----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 xtb is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. xtb is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. Cite this work as: * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493 for GFN2-xTB: * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 for GFN1-xTB: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 for GFN0-xTB: * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1 for GFN-FF: * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. DOI: 10.1002/anie.202004239 for ALPB and GBSA implicit solvation: * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 for DFT-D4: * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215 * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222 * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A for sTDA-xTB: * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605 in the mass-spec context: * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. DOI: 10.1021/acsomega.9b02011 for metadynamics refer to: * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 DOI: 10.1021/acs.jctc.9b00143 for SPH calculations refer to: * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 DOI: 10.1021/acs.jctc.0c01306 with help from (in alphabetical order) P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber * started run on 2023/03/09 at 09:48:34.839 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 2 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 ######################################################################## [WARNING] Please study the warnings concerning your input carefully -2- userdata_read: could not find './xcontrol.inp' -1- set_rdcontrol: could not find './xcontrol.inp' ######################################################################## ------------------------------------------------- | G F N 2 - x T B | ------------------------------------------------- Reference 10.1021/acs.jctc.8b01176 * Hamiltonian: H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 * Dispersion: s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 * Repulsion: kExp 1.500000 1.000000 rExp 1.000000 * Coulomb: alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 * Solvation model: GBSA Solvent benzene Parameter file internal GFN2-xTB/GBSA Dielectric constant 7.0000E+00 Reference state gsolv [1 M gas/solution] Free energy shift 4.5239E-03 Eh 2.8388E+00 kcal/mol Temperature 2.9815E+02 K Density 8.6700E-01 kg/L Solvent mass 7.8110E+01 g/mol Interaction kernel Still Born radius scaling (c1) 1.5686E+00 Born radii integrator GBOBC Born offset 0.0000E+00 a0 0.0000E+00 AA H-bond correction false Ion screening false Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm Grid points 230 per atom q/qsh data taken from xtbrestart CAMM data taken from xtbrestart ................................................... : SETUP : :.................................................: : # basis functions 312 : : # atomic orbitals 311 : : # shells 187 : : # electrons 312 : : max. iterations 250 : : Hamiltonian GFN2-xTB : : restarted? true : : GBSA solvation true : : PC potential false : : electronic temp. 300.0000000 K : : accuracy 1.0000000 : : -> integral cutoff 0.2500000E+02 : : -> integral neglect 0.1000000E-07 : : -> SCF convergence 0.1000000E-05 Eh : : -> wf. convergence 0.1000000E-03 e : : Broyden damping 0.4000000 : ................................................... iter E dE RMSdq gap omega full diag 1 -168.3417238 -0.168342E+03 0.945E-05 2.39 0.0 T 2 -168.3417238 0.110788E-09 0.978E-05 2.39 91.1 T 3 -168.3417238 -0.276486E-09 0.458E-05 2.39 194.4 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7013269 -19.0841 ... ... ... ... 151 2.0000 -0.3948270 -10.7438 152 2.0000 -0.3930441 -10.6953 153 2.0000 -0.3738805 -10.1738 154 2.0000 -0.3736547 -10.1677 155 2.0000 -0.3548681 -9.6565 156 1.0000 -0.3284056 -8.9364 157 1.0000 -0.3256709 -8.8620 (HOMO) 158 -0.2377395 -6.4692 (LUMO) 159 -0.2344899 -6.3808 160 -0.2341125 -6.3705 161 -0.2328466 -6.3361 162 -0.2314502 -6.2981 ... ... ... 311 1.8899603 51.4284 ------------------------------------------------------------- HL-Gap 0.0879315 Eh 2.3927 eV Fermi-level -0.3116840 Eh -8.4814 eV transition dipole moment (au) for excitation: 156 157 X Y Z -0.1224 -0.0476 0.0533 total (au/Debye): 0.142 0.360 dE (eV) : 0.074 oscillator strength : 0.51834E-04 SCC (total) 0 d, 0 h, 0 min, 0.268 sec SCC setup ... 0 min, 0.006 sec ( 2.221%) Dispersion ... 0 min, 0.006 sec ( 2.325%) classical contributions ... 0 min, 0.001 sec ( 0.318%) integral evaluation ... 0 min, 0.019 sec ( 6.980%) iterations ... 0 min, 0.064 sec ( 23.757%) molecular gradient ... 0 min, 0.107 sec ( 39.965%) printout ... 0 min, 0.065 sec ( 24.419%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.785592187745 Eh :: :: total w/o Gsasa/hb -165.729825212854 Eh :: :: gradient norm 0.080890209581 Eh/a0 :: :: HOMO-LUMO gap 2.392736986788 eV :: ::.................................................:: :: SCC energy -168.341723829388 Eh :: :: -> isotropic ES 0.116919197220 Eh :: :: -> anisotropic ES 0.020367009233 Eh :: :: -> anisotropic XC 0.109012532440 Eh :: :: -> dispersion -0.167973469685 Eh :: :: -> Gsolv -0.100391324295 Eh :: :: -> Gelec -0.044624349404 Eh :: :: -> Gsasa -0.060290854763 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.549260771924 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 0.999995121688 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 378 : : ANC micro-cycles 20 : : degrees of freedom 372 : :.................................................: : 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 1.0025341942807867E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010060 0.010111 0.010162 0.010251 0.010302 0.010387 0.010419 0.010489 0.010550 0.010627 Highest eigenvalues 1.931518 1.932221 1.933439 1.945223 1.947399 1.947837 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -168.3417238 -0.168342E+03 0.447E-05 2.39 0.0 T 2 -168.3417238 0.459295E-10 0.805E-05 2.39 110.7 T 3 -168.3417238 -0.834746E-10 0.145E-05 2.39 616.5 T SCC iter. ... 0 min, 0.056 sec gradient ... 0 min, 0.106 sec * total energy : -165.7855922 Eh change -0.1691092E-10 Eh gradient norm : 0.0808902 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3540272 α lambda -0.2031026E-01 maximum displ.: 0.0790567 α in ANC's #216, #222, #231, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -168.4798148 -0.168480E+03 0.188E-01 2.49 0.0 T 2 -168.4797513 0.634595E-04 0.127E-01 2.61 1.0 T 3 -168.4797373 0.140047E-04 0.125E-01 2.49 1.0 T 4 -168.4801588 -0.421501E-03 0.802E-02 2.53 1.0 T 5 -168.4802460 -0.871410E-04 0.986E-03 2.55 1.0 T 6 -168.4802463 -0.340686E-06 0.756E-03 2.55 1.2 T 7 -168.4802470 -0.660639E-06 0.650E-03 2.55 1.4 T 8 -168.4802472 -0.183510E-06 0.165E-03 2.55 5.4 T 9 -168.4802472 -0.528005E-07 0.666E-04 2.55 13.4 T 10 -168.4802472 0.172162E-08 0.549E-04 2.55 16.2 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.106 sec * total energy : -165.7987461 Eh change -0.1315393E-01 Eh gradient norm : 0.0272028 Eh/α predicted -0.1142882E-01 ( -13.11%) displ. norm : 0.3704188 α lambda -0.4971849E-02 maximum displ.: 0.1015990 α in ANC's #38, #45, #41, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -168.5446959 -0.168545E+03 0.116E-01 2.50 0.0 T 2 -168.5446359 