T 6 -168.7117285 -0.102204E-07 0.763E-04 0.46 13.3 T 7 -168.7117285 -0.101222E-07 0.404E-04 0.46 25.2 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8120959 Eh change -0.1346437E-04 Eh gradient norm : 0.0010333 Eh/α predicted -0.6262118E-05 ( -53.49%) displ. norm : 0.1026393 α lambda -0.8877455E-05 maximum displ.: 0.0714346 α in ANC's #1, #5, #15, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.7119777 -0.168712E+03 0.136E-02 0.46 0.0 T 2 -168.7119765 0.115312E-05 0.157E-02 0.46 1.0 T 3 -168.7119774 -0.893795E-06 0.952E-03 0.46 1.1 T 4 -168.7119771 0.279282E-06 0.102E-02 0.46 1.0 T 5 -168.7119780 -0.866604E-06 0.120E-03 0.46 8.4 T 6 -168.7119780 -0.119070E-07 0.499E-04 0.46 20.4 T 7 -168.7119780 -0.221331E-08 0.258E-04 0.46 39.3 T SCC iter. ... 0 min, 0.088 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121068 Eh change -0.1084444E-04 Eh gradient norm : 0.0007416 Eh/α predicted -0.4462219E-05 ( -58.85%) displ. norm : 0.0991416 α lambda -0.9491659E-05 maximum displ.: 0.0668775 α in ANC's #1, #15, #10, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.7121271 -0.168712E+03 0.151E-02 0.46 0.0 T 2 -168.7121191 0.798598E-05 0.259E-02 0.46 1.0 T 3 -168.7121280 -0.896160E-05 0.945E-03 0.46 1.1 T 4 -168.7121280 0.773112E-07 0.991E-03 0.46 1.0 T 5 -168.7121283 -0.349890E-06 0.182E-03 0.46 5.6 T 6 -168.7121284 -0.867004E-07 0.586E-04 0.46 17.3 T 7 -168.7121284 -0.732501E-08 0.271E-04 0.46 37.5 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121177 Eh change -0.1091855E-04 Eh gradient norm : 0.0006290 Eh/α predicted -0.4768843E-05 ( -56.32%) displ. norm : 0.0909668 α lambda -0.7858858E-05 maximum displ.: 0.0615526 α in ANC's #1, #10, #9, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.7120299 -0.168712E+03 0.137E-02 0.46 0.0 T 2 -168.7120253 0.459010E-05 0.212E-02 0.46 1.0 T 3 -168.7120303 -0.499298E-05 0.918E-03 0.46 1.1 T 4 -168.7120305 -0.221172E-06 0.939E-03 0.46 1.1 T 5 -168.7120307 -0.169396E-06 0.164E-03 0.46 6.2 T 6 -168.7120308 -0.768206E-07 0.611E-04 0.46 16.6 T 7 -168.7120308 -0.754076E-08 0.249E-04 0.46 40.8 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121266 Eh change -0.8883538E-05 Eh gradient norm : 0.0007575 Eh/α predicted -0.3945099E-05 ( -55.59%) displ. norm : 0.0745811 α lambda -0.6309860E-05 maximum displ.: 0.0502939 α in ANC's #1, #9, #10, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.7122494 -0.168712E+03 0.982E-03 0.46 0.0 T 2 -168.7122489 0.542463E-06 0.114E-02 0.46 1.0 T 3 -168.7122494 -0.555730E-06 0.638E-03 0.46 1.6 T 4 -168.7122492 0.190016E-06 0.814E-03 0.46 1.2 T 5 -168.7122497 -0.402756E-06 0.101E-03 0.46 10.1 T 6 -168.7122497 -0.247247E-07 0.406E-04 0.46 25.0 T 7 -168.7122497 -0.193774E-08 0.240E-04 0.46 42.4 T SCC iter. ... 0 min, 0.087 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121341 Eh change -0.7523323E-05 Eh gradient norm : 0.0009815 Eh/α predicted -0.3165306E-05 ( -57.93%) displ. norm : 0.0793444 α lambda -0.7331879E-05 maximum displ.: 0.0532130 α in ANC's #1, #9, #10, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.7120669 -0.168712E+03 0.102E-02 0.46 0.0 T 2 -168.7120662 0.755278E-06 0.132E-02 0.46 1.0 T 3 -168.7120670 -0.869225E-06 0.663E-03 0.46 1.5 T 4 -168.7120668 0.252043E-06 0.710E-03 0.46 1.4 T 5 -168.7120672 -0.445795E-06 0.114E-03 0.46 8.9 T 6 -168.7120673 -0.351292E-07 0.408E-04 0.46 24.9 T 7 -168.7120673 -0.125567E-08 0.225E-04 0.46 45.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121429 Eh change -0.8790237E-05 Eh gradient norm : 0.0006244 Eh/α predicted -0.3679633E-05 ( -58.14%) displ. norm : 0.0937011 α lambda -0.7844076E-05 maximum displ.: 0.0605724 α in ANC's #1, #9, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.7120939 -0.168712E+03 0.121E-02 0.46 0.0 T 2 -168.7120848 0.907329E-05 0.260E-02 0.46 1.0 T 3 -168.7120953 -0.105014E-04 0.579E-03 0.46 1.8 T 4 -168.7120928 0.248931E-05 0.849E-03 0.46 1.2 T 5 -168.7120953 -0.252673E-05 0.135E-03 0.46 7.5 T 6 -168.7120954 -0.338322E-07 0.527E-04 0.46 19.3 T 7 -168.7120954 -0.204548E-08 0.235E-04 0.46 43.2 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121521 Eh change -0.9205152E-05 Eh gradient norm : 0.0005618 Eh/α predicted -0.3940376E-05 ( -57.19%) displ. norm : 0.0907725 α lambda -0.7021895E-05 maximum displ.: 0.0624421 α in ANC's #1, #9, #4, ... * RMSD in coord.: 0.2355236 α energy gain -0.4898876E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0022133136660730E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010081 0.010147 0.010305 0.010549 0.010663 0.010854 0.010975 0.011024 0.011257 0.011439 0.011590 Highest eigenvalues 2.095241 2.131075 2.166587 2.174714 2.186290 2.193313 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.7118480 -0.168712E+03 0.116E-02 0.46 0.0 T 2 -168.7118341 0.139023E-04 0.289E-02 0.46 1.0 T 3 -168.7118498 -0.156988E-04 0.534E-03 0.46 1.9 T 4 -168.7118470 0.277980E-05 0.891E-03 0.46 1.1 T 5 -168.7118501 -0.303198E-05 0.174E-03 0.46 5.8 T 6 -168.7118501 -0.282307E-07 0.479E-04 0.46 21.2 T 7 -168.7118501 -0.134889E-08 0.248E-04 0.46 41.0 T SCC iter. ... 0 min, 0.086 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121602 Eh change -0.8075841E-05 Eh gradient norm : 0.0005627 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0210944 α lambda -0.3278445E-06 maximum displ.: 0.0156293 α in ANC's #1, #14, #10, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.7120288 -0.168712E+03 0.319E-03 0.46 0.0 T 2 -168.7120285 0.327158E-06 0.553E-03 0.46 1.8 T 3 -168.7120289 -0.368835E-06 0.197E-03 0.46 5.1 T 4 -168.7120289 -0.686089E-08 0.178E-03 0.46 5.7 T 5 -168.7120289 -0.122260E-07 0.425E-04 0.46 23.9 T 6 -168.7120289 -0.176482E-08 0.136E-04 0.46 74.4 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.047 sec * total energy : -166.8121639 Eh change -0.3686873E-05 Eh gradient norm : 0.0003200 Eh/α predicted -0.1513426E-05 ( -58.95%) displ. norm : 0.0556645 α lambda -0.5955326E-05 maximum displ.: 0.0375057 α in ANC's #1, #14, #10, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0275163 Eh -17.2667 kcal/mol total RMSD : 0.6906675 a0 0.3655 Å total power (kW/mol): -1.6419094 (step) -9.1877 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 7.863 sec optimizer setup ... 0 min, 0.001 sec ( 0.017%) model hessian ... 0 min, 0.497 sec ( 6.319%) ANC generation ... 0 min, 0.029 sec ( 0.364%) coordinate transformation ... 0 min, 0.003 sec ( 0.040%) single point calculation ... 0 min, 7.279 sec ( 92.576%) optimization log ... 0 min, 0.021 sec ( 0.268%) hessian update ... 0 min, 0.003 sec ( 0.043%) rational function ... 0 min, 0.016 sec ( 0.207%) ================ final structure: ================ 97 xtb: 6.5.1 (b24c23e) N -2.90791999392084 -0.45030944031361 5.12130858666371 Mo -3.81543343409020 1.17789942266735 5.64256315998326 N -4.93185158662185 0.71501497749229 7.12610814123229 C -4.43776026283839 0.21603243593210 8.39312617808998 C -3.01942899633263 -0.28548699573130 8.16989694602083 N -2.33741303042322 0.63612014918596 7.24184511640236 C -1.15619377716275 -0.03289139584450 6.68108403727845 C -1.67156263315380 -1.00528755546422 5.63595946228332 C -1.90640930541826 1.84849461467763 7.95619032329040 C -1.69070416596577 2.91515194858597 6.89687258895787 N -2.83037024757057 2.80864576673509 5.99846860413466 H -0.94171179654889 -1.13086379475025 4.82402592703313 H -1.85652010029680 -2.00466437650330 6.05728606010477 H -0.51953240505408 0.71390015616487 6.20200833713161 H -0.58223563474167 -0.53763468795097 7.46591609981949 H -1.65111578526829 3.90073634084483 7.37223672086255 H -0.74596939775954 2.77753586449722 6.35198754316882 H -2.71411424249260 2.18136883622151 8.61126260539206 H -1.00920901346877 1.65377166790732 8.55396292817320 H -5.06855725471626 -0.60562285232167 8.75833216731693 H -4.46086203403165 1.01670558256783 9.14729421019348 H -3.06504572831901 -1.27713139996053 7.71277358649116 H -2.46752051244877 -0.35456271591895 9.11382206574277 C -1.28004514494229 3.32283495944425 -1.16053172585688 C -1.74208433204871 1.89763221766233 -1.21099553036377 O -1.58512601778988 1.21029691868381 -2.20300682502034 C -2.42167347189348 1.33641816587038 -0.01139406206479 C -3.12340589739271 0.14926578475492 -0.19030311677363 C -3.81372554207170 -0.48989733238464 0.83330878243806 O -4.44997442180639 -1.64211882743869 0.53757350873425 C -3.79807053041763 0.08878089772963 2.11012357661594 C -4.47768380588813 -0.57015220004488 3.32462646249507 O -5.50992528225467 -1.45267606975612 2.94477373951913 C -3.43375988671115 -1.34207830020933 4.12436232935516 C -3.07641524082695 1.26002103020944 2.29905688776353 C -2.39485039900498 1.90485485994959 1.27486158064145 O -1.70558026228843 3.04188039713390 1.52370443890865 C -8.17610566602633 9.28006125927809 3.56673859288998 C -8.50788219560320 7.82184539564493 3.44227166362495 O -9.60414272775797 7.46954130069040 2.99272367851836 C -7.50820596855017 6.83773349287096 3.85165906852899 C -6.23373607715733 7.20263305929658 4.30983140025082 C -5.28906877686745 6.27560317329910 4.69179933167471 O -4.06505407086236 6.65558542520696 5.12473486717429 C -5.59605122198803 4.88541977606681 4.63985055458081 C -4.69706407775923 3.88421877168113 5.09305840876316 O -5.00051016675051 2.63598765019448 5.08780936591164 C -3.32717207238537 4.11130948330229 5.62669525768161 C -6.87500313477913 4.52362010516607 4.17848492795464 C -7.81783121483169 5.45472691356313 3.79158823013942 O -9.01762765798273 5.00658497456438 3.38256907809178 C -11.74843589129858 6.28056341578378 6.53730296593618 C -10.27971903062584 6.56907234769885 6.36623350147529 O -9.88526698051527 7.66860943601544 6.03119902546076 C -9.29445889869391 5.49299265362053 6.67340613110557 C -8.06225946571965 5.93601990125958 7.13752323695180 C -7.02720038426378 5.06867313941601 7.46428612149310 O -5.87553686468415 5.59280189398762 7.89507301834721 C -7.23199948563661 3.67544345171209 7.30916524022303 C -6.11332746386313 2.76559856765928 7.53238251133833 O -5.01451835021725 3.16296704238854 7.91276146163195 C -6.25731763653878 1.27381734778694 7.25056085881880 C -8.47583019294407 3.23322376317357 6.85210347158626 C -9.50196132677834 4.10635954793933 6.52217501374432 O -10.62541837652359 3.53951074749320 6.03841181970914 H -2.07871115013926 3.96976829528886 -0.80804180827929 H -0.95380976544603 3.63064627895106 -2.15107199109299 H -0.44984131507158 3.40878750871045 -0.46301030023657 H -3.13317078479497 -0.29823345442138 -1.17242043809693 H -4.94204554254980 -1.94126459090089 1.32915497905976 H -3.93894501972499 -2.19790188506200 4.59817967804400 H -2.64883878509788 -1.72985643810559 3.46213003762995 H -3.04230148356118 1.70218833741624 3.30722743155810 H -1.76042272625597 3.26520828528799 2.46432569101582 H -8.00574294734148 9.52509155778944 4.61263670372666 H -7.28793115306146 9.52507390746896 2.98918796987444 H -9.01651158478847 9.86460727736928 3.20051624112889 H -5.97976489653534 8.24955654408470 4.37125877239003 H -4.01078205269754 7.62147873494443 5.15411665413156 H -2.70093944429529 4.62188450066056 4.87732376637032 H -3.36658880017106 4.77936448288933 6.49907208600122 H -7.15177234142815 3.48462784252454 4.12828692756496 H -9.53812461874830 5.80453904377616 3.10644353709432 H -12.18379069295289 6.01898128370518 5.57115432767776 H -11.93552603768893 5.49510940708574 7.26429018400348 H -12.24177719061554 7.19770176147801 6.85601891755656 H -7.90134285585314 6.99697705506967 7.25003979406554 H -5.25255589516317 4.84591222776147 8.07022791121866 H -6.83066861719358 1.09658305856186 6.33817295036889 H -6.80859557613706 0.81868989027253 8.08431436707414 H -8.68286537994537 2.18320027131816 6.72923032835833 H -11.24232268679202 4.19989835435749 5.70040379773141 N -4.97306413111079 0.44613924168676 4.22182256646676 N -6.17580680969941 0.92924434193477 3.64265954298345 H -6.33395081589437 -0.93316334109421 2.95808387268937 H -6.70741559276319 1.45719508715996 4.33015745273379 H -5.97762335483073 1.54540304490060 2.84544080341596 Bond Distances (Angstroems) --------------------------- N1-Mo2=1.9355 N1-C8=1.4496 N1-C34=1.4372 Mo2-N1=1.9355 Mo2-N3=1.9135 Mo2-N6=2.2441 Mo2-N11=1.9381 Mo2-O47=1.9591 Mo2-N93=1.9733 N3-Mo2=1.9135 N3-C4=1.4486 N3-C62=1.4438 C4-N3=1.4486 C4-C5=1.5209 C4-H20=1.0984 C4-H21=1.1002 C5-C4=1.5209 C5-N6=1.4751 C5-H22=1.0929 C5-H23=1.0956 N6-Mo2=2.2441 N6-C5=1.4751 N6-C7=1.4688 N6-C9=1.4717 C7-N6=1.4688 C7-C8=1.5177 C7-H14=1.0920 C7-H15=1.0955 C8-N1=1.4496 C8-C7=1.5177 C8-H12=1.0989 C8-H13=1.1002 C9-N6=1.4717 C9-C10=1.5187 C9-H18=1.0919 C9-H19=1.0955 C10-C9=1.5187 C10-N11=1.4551 C10-H16=1.0949 C10-H17=1.0993 N11-Mo2=1.9381 N11-C10=1.4551 N11-C48=1.4429 H12-C8=1.0989 H13-C8=1.1002 H14-C7=1.0920 H15-C7=1.0955 H16-C10=1.0949 H17-C10=1.0993 H18-C9=1.0919 H19-C9=1.0955 H20-C4=1.0984 H21-C4=1.1002 H22-C5=1.0929 H23-C5=1.0956 C24-C25=1.4991 C24-H66=1.0866 C24-H67=1.0874 C24-H68=1.0877 C25-C24=1.4991 C25-O26=1.2170 C25-C27=1.4886 O26-C25=1.2170 C27-C25=1.4886 C27-C28=1.3906 C27-C36=1.4065 C28-C27=1.3906 C28-C29=1.3903 C28-H69=1.0793 C29-C28=1.3903 C29-O30=1.3490 C29-C31=1.4019 O30-C29=1.3490 O30-H70=0.9789 C31-C29=1.4019 C31-C32=1.5398 C31-C35=1.3886 C32-C31=1.5398 C32-O33=1.4102 C32-C34=1.5249 C32-N93=1.4433 O33-C32=1.4102 O33-H95=0.9742 C34-N1=1.4372 C34-C32=1.5249 C34-H71=1.1010 C34-H72=1.0977 C35-C31=1.3886 C35-C36=1.3890 C35-H73=1.1014 C36-C27=1.4065 C36-C35=1.3890 C36-O37=1.3527 O37-C36=1.3527 O37-H74=0.9683 C38-C39=1.5007 C38-H75=1.0876 C38-H76=1.0874 C38-H77=1.0872 C39-C38=1.5007 C39-O40=1.2361 C39-C41=1.4613 O40-C39=1.2361 C41-C39=1.4613 C41-C42=1.4026 C41-C50=1.4185 C42-C41=1.4026 C42-C43=1.3776 C42-H78=1.0790 C43-C42=1.3776 C43-O44=1.3528 C43-C45=1.4246 O44-C43=1.3528 O44-H79=0.9679 C45-C43=1.4246 C45-C46=1.4199 C45-C49=1.4069 C46-C45=1.4199 C46-O47=1.2846 C46-C48=1.4876 O47-Mo2=1.9591 O47-C46=1.2846 C48-N11=1.4429 C48-C46=1.4876 C48-H80=1.1020 C48-H81=1.0995 C49-C45=1.4069 C49-C50=1.3804 C49-H82=1.0764 C50-C41=1.4185 C50-C49=1.3804 C50-O51=1.3445 O51-C50=1.3445 O51-H83=0.9919 C52-C53=1.5065 C52-H84=1.0915 C52-H85=1.0865 C52-H86=1.0891 C53-C52=1.5065 C53-O54=1.2152 C53-C55=1.4910 O54-C53=1.2152 C55-C53=1.4910 C55-C56=1.3892 C55-C64=1.4102 C56-C55=1.3892 C56-C57=1.3894 C56-H87=1.0790 C57-C56=1.3894 C57-O58=1.3366 C57-C59=1.4167 O58-C57=1.3366 O58-H88=0.9882 C59-C57=1.4167 C59-C60=1.4591 C59-C63=1.3970 C60-C59=1.4591 C60-O61=1.2288 C60-C62=1.5250 O61-C60=1.2288 C62-N3=1.4438 C62-C60=1.5250 C62-H89=1.0921 C62-H90=1.0983 C63-C59=1.3970 C63-C64=1.3871 C63-H91=1.0773 C64-C55=1.4102 C64-C63=1.3871 C64-O65=1.3481 O65-C64=1.3481 O65-H92=0.9648 H66-C24=1.0866 H67-C24=1.0874 H68-C24=1.0877 H69-C28=1.0793 H70-O30=0.9789 H71-C34=1.1010 H72-C34=1.0977 H73-C35=1.1014 H74-O37=0.9683 H75-C38=1.0876 H76-C38=1.0874 H77-C38=1.0872 H78-C42=1.0790 H79-O44=0.9679 H80-C48=1.1020 H81-C48=1.0995 H82-C49=1.0764 H83-O51=0.9919 H84-C52=1.0915 H85-C52=1.0865 H86-C52=1.0891 H87-C56=1.0790 H88-O58=0.9882 H89-C62=1.0921 H90-C62=1.0983 H91-C63=1.0773 H92-O65=0.9648 N93-Mo2=1.9733 N93-C32=1.4433 N93-N94=1.4197 N94-N93=1.4197 N94-H96=1.0169 N94-H97=1.0269 H95-O33=0.9742 H96-N94=1.0169 H97-N94=1.0269 C H Rav=1.0918 sigma=0.0075 Rmin=1.0764 Rmax=1.1020 33 C C Rav=1.4433 sigma=0.0543 Rmin=1.3776 Rmax=1.5398 33 N H Rav=1.0219 sigma=0.0050 Rmin=1.0169 Rmax=1.0269 2 N C Rav=1.4536 sigma=0.0128 Rmin=1.4372 Rmax=1.4751 10 N N Rav=1.4197 sigma=0.0000 Rmin=1.4197 Rmax=1.4197 1 O H Rav=0.9763 sigma=0.0097 Rmin=0.9648 Rmax=0.9919 7 O C Rav=1.3063 sigma=0.0637 Rmin=1.2152 Rmax=1.4102 12 Mo N Rav=2.0009 sigma=0.1231 Rmin=1.9135 Rmax=2.2441 5 Mo O Rav=1.9591 sigma=0.0000 Rmin=1.9591 Rmax=1.9591 1 selected bond angles (degree) -------------------- C8-N1-Mo2=128.78 C34-N1-Mo2=122.49 C34-N1-C8=108.71 N3-Mo2-N1=106.19 N6-Mo2-N1= 71.34 N6-Mo2-N3= 76.90 N11-Mo2-N1=121.26 N11-Mo2-N3=110.96 N11-Mo2-N6= 74.78 O47-Mo2-N1=146.45 O47-Mo2-N3= 92.67 O47-Mo2-N6=141.25 O47-Mo2-N11= 74.53 N93-Mo2-N1= 76.66 N93-Mo2-N3= 97.25 N93-Mo2-N6=144.09 N93-Mo2-N11=137.93 N93-Mo2-O47= 73.58 C4-N3-Mo2=124.22 C62-N3-Mo2=120.59 C62-N3-C4=111.78 C5-C4-N3=107.66 H20-C4-N3=110.65 H20-C4-C5=109.74 H21-C4-N3=109.98 H21-C4-C5=111.11 H21-C4-H20=107.72 N6-C5-C4=108.51 H22-C5-C4=108.76 H22-C5-N6=108.85 H23-C5-C4=111.35 H23-C5-N6=110.40 H23-C5-H22=108.92 C5-N6-Mo2=107.14 C7-N6-Mo2=111.57 C7-N6-C5=109.11 C9-N6-Mo2=109.87 C9-N6-C5=110.16 C9-N6-C7=108.97 C8-C7-N6=106.36 H14-C7-N6=108.96 H14-C7-C8=109.51 H15-C7-N6=110.96 H15-C7-C8=112.09 H15-C7-H14=108.90 C7-C8-N1=106.79 H12-C8-N1=110.36 H12-C8-C7=110.88 H13-C8-N1=109.90 H13-C8-C7=112.05 H13-C8-H12=106.90 C10-C9-N6=106.36 H18-C9-N6=109.01 H18-C9-C10=108.02 H19-C9-N6=110.99 H19-C9-C10=112.90 H19-C9-H18=109.43 N11-C10-C9=105.55 H16-C10-C9=109.54 H16-C10-N11=111.24 H17-C10-C9=112.33 H17-C10-N11=110.97 H17-C10-H16=107.27 selected dihedral angles (degree) --------------------------------- N3-Mo2-N1-C8=273.44 N3-Mo2-N1-C34= 91.73 N6-Mo2-N1-C8=343.12 N6-Mo2-N1-C34=161.41 N11-Mo2-N1-C8= 41.18 N11-Mo2-N1-C34=219.46 O47-Mo2-N1-C8=151.71 O47-Mo2-N1-C34=330.00 N93-Mo2-N1-C8=179.64 N93-Mo2-N1-C34=357.93 C4-N3-Mo2-N1= 62.15 C4-N3-Mo2-N6=356.33 C4-N3-Mo2-N11=288.53 C4-N3-Mo2-O47=214.08 C4-N3-Mo2-N93=140.30 C62-N3-Mo2-N1=219.56 C62-N3-Mo2-N6=153.75 C62-N3-Mo2-N11= 85.94 C62-N3-Mo2-O47= 11.49 C62-N3-Mo2-N93=297.72 C5-C4-N3-Mo2=341.86 C5-C4-N3-C62=182.71 H20-C4-N3-Mo2=221.94 H20-C4-N3-C62= 62.80 H21-C4-N3-Mo2=103.05 H21-C4-N3-C62=303.91 N6-C5-C4-N3= 38.81 N6-C5-C4-H20=159.30 N6-C5-C4-H21=278.32 H22-C5-C4-N3=280.54 H22-C5-C4-H20= 41.03 H22-C5-C4-H21=160.06 H23-C5-C4-N3=160.51 H23-C5-C4-H20=281.00 H23-C5-C4-H21= 40.03 C5-N6-Mo2-N1=272.85 C5-N6-Mo2-N3= 25.24 C5-N6-Mo2-N11=141.59 C5-N6-Mo2-O47=102.91 C5-N6-Mo2-N93=301.00 C7-N6-Mo2-N1= 32.22 C7-N6-Mo2-N3=144.60 C7-N6-Mo2-N11=260.95 C7-N6-Mo2-O47=222.28 C7-N6-Mo2-N93= 60.36 C9-N6-Mo2-N1=153.18 C9-N6-Mo2-N3=265.56 C9-N6-Mo2-N11= 21.92 C9-N6-Mo2-O47=343.24 C9-N6-Mo2-N93=181.33 Mo2-N6-C5-C4=318.90 Mo2-N6-C5-H22= 77.11 Mo2-N6-C5-H23=196.61 C7-N6-C5-C4=197.97 C7-N6-C5-H22=316.18 C7-N6-C5-H23= 75.68 C9-N6-C5-C4= 78.38 C9-N6-C5-H22=196.60 C9-N6-C5-H23=316.10 C8-C7-N6-Mo2=318.01 C8-C7-N6-C5= 76.20 C8-C7-N6-C9=196.52 H14-C7-N6-Mo2= 75.97 H14-C7-N6-C5=194.16 H14-C7-N6-C9=314.49 H15-C7-N6-Mo2=195.86 H15-C7-N6-C5=314.05 H15-C7-N6-C9= 74.37 C7-C8-N1-Mo2=358.48 C7-C8-N1-C34=180.00 H12-C8-N1-Mo2=237.88 H12-C8-N1-C34= 59.40 H13-C8-N1-Mo2=120.22 H13-C8-N1-C34=301.75 N1-C8-C7-N6= 28.66 N1-C8-C7-H14=271.07 N1-C8-C7-H15=150.09 H12-C8-C7-N6=148.93 H12-C8-C7-H14= 31.33 H12-C8-C7-H15=270.35 H13-C8-C7-N6=268.28 H13-C8-C7-H14=150.69 H13-C8-C7-H15= 29.71 C10-C9-N6-Mo2=317.83 C10-C9-N6-C5=200.02 C10-C9-N6-C7= 80.35 H18-C9-N6-Mo2= 74.08 H18-C9-N6-C5=316.26 H18-C9-N6-C7=196.59 H19-C9-N6-Mo2=194.67 H19-C9-N6-C5= 76.86 H19-C9-N6-C7=317.19 N11-C10-C9-N6= 44.01 N11-C10-C9-H18=287.11 N11-C10-C9-H19=165.97 H16-C10-C9-N6=163.86 H16-C10-C9-H18= 46.96 H16-C10-C9-H19=285.82 H17-C10-C9-N6=282.96 H17-C10-C9-H18=166.06 H17-C10-C9-H19= 44.92 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 268 : : # atomic orbitals 267 : : # shells 153 : : # electrons 293 : : 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 -168.7120289 -0.168712E+03 0.603E-05 0.46 0.0 T 2 -168.7120289 0.191193E-09 0.111E-04 0.46 91.8 T 3 -168.7120289 -0.276145E-09 0.432E-05 0.46 234.8 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7698795 -20.9495 ... ... ... ... 141 2.0000 -0.4082262 -11.1084 142 2.0000 -0.4058755 -11.0444 143 2.0000 -0.4044820 -11.0065 144 2.0000 -0.4001477 -10.8886 145 2.0000 -0.3898633 -10.6087 146 2.0000 -0.3850598 -10.4780 147 0.9999 -0.3474816 -9.4555 (HOMO) 148 0.0001 -0.3307384 -8.9999 (LUMO) 149 0.0000 -0.3247791 -8.8377 150 -0.2962092 -8.0603 151 -0.2839592 -7.7269 152 -0.2814531 -7.6587 ... ... ... 267 1.9800812 53.8808 ------------------------------------------------------------- HL-Gap 0.0167432 Eh 0.4556 eV Fermi-level -0.3526893 Eh -9.5972 eV SCC (total) 0 d, 0 h, 0 min, 0.117 sec SCC setup ... 0 min, 0.006 sec ( 5.460%) Dispersion ... 0 min, 0.003 sec ( 2.438%) classical contributions ... 0 min, 0.000 sec ( 0.189%) integral evaluation ... 0 min, 0.012 sec ( 9.974%) iterations ... 0 min, 0.047 sec ( 40.259%) molecular gradient ... 0 min, 0.047 sec ( 40.410%) printout ... 0 min, 0.001 sec ( 1.230%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -166.812163859127 Eh :: :: total w/o Gsasa/hb -166.773977338751 Eh :: :: gradient norm 0.000320094896 Eh/a0 :: :: HOMO-LUMO gap 0.455605377882 eV :: ::.................................................:: :: SCC energy -168.712028881300 Eh :: :: -> isotropic ES 0.409130567637 Eh :: :: -> anisotropic ES -0.009680212510 Eh :: :: -> anisotropic XC 0.043483482108 Eh :: :: -> dispersion -0.150977528403 Eh :: :: -> Gsolv -0.111836630304 Eh :: :: -> Gelec -0.073650109927 Eh :: :: -> Gsasa -0.042710400248 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.892630377234 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000016 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00032 estimated CPU time 59.50 min estimated wall time 4.96 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.07 9.93 11.46 20.28 24.86 26.55 eigval : 34.63 39.27 46.48 49.58 50.76 60.42 eigval : 65.16 74.51 75.77 76.31 97.23 101.07 eigval : 113.72 122.49 137.66 147.19 149.45 151.28 eigval : 157.50 159.94 163.35 172.26 175.77 182.62 eigval : 184.27 189.22 191.73 205.81 214.78 224.19 eigval : 227.91 231.57 233.55 237.48 242.85 246.87 eigval : 256.89 269.97 290.39 291.29 295.30 302.72 eigval : 317.78 321.92 324.08 333.30 339.30 342.72 eigval : 348.47 352.26 359.37 367.09 369.56 374.93 eigval : 377.90 381.95 386.69 391.06 392.78 396.52 eigval : 398.21 405.84 407.78 408.50 421.89 428.08 eigval : 438.68 450.08 456.16 458.31 459.69 461.85 eigval : 465.87 470.31 471.37 480.35 486.14 493.45 eigval : 495.88 503.48 514.14 534.39 536.60 544.52 eigval : 547.86 559.26 574.38 582.85 592.61 597.10 eigval : 613.48 617.68 622.12 624.93 638.27 641.50 eigval : 648.72 658.45 661.02 670.54 677.28 685.71 eigval : 696.51 698.17 707.21 713.25 716.60 734.96 eigval : 770.76 773.34 781.73 801.58 811.36 819.66 eigval : 828.38 840.83 841.96 854.41 857.28 870.13 eigval : 877.21 878.02 884.38 903.02 919.21 923.83 eigval : 955.35 959.74 965.81 975.02 976.95 977.69 eigval : 982.64 988.01 995.77 1001.28 1006.02 1010.85 eigval : 1013.50 1036.05 1041.06 1049.47 1052.81 1060.82 eigval : 1069.30 1073.25 1085.15 1087.12 1087.83 1097.99 eigval : 1101.43 1111.82 1116.38 1120.78 1121.80 1126.14 eigval : 1130.22 1133.77 1135.08 1138.90 1153.13 1157.19 eigval : 1166.77 1169.21 1175.21 1178.44 1181.83 1182.88 eigval : 1190.00 1198.96 1200.98 1204.71 1209.68 1212.95 eigval : 1214.71 1220.33 1225.74 1226.64 1229.54 1233.01 eigval : 1237.78 1244.18 1250.31 1252.64 1262.24 1269.58 eigval : 1273.10 1282.34 1302.22 1317.46 1318.23 1319.60 eigval : 1324.14 1327.91 1329.72 1334.29 1335.52 1346.54 eigval : 1347.84 1350.44 1357.12 1360.57 1361.73 1363.45 eigval : 1372.15 1404.62 1408.12 1411.28 1425.11 1426.01 eigval : 1438.95 1439.68 1442.02 1443.17 1443.24 1447.93 eigval : 1448.77 1453.26 1454.45 1455.06 1455.35 1465.25 eigval : 1473.40 1476.05 1482.57 1485.24 1504.86 1514.93 eigval : 1526.26 1544.67 1573.54 1600.25 1601.72 1603.12 eigval : 1632.01 1684.21 1687.41 2799.34 2831.96 2857.04 eigval : 2857.38 2862.95 2871.59 2882.63 2893.21 2895.71 eigval : 2898.85 2901.59 2932.97 2935.31 2938.28 2942.50 eigval : 2954.74 2963.83 2974.85 2979.41 2982.09 2991.06 eigval : 3026.11 3030.14 3030.44 3034.01 3041.29 3043.02 eigval : 3047.31 3050.88 3053.18 3100.26 3106.93 3110.11 eigval : 3125.22 3132.31 3199.43 3243.46 3339.35 3358.15 eigval : 3454.32 3470.81 3508.26 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7698796 -20.9495 ... ... ... ... 135 2.0000 -0.4399403 -11.9714 136 2.0000 -0.4329179 -11.7803 137 2.0000 -0.4243658 -11.5476 138 2.0000 -0.4216704 -11.4742 139 2.0000 -0.4126359 -11.2284 140 2.0000 -0.4111819 -11.1888 141 2.0000 -0.4082261 -11.1084 142 2.0000 -0.4058756 -11.0444 143 2.0000 -0.4044820 -11.0065 144 2.0000 -0.4001478 -10.8886 145 2.0000 -0.3898634 -10.6087 146 2.0000 -0.3850598 -10.4780 147 0.9999 -0.3474817 -9.4555 (HOMO) 148 0.0001 -0.3307385 -8.9999 (LUMO) 149 0.0000 -0.3247792 -8.8377 150 -0.2962092 -8.0603 151 -0.2839593 -7.7269 152 -0.2814532 -7.6587 153 -0.2672474 -7.2722 154 -0.2482902 -6.7563 155 -0.2462871 -6.7018 156 -0.2401026 -6.5335 157 -0.2228818 -6.0649 158 -0.2183421 -5.9414 ... ... ... 267 1.9800812 53.8808 ------------------------------------------------------------- HL-Gap 0.0167432 Eh 0.4556 eV Fermi-level -0.3526894 Eh -9.5972 eV # Z covCN q C6AA α(0) 1 7 N 2.687 -0.258 26.698 7.674 2 42 Mo 5.940 0.611 357.094 38.866 3 7 N 2.682 -0.213 25.644 7.521 4 6 C 3.840 -0.000 20.556 6.450 5 6 C 3.829 -0.025 21.004 6.521 6 7 N 3.531 -0.107 23.329 7.174 7 6 C 3.807 -0.022 20.969 6.519 8 6 C 3.817 0.005 20.477 6.440 9 6 C 3.814 -0.024 20.992 6.521 10 6 C 3.822 -0.001 20.587 6.457 11 7 N 2.694 -0.237 26.191 7.601 12 1 H 0.923 0.074 2.040 2.234 13 1 H 0.923 0.073 2.056 2.242 14 1 H 0.924 0.097 1.814 2.106 15 1 H 0.924 0.092 1.858 2.131 16 1 H 0.924 0.078 2.003 2.214 17 1 H 0.923 0.066 2.129 2.282 18 1 H 0.924 0.109 1.707 2.043 19 1 H 0.924 0.086 1.919 2.166 20 1 H 0.923 0.076 2.020 2.223 21 1 H 0.923 0.078 2.001 2.212 22 1 H 0.924 0.097 1.809 2.103 23 1 H 0.924 0.094 1.839 2.121 24 6 C 3.754 -0.142 23.305 6.884 25 6 C 2.820 0.244 22.920 7.844 26 8 O 0.858 -0.414 21.959 6.283 27 6 C 2.966 -0.035 28.880 8.815 28 6 C 2.930 -0.047 29.163 8.856 29 6 C 2.841 0.144 24.859 8.171 30 8 O 1.659 -0.410 21.039 6.192 31 6 C 2.968 -0.052 29.277 8.875 32 6 C 3.836 0.206 17.338 5.924 33 8 O 1.655 -0.456 21.968 6.327 34 6 C 3.875 0.004 20.462 6.432 35 6 C 2.921 -0.070 29.757 8.946 36 6 C 2.841 0.142 24.901 8.178 37 8 O 1.659 -0.378 20.421 6.100 38 6 C 3.754 -0.137 23.200 6.868 39 6 C 2.819 0.238 23.033 7.864 40 8 O 0.858 -0.452 22.751 6.395 41 6 C 2.965 -0.050 29.244 8.870 42 6 C 2.916 -0.072 29.796 8.951 43 6 C 2.841 0.139 24.965 8.188 44 8 O 1.659 -0.376 20.382 6.095 45 6 C 2.963 -0.023 28.578 8.768 46 6 C 2.991 0.192 23.902 8.020 47 8 O 1.655 -0.407 20.982 6.184 48 6 C 3.847 -0.003 20.603 6.456 49 6 C 2.922 -0.067 29.673 8.933 50 6 C 2.841 0.151 24.724 8.149 51 8 O 1.657 -0.416 21.167 6.211 52 6 C 3.752 -0.146 23.387 6.896 53 6 C 2.821 0.242 22.951 7.850 54 8 O 0.858 -0.400 21.690 6.244 55 6 C 2.965 -0.040 28.981 8.830 56 6 C 2.927 -0.049 29.219 8.865 57 6 C 2.843 0.157 24.599 8.128 58 8 O 1.658 -0.389 20.645 6.134 59 6 C 2.965 -0.049 29.209 8.865 60 6 C 2.827 0.231 23.155 7.885 61 8 O 0.859 -0.375 21.184 6.171 62 6 C 3.878 -0.010 20.710 6.470 63 6 C 2.920 -0.058 29.445 8.898 64 6 C 2.839 0.151 24.728 8.149 65 8 O 1.661 -0.379 20.449 6.105 66 1 H 0.925 0.083 1.945 2.181 67 1 H 0.925 0.064 2.149 2.293 68 1 H 0.925 0.097 1.810 2.104 69 1 H 0.926 0.078 2.003 2.213 70 1 H 0.803 0.343 0.606 1.223 71 1 H 0.923 0.084 1.942 2.179 72 1 H 0.924 0.058 2.226 2.333 73 1 H 0.936 0.080 1.980 2.200 74 1 H 0.805 0.328 0.642 1.258 75 1 H 0.925 0.085 1.924 2.169 76 1 H 0.925 0.078 2.002 2.212 77 1 H 0.925 0.065 2.145 2.290 78 1 H 0.926 0.073 2.054 2.241 79 1 H 0.805 0.333 0.631 1.248 80 1 H 0.923 0.097 1.810 2.104 81 1 H 0.923 0.110 1.699 2.038 82 1 H 0.926 0.068 2.105 2.269 83 1 H 0.801 0.343 0.606 1.223 84 1 H 0.924 0.087 1.909 2.161 85 1 H 0.925 0.080 1.979 2.200 86 1 H 0.925 0.082 1.963 2.191 87 1 H 0.926 0.076 2.017 2.221 88 1 H 0.802 0.359 0.568 1.184 89 1 H 0.924 0.087 1.913 2.163 90 1 H 0.923 0.092 1.855 2.130 91 1 H 0.926 0.083 1.952 2.185 92 1 H 0.805 0.330 0.636 1.253 93 7 N 2.753 -0.254 26.599 7.660 94 7 N 2.742 -0.223 25.876 7.555 95 1 H 0.804 0.329 0.639 1.256 96 1 H 0.860 0.170 1.271 1.766 97 1 H 0.859 0.150 1.399 1.853 Mol. C6AA /au·bohr⁶ : 112754.063589 Mol. C8AA /au·bohr⁸ : 3005207.249165 Mol. α(0) /au : 522.645614 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 3.298 -- 2 Mo 1.071 34 C 1.015 8 C 0.999 2 42 Mo 6.807 -- 3 N 1.140 11 N 1.103 1 N 1.071 93 N 0.935 47 O 0.672 6 N 0.497 46 C 0.109 3 7 N 3.394 -- 2 Mo 1.140 62 C 1.007 4 C 0.993 4 6 C 3.974 -- 3 N 0.993 5 C 0.992 20 H 0.953 21 H 0.944 5 6 C 3.958 -- 4 C 0.992 23 H 0.960 6 N 0.960 22 H 0.945 6 7 N 3.527 -- 7 C 0.967 9 C 0.960 5 C 0.960 2 Mo 0.497 7 6 C 3.959 -- 8 C 0.993 6 N 0.967 15 H 0.960 14 H 0.946 8 6 C 3.974 -- 1 N 0.999 7 C 0.993 12 H 0.949 13 H 0.945 9 6 C 3.953 -- 10 C 0.995 19 H 0.960 6 N 0.960 18 H 0.946 10 6 C 3.977 -- 9 C 0.995 11 N 0.993 16 H 0.958 17 H 0.943 11 7 N 3.389 -- 2 Mo 1.103 48 C 1.015 10 C 0.993 12 1 H 0.988 -- 8 C 0.949 13 1 H 0.987 -- 8 C 0.945 14 1 H 0.990 -- 7 C 0.946 15 1 H 0.990 -- 7 C 0.960 16 1 H 0.992 -- 10 C 0.958 17 1 H 0.994 -- 10 C 0.943 18 1 H 0.988 -- 9 C 0.946 19 1 H 0.991 -- 9 C 0.960 20 1 H 0.993 -- 4 C 0.953 21 1 H 0.993 -- 4 C 0.944 22 1 H 0.990 -- 5 C 0.945 23 1 H 0.990 -- 5 C 0.960 24 6 C 3.992 -- 25 C 1.021 67 H 0.982 66 H 0.959 68 H 0.944 25 6 C 3.916 -- 26 O 1.786 27 C 1.028 24 C 1.021 26 8 O 2.028 -- 25 C 1.786 27 6 C 3.979 -- 28 C 1.405 36 C 1.295 25 C 1.028 28 6 C 3.984 -- 27 C 1.405 29 C 1.365 69 H 0.960 29 6 C 3.947 -- 28 C 1.365 31 C 1.323 30 O 1.108 30 8 O 2.122 -- 29 C 1.108 70 H 0.819 31 6 C 3.973 -- 35 C 1.412 29 C 1.323 32 C 0.934 32 6 C 3.949 -- 93 N 0.986 33 O 0.976 34 C 0.944 31 C 0.934 33 8 O 1.999 -- 32 C 0.976 95 H 0.844 34 6 C 3.977 -- 1 N 1.015 72 H 0.956 32 C 0.944 71 H 0.935 35 6 C 3.976 -- 31 C 1.412 36 C 1.379 73 H 0.857 36 6 C 3.947 -- 35 C 1.379 27 C 1.295 37 O 1.096 37 8 O 2.138 -- 36 C 1.096 74 H 0.865 38 6 C 3.991 -- 39 C 1.020 77 H 0.983 76 H 0.957 75 H 0.954 39 6 C 3.878 -- 40 O 1.670 41 C 1.103 38 C 1.020 40 8 O 1.993 -- 39 C 1.670 41 6 C 3.900 -- 42 C 1.332 50 C 1.248 39 C 1.103 42 6 C 3.957 -- 43 C 1.444 41 C 1.332 78 H 0.956 43 6 C 3.896 -- 42 C 1.444 45 C 1.209 44 O 1.100 44 8 O 2.130 -- 43 C 1.100 79 H 0.866 45 6 C 3.969 -- 49 C 1.300 46 C 1.220 43 C 1.209 46 6 C 3.757 -- 47 O 1.296 45 C 1.220 48 C 0.998 2 Mo 0.109 47 8 O 2.238 -- 46 C 1.296 2 Mo 0.672 48 6 C 3.975 -- 11 N 1.015 46 C 0.998 80 H 0.910 81 H 0.910 49 6 C 3.916 -- 50 C 1.413 45 C 1.300 82 H 0.953 50 6 C 3.941 -- 49 C 1.413 41 C 1.248 51 O 1.128 51 8 O 2.132 -- 50 C 1.128 83 H 0.789 52 6 C 3.990 -- 53 C 1.011 85 H 0.973 86 H 0.967 84 H 0.939 53 6 C 3.916 -- 54 O 1.801 55 C 1.022 52 C 1.011 54 8 O 2.037 -- 53 C 1.801 55 6 C 3.984 -- 56 C 1.412 64 C 1.278 53 C 1.022 56 6 C 3.986 -- 55 C 1.412 57 C 1.356 87 H 0.961 63 C 0.107 57 6 C 3.952 -- 56 C 1.356 59 C 1.262 58 O 1.152 58 8 O 2.163 -- 57 C 1.152 88 H 0.787 59 6 C 3.981 -- 63 C 1.356 57 C 1.262 60 C 1.100 60 6 C 3.922 -- 61 O 1.692 59 C 1.100 62 C 0.961 61 8 O 2.114 -- 60 C 1.692 62 6 C 3.983 -- 3 N 1.007 60 C 0.961 90 H 0.929 89 H 0.918 63 6 C 3.985 -- 64 C 1.398 59 C 1.356 91 H 0.958 56 C 0.107 64 6 C 3.948 -- 63 C 1.398 55 C 1.278 65 O 1.109 65 8 O 2.148 -- 64 C 1.109 92 H 0.856 66 1 H 0.993 -- 24 C 0.959 67 1 H 0.995 -- 24 C 0.982 68 1 H 0.990 -- 24 C 0.944 69 1 H 0.993 -- 28 C 0.960 70 1 H 0.882 -- 30 O 0.819 71 1 H 0.982 -- 34 C 0.935 72 1 H 0.994 -- 34 C 0.956 73 1 H 0.993 -- 35 C 0.857 74 1 H 0.892 -- 37 O 0.865 75 1 H 0.990 -- 38 C 0.954 76 1 H 0.992 -- 38 C 0.957 77 1 H 0.995 -- 38 C 0.983 78 1 H 0.994 -- 42 C 0.956 79 1 H 0.889 -- 44 O 0.866 80 1 H 0.980 -- 48 C 0.910 81 1 H 0.977 -- 48 C 0.910 82 1 H 0.994 -- 49 C 0.953 83 1 H 0.882 -- 51 O 0.789 84 1 H 0.992 -- 52 C 0.939 85 1 H 0.994 -- 52 C 0.973 86 1 H 0.993 -- 52 C 0.967 87 1 H 0.993 -- 56 C 0.961 88 1 H 0.871 -- 58 O 0.787 89 1 H 0.992 -- 62 C 0.918 90 1 H 0.989 -- 62 C 0.929 91 1 H 0.993 -- 63 C 0.958 92 1 H 0.890 -- 65 O 0.856 93 7 N 3.193 -- 94 N 1.019 32 C 0.986 2 Mo 0.935 94 7 N 3.087 -- 93 N 1.019 97 H 0.939 96 H 0.923 95 1 H 0.891 -- 33 O 0.844 96 1 H 0.969 -- 94 N 0.923 97 1 H 0.971 -- 94 N 0.939 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -5.778 3.544 15.882 full: -6.244 4.448 16.043 45.195 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -56.431 -16.833 -88.517 -147.260 56.763 144.949 q+dip: -51.042 -39.293 -79.914 -156.551 63.735 130.956 full: -49.946 -40.370 -83.774 -156.649 63.927 133.721 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 846.7128707 center of mass at/Å : -5.1614789 2.8155184 4.7189651 moments of inertia/u·Å² : 0.7224024E+04 0.1307999E+05 0.1595052E+05 rotational constants/cm⁻¹ : 0.2333552E-02 0.1288811E-02 0.1056871E-02 * 93 selected distances # Z # Z value/Å 1 7 N 2 42 Mo 1.9355495 2 42 Mo 3 7 N 1.9135198 3 7 N 4 6 C 1.4486010 4 6 C 5 6 C 1.5208606 5 6 C 6 7 N 1.4750546 6 7 N 7 6 C 1.4687780 1 7 N 8 6 C 1.4496366 7 6 C 8 6 C 1.5177105 6 7 N 9 6 C 1.4717016 9 6 C 10 6 C 1.5186972 2 42 Mo 11 7 N 1.9381312 10 6 C 11 7 N 1.4550988 8 6 C 12 1 H 1.0989486 8 6 C 13 1 H 1.1002180 7 6 C 14 1 H 1.0920390 7 6 C 15 1 H 1.0955160 10 6 C 16 1 H 1.0949498 10 6 C 17 1 H 1.0992552 9 6 C 18 1 H 1.0919306 9 6 C 19 1 H 1.0955445 4 6 C 20 1 H 1.0983615 4 6 C 21 1 H 1.1001731 5 6 C 22 1 H 1.0928868 5 6 C 23 1 H 1.0956137 25 6 C 26 8 O 1.2170261 27 6 C 28 6 C 1.3905999 28 6 C 29 6 C 1.3902706 29 6 C 30 8 O 1.3490318 29 6 C 31 6 C 1.4019165 32 6 C 33 8 O 1.4101983 1 7 N 34 6 C 1.4372409 32 6 C 34 6 C 1.5248688 31 6 C 35 6 C 1.3886274 27 6 C 36 6 C 1.4065183 35 6 C 36 6 C 1.3889988 36 6 C 37 8 O 1.3527171 39 6 C 40 8 O 1.2361226 41 6 C 42 6 C 1.4026216 42 6 C 43 6 C 1.3775633 43 6 C 44 8 O 1.3527868 43 6 C 45 6 C 1.4246218 45 6 C 46 6 C 1.4198518 2 42 Mo 47 8 O 1.9591275 46 6 C 47 8 O 1.2845966 11 7 N 48 6 C 1.4429001 46 6 C 48 6 C 1.4875964 45 6 C 49 6 C 1.4069384 41 6 C 50 6 C 1.4185147 49 6 C 50 6 C 1.3804253 50 6 C 51 8 O 1.3444849 53 6 C 54 8 O 1.2152459 55 6 C 56 6 C 1.3892421 56 6 C 57 6 C 1.3893927 57 6 C 58 8 O 1.3366441 57 6 C 59 6 C 1.4167196 60 6 C 61 8 O 1.2288090 3 7 N 62 6 C 1.4438176 59 6 C 63 6 C 1.3969892 55 6 C 64 6 C 1.4102056 63 6 C 64 6 C 1.3871425 64 6 C 65 8 O 1.3481471 24 6 C 66 1 H 1.0865724 24 6 C 67 1 H 1.0873581 24 6 C 68 1 H 1.0877328 28 6 C 69 1 H 1.0793079 30 8 O 70 1 H 0.9788890 34 6 C 71 1 H 1.1009764 34 6 C 72 1 H 1.0977362 35 6 C 73 1 H 1.1014008 37 8 O 74 1 H 0.9683241 38 6 C 75 1 H 1.0876426 38 6 C 76 1 H 1.0874052 38 6 C 77 1 H 1.0872420 42 6 C 78 1 H 1.0790383 44 8 O 79 1 H 0.9678630 48 6 C 80 1 H 1.1020036 48 6 C 81 1 H 1.0994966 49 6 C 82 1 H 1.0763950 51 8 O 83 1 H 0.9919139 52 6 C 84 1 H 1.0915138 52 6 C 85 1 H 1.0864858 52 6 C 86 1 H 1.0890861 56 6 C 87 1 H 1.0789738 58 8 O 88 1 H 0.9882454 62 6 C 89 1 H 1.0920601 62 6 C 90 1 H 1.0982684 63 6 C 91 1 H 1.0772701 65 8 O 92 1 H 0.9648483 (min) 2 42 Mo 93 7 N 1.9733440 (max) 32 6 C 93 7 N 1.4433334 33 8 O 95 1 H 0.9742119 94 7 N 96 1 H 1.0168547 94 7 N 97 1 H 1.0268818 * 8 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 33 1.0918001 1.1020036 1.0763950 6 C 6 C 24 1.4232039 1.5248688 1.3775633 1 H 7 N 2 1.0218682 1.0268818 1.0168547 6 C 7 N 10 1.4536162 1.4750546 1.4372409 1 H 8 O 7 0.9763279 0.9919139 0.9648483 6 C 8 O 12 1.3063175 1.4101983 1.2152459 7 N 42 Mo 4 1.9401361 1.9733440 1.9135198 8 O 42 Mo 1 1.9591275 1.9591275 1.9591275 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 8.07 9.93 11.46 20.28 24.86 26.55 eigval : 34.63 39.27 46.48 49.58 50.76 60.42 eigval : 65.16 74.51 75.77 76.31 97.23 101.07 eigval : 113.72 122.49 137.66 147.19 149.45 151.28 eigval : 157.50 159.94 163.35 172.26 175.77 182.62 eigval : 184.27 189.22 191.73 205.81 214.78 224.19 eigval : 227.91 231.57 233.55 237.48 242.85 246.87 eigval : 256.89 269.97 290.39 291.29 295.30 302.72 eigval : 317.78 321.92 324.08 333.30 339.30 342.72 eigval : 348.47 352.26 359.37 367.09 369.56 374.93 eigval : 377.90 381.95 386.69 391.06 392.78 396.52 eigval : 398.21 405.84 407.78 408.50 421.89 428.08 eigval : 438.68 450.08 456.16 458.31 459.69 461.85 eigval : 465.87 470.31 471.37 480.35 486.14 493.45 eigval : 495.88 503.48 514.14 534.39 536.60 544.52 eigval : 547.86 559.26 574.38 582.85 592.61 597.10 eigval : 613.48 617.68 622.12 624.93 638.27 641.50 eigval : 648.72 658.45 661.02 670.54 677.28 685.71 eigval : 696.51 698.17 707.21 713.25 716.60 734.96 eigval : 770.76 773.34 781.73 801.58 811.36 819.66 eigval : 828.38 840.83 841.96 854.41 857.28 870.13 eigval : 877.21 878.02 884.38 903.02 919.21 923.83 eigval : 955.35 959.74 965.81 975.02 976.95 977.69 eigval : 982.64 988.01 995.77 1001.28 1006.02 1010.85 eigval : 1013.50 1036.05 1041.06 1049.47 1052.81 1060.82 eigval : 1069.30 1073.25 1085.15 1087.12 1087.83 1097.99 eigval : 1101.43 1111.82 1116.38 1120.78 1121.80 1126.14 eigval : 1130.22 1133.77 1135.08 1138.90 1153.13 1157.19 eigval : 1166.77 1169.21 1175.21 1178.44 1181.83 1182.88 eigval : 1190.00 1198.96 1200.98 1204.71 1209.68 1212.95 eigval : 1214.71 1220.33 1225.74 1226.64 1229.54 1233.01 eigval : 1237.78 1244.18 1250.31 1252.64 1262.24 1269.58 eigval : 1273.10 1282.34 1302.22 1317.46 1318.23 1319.60 eigval : 1324.14 1327.91 1329.72 1334.29 1335.52 1346.54 eigval : 1347.84 1350.44 1357.12 1360.57 1361.73 1363.45 eigval : 1372.15 1404.62 1408.12 1411.28 1425.11 1426.01 eigval : 1438.95 1439.68 1442.02 1443.17 1443.24 1447.93 eigval : 1448.77 1453.26 1454.45 1455.06 1455.35 1465.25 eigval : 1473.40 1476.05 1482.57 1485.24 1504.86 1514.93 eigval : 1526.26 1544.67 1573.54 1600.25 1601.72 1603.12 eigval : 1632.01 1684.21 1687.41 2799.34 2831.96 2857.04 eigval : 2857.38 2862.95 2871.59 2882.63 2893.21 2895.71 eigval : 2898.85 2901.59 2932.97 2935.31 2938.28 2942.50 eigval : 2954.74 2963.83 2974.85 2979.41 2982.09 2991.06 eigval : 3026.11 3030.14 3030.44 3034.01 3041.29 3043.02 eigval : 3047.31 3050.88 3053.18 3100.26 3106.93 3110.11 eigval : 3125.22 3132.31 3199.43 3243.46 3339.35 3358.15 eigval : 3454.32 3470.81 3508.26 reduced masses (amu) 1: 14.23 2: 16.97 3: 18.60 4: 15.97 5: 23.43 6: 21.64 7: 14.64 8: 12.21 9: 14.69 10: 12.98 11: 13.52 12: 13.53 13: 13.93 14: 13.52 15: 12.42 16: 11.15 17: 13.84 18: 13.92 19: 13.54 20: 13.07 21: 18.44 22: 13.37 23: 14.42 24: 13.18 25: 16.92 26: 13.58 27: 15.07 28: 20.07 29: 12.30 30: 14.91 31: 14.14 32: 11.57 33: 12.33 34: 19.84 35: 8.86 36: 13.42 37: 9.46 38: 14.16 39: 11.56 40: 9.47 41: 10.73 42: 10.33 43: 11.05 44: 7.89 45: 18.81 46: 15.50 47: 15.30 48: 26.11 49: 14.83 50: 11.78 51: 12.87 52: 12.37 53: 18.09 54: 21.19 55: 11.31 56: 16.41 57: 12.19 58: 18.38 59: 13.69 60: 12.98 61: 17.18 62: 15.93 63: 13.42 64: 15.07 65: 14.04 66: 14.26 67: 11.43 68: 14.12 69: 11.04 70: 15.81 71: 12.40 72: 14.65 73: 12.31 74: 8.35 75: 12.56 76: 6.82 77: 8.02 78: 10.75 79: 13.28 80: 12.71 81: 12.24 82: 11.81 83: 12.01 84: 6.80 85: 13.03 86: 15.59 87: 8.57 88: 13.02 89: 11.53 90: 10.93 91: 11.76 92: 10.76 93: 14.15 94: 14.86 95: 13.76 96: 10.69 97: 11.60 98: 10.11 99: 10.58 100: 11.43 101: 11.46 102: 10.66 103: 10.88 104: 10.70 105: 10.63 106: 11.06 107: 11.17 108: 10.46 109: 10.53 110: 10.83 111: 2.42 112: 10.92 113: 11.02 114: 10.63 115: 11.35 116: 11.58 117: 10.75 118: 6.19 119: 8.65 120: 11.39 121: 5.07 122: 9.84 123: 11.84 124: 6.05 125: 4.22 126: 4.19 127: 11.54 128: 9.90 129: 4.01 130: 5.78 131: 10.66 132: 4.58 133: 3.51 134: 5.08 135: 3.66 136: 6.97 137: 7.96 138: 8.45 139: 10.64 140: 8.32 141: 6.99 142: 8.18 143: 8.68 144: 6.76 145: 5.84 146: 7.63 147: 8.06 148: 8.31 149: 7.05 150: 7.18 151: 9.12 152: 7.89 153: 7.66 154: 7.65 155: 7.46 156: 8.01 157: 7.38 158: 8.35 159: 8.71 160: 8.69 161: 8.66 162: 8.40 163: 5.52 164: 6.68 165: 4.46 166: 6.41 167: 10.54 168: 9.72 169: 5.81 170: 6.55 171: 8.05 172: 8.29 173: 8.16 174: 7.60 175: 6.59 176: 4.93 177: 6.13 178: 4.46 179: 6.18 180: 4.44 181: 6.07 182: 7.84 183: 9.19 184: 5.92 185: 5.93 186: 5.37 187: 5.15 188: 5.70 189: 7.04 190: 9.05 191: 6.54 192: 6.89 193: 5.97 194: 4.06 195: 5.06 196: 4.03 197: 7.04 198: 8.06 199: 6.80 200: 10.19 201: 5.06 202: 5.97 203: 11.00 204: 12.32 205: 4.67 206: 4.21 207: 8.77 208: 11.11 209: 6.93 210: 4.22 211: 4.66 212: 11.17 213: 4.24 214: 3.41 215: 3.37 216: 10.76 217: 10.50 218: 2.57 219: 11.04 220: 9.42 221: 4.17 222: 11.10 223: 2.09 224: 2.16 225: 4.10 226: 2.47 227: 1.69 228: 7.06 229: 3.15 230: 5.70 231: 2.55 232: 3.93 233: 1.98 234: 1.82 235: 10.09 236: 1.97 237: 1.89 238: 1.96 239: 11.04 240: 2.31 241: 11.53 242: 11.64 243: 11.58 244: 12.25 245: 11.88 246: 12.22 247: 12.92 248: 13.30 249: 13.41 250: 1.81 251: 1.89 252: 1.89 253: 1.89 254: 1.92 255: 1.80 256: 1.53 257: 1.52 258: 1.76 259: 1.53 260: 1.57 261: 1.73 262: 1.76 263: 1.76 264: 1.65 265: 1.68 266: 1.91 267: 1.73 268: 1.73 269: 1.77 270: 1.76 271: 1.73 272: 1.86 273: 1.71 274: 1.53 275: 1.36 276: 1.88 277: 1.89 278: 1.94 279: 1.73 280: 1.82 281: 1.83 282: 1.82 283: 1.82 284: 1.81 285: 1.72 286: 1.86 287: 1.85 288: 1.84 289: 1.86 290: 1.86 291: 1.85 IR intensities (km·mol⁻¹) 1: 0.13 2: 0.58 3: 2.06 4: 2.60 5: 3.09 6: 2.74 7: 0.56 8: 8.29 9: 10.55 10: 4.62 11: 0.54 12: 15.13 13: 3.33 14: 21.49 15: 4.68 16: 11.26 17: 0.16 18: 18.24 19: 10.85 20: 2.66 21: 2.80 22: 0.47 23: 14.15 24: 1.00 25: 17.06 26: 2.16 27: 0.26 28: 6.02 29: 0.66 30: 8.45 31: 13.04 32: 1.00 33: 1.25 34: 3.02 35: 6.38 36: 7.75 37: 5.72 38: 1.97 39: 14.71 40: 11.66 41: 8.94 42: 41.28 43: 0.46 44: 30.85 45: 32.34 46: 0.15 47: 3.83 48: 17.90 49: 0.80 50: 2.36 51: 15.61 52: 10.93 53: 14.95 54: 20.37 55: 11.16 56: 3.74 57: 12.18 58: 39.56 59: 17.22 60: 43.01 61: 17.62 62: 40.19 63: 37.05 64: 44.15 65: 18.61 66: 16.59 67: 13.94 68: 24.38 69: 7.06 70: 15.38 71: 0.06 72: 11.87 73: 26.06 74:101.36 75: 6.20 76: 66.07 77: 23.01 78: 26.80 79: 9.20 80:115.47 81: 9.29 82: 49.28 83: 41.21 84: 56.86 85: 41.20 86: 82.76 87:172.18 88: 21.99 89: 30.98 90: 24.56 91: 60.80 92: 6.44 93: 43.81 94: 54.01 95: 66.14 96: 4.95 97: 48.34 98: 5.47 99: 3.74 100: 4.66 101: 54.05 102: 34.70 103: 17.29 104: 49.23 105: 19.58 106: 57.85 107: 9.20 108: 7.42 109: 6.27 110: 43.05 111:271.04 112: 10.84 113: 13.88 114: 21.33 115: 62.76 116: 20.88 117: 50.23 118:252.98 119: 59.07 120: 29.37 121:174.57 122:107.97 123: 74.47 124:130.51 125: 5.14 126: 40.76 127: 52.56 128: 88.64 129: 17.12 130: 59.02 131: 56.77 132: 13.28 133: 10.92 134: 1.77 135: 3.57 136: 7.50 137: 70.87 138:119.45 139: 32.39 140:181.17 141:288.84 142: 98.18 143: 94.69 144: 8.30 145: 34.29 146: 30.27 147: 29.89 148: 20.68 149: 64.52 150: 24.80 151: 54.31 152: 9.64 153: 3.92 154: 40.65 155: 17.46 156: 51.84 157: 11.66 158: 80.85 159:465.28 160:194.24 161:132.38 162: 16.03 163: 13.92 164: 68.38 165:473.83 166: 9.23 167: 53.26 168: 31.23 169: 63.84 170:591.69 171: 26.83 172: 85.16 173: 65.00 174: 78.47 175:205.25 176: 7.39 177:150.72 178:165.64 179:410.24 180: 58.15 181:198.60 182: 38.53 183:124.98 184: 62.95 185: 73.38 186:101.37 187: 53.81 188: 57.25 189:302.91 190:472.93 191:990.61 192:488.59 193:156.04 194: 46.34 195:154.39 196:111.33 197:636.15 198:825.93 199: 7.45 200:436.74 201: 1.70 202: 42.33 203: 38.70 204: 42.71 205: 26.81 206: 5.40 207: 32.22 208: 36.60 209: 17.72 210: 1.24 211: 17.71 212: 34.64 213:204.08 214:132.10 215: 20.23 216: 63.32 217:716.93 218: 20.64 219:410.67 220:206.26 221:187.20 222:212.20 223: 63.55 224: 13.89 225:154.65 226: 5.69 227: 5.93 228:389.84 229: 34.46 230:195.17 231: 91.84 232:156.68 233: 1.06 234: 37.53 235:466.88 236: 3.45 237: 15.00 238: 3.81 239: 33.40 240: 21.96 241: 51.50 242: 63.36 243:****** 244:659.05 245: 13.53 246:907.23 247:426.48 248:593.28 249:560.88 250:211.81 251: 7.27 252: 9.88 253: 14.46 254: 25.98 255: 48.10 256: 6.88 257: 77.63 258: 2.43 259:111.51 260:164.98 261: 11.70 262: 6.47 263:161.60 264: 53.69 265: 7.90 266:****** 267: 9.99 268: 24.17 269: 2.15 270: 19.41 271: 12.09 272: 14.60 273: 17.27 274: 7.06 275: 34.95 276: 10.30 277:518.56 278: 28.32 279:149.17 280: 26.61 281: 8.45 282: 6.89 283: 6.49 284: 8.39 285: 14.47 286:573.75 287:121.19 288: 29.02 289: 67.06 290:165.39 291:231.12 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 285 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 8.07 -2.51551 ( 0.07%) -1.59680 ( 99.93%) -1.59742 2 9.93 -2.39265 ( 0.16%) -1.53537 ( 99.84%) -1.53670 3 11.46 -2.30766 ( 0.28%) -1.49288 ( 99.72%) -1.49512 4 20.28 -1.96972 ( 2.64%) -1.32384 ( 97.36%) -1.34086 5 24.86 -1.84923 ( 5.76%) -1.26354 ( 94.24%) -1.29727 6 26.55 -1.81041 ( 7.36%) -1.24410 ( 92.64%) -1.28578 7 34.63 -1.65313 ( 18.71%) -1.16533 ( 81.29%) -1.25660 8 39.27 -1.57890 ( 27.56%) -1.12811 ( 72.44%) -1.25235 9 46.48 -1.47940 ( 42.75%) -1.07819 ( 57.25%) -1.24968 10 49.58 -1.44126 ( 49.16%) -1.05903 ( 50.84%) -1.24693 11 50.76 -1.42744 ( 51.50%) -1.05209 ( 48.50%) -1.24540 12 60.42 -1.32478 ( 68.08%) -1.00045 ( 31.92%) -1.22125 13 65.16 -1.28036 ( 74.26%) -0.97807 ( 25.74%) -1.20255 14 74.51 -1.20170 ( 83.14%) -0.93837 ( 16.86%) -1.15730 15 75.77 -1.19183 ( 84.06%) -0.93338 ( 15.94%) -1.15065 16 76.31 -1.18770 ( 84.44%) -0.93129 ( 15.56%) -1.14780 17 97.23 -1.04623 ( 93.46%) -0.85952 ( 6.54%) -1.03402 18 101.07 -1.02370 ( 94.35%) -0.84804 ( 5.65%) -1.01378 19 113.72 -0.95539 ( 96.40%) -0.81312 ( 3.60%) -0.95026 20 122.49 -0.91253 ( 97.30%) -0.79111 ( 2.70%) -0.90925 21 137.66 -0.84561 ( 98.29%) -0.75653 ( 1.71%) -0.84408 22 147.19 -0.80745 ( 98.69%) -0.73669 ( 1.31%) -0.80652 23 149.45 -0.79882 ( 98.76%) -0.73219 ( 1.24%) -0.79800 24 151.28 -0.79189 ( 98.82%) -0.72857 ( 1.18%) -0.79115 25 157.50 -0.76912 ( 98.99%) -0.71665 ( 1.01%) -0.76859 26 159.94 -0.76042 ( 99.05%) -0.71208 ( 0.95%) -0.75997 27 163.35 -0.74856 ( 99.13%) -0.70584 ( 0.87%) -0.74819 28 172.26 -0.71875 ( 99.30%) -0.69010 ( 0.70%) -0.71855 29 175.77 -0.70748 ( 99.35%) -0.68413 ( 0.65%) -0.70733 30 182.62 -0.68617 ( 99.44%) -0.67280 ( 0.56%) -0.68610 31 184.27 -0.68118 ( 99.46%) -0.67014 ( 0.54%) -0.68112 32 189.22 -0.66650 ( 99.51%) -0.66228 ( 0.49%) -0.66648 33 191.73 -0.65923 ( 99.54%) -0.65838 ( 0.46%) -0.65922 34 205.81 -0.62032 ( 99.65%) -0.63739 ( 0.35%) -0.62038 35 214.78 -0.59709 ( 99.71%) -0.62475 ( 0.29%) -0.59717 36 224.19 -0.57394 ( 99.75%) -0.61205 ( 0.25%) -0.57403 37 227.91 -0.56510 ( 99.77%) -0.60717 ( 0.23%) -0.56520 38 231.57 -0.55658 ( 99.78%) -0.60246 ( 0.22%) -0.55668 39 233.55 -0.55202 ( 99.79%) -0.59993 ( 0.21%) -0.55212 40 237.48 -0.54314 ( 99.80%) -0.59499 ( 0.20%) -0.54324 41 242.85 -0.53126 ( 99.82%) -0.58836 ( 0.18%) -0.53136 42 246.87 -0.52259 ( 99.83%) -0.58349 ( 0.17%) -0.52269 43 256.89 -0.50173 ( 99.86%) -0.57171 ( 0.14%) -0.50183 44 269.97 -0.47597 ( 99.88%) -0.55700 ( 0.12%) -0.47606 45 290.39 -0.43879 ( 99.91%) -0.53540 ( 0.09%) -0.43887 46 291.29 -0.43723 ( 99.91%) -0.53449 ( 0.09%) -0.43731 47 295.30 -0.43035 ( 99.92%) -0.53043 ( 0.08%) -0.43043 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.104E+25 31720.135 194.244 196.300 ROT 0.938E+08 888.752 2.981 39.460 INT 0.979E+32 32608.887 197.225 235.760 TR 0.238E+29 1481.254 4.968 46.065 TOT 34090.1410 202.1935 281.8245 1179.1538 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.543261E-01 0.791297E+00 0.133904E+00 0.657393E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -166.154770912018 Eh :: ::.................................................:: :: total energy -166.812163859471 Eh :: :: zero point energy 0.736970772058 Eh :: :: G(RRHO) w/o ZPVE -0.079577824606 Eh :: :: G(RRHO) contrib. 0.657392947452 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -166.812163859471 Eh | | TOTAL ENTHALPY -166.020866989786 Eh | | TOTAL FREE ENERGY -166.154770912018 Eh | | GRADIENT NORM 0.000320138800 Eh/α | | HOMO-LUMO GAP 0.455605163344 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 12:29:34.077 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 33.679 sec * cpu-time: 0 d, 0 h, 6 min, 33.117 sec * ratio c/w: 11.673 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.325 sec * cpu-time: 0 d, 0 h, 0 min, 3.611 sec * ratio c/w: 11.122 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 8.040 sec * cpu-time: 0 d, 0 h, 1 min, 36.337 sec * ratio c/w: 11.982 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 25.018 sec * cpu-time: 0 d, 0 h, 4 min, 50.553 sec * ratio c/w: 11.614 speedup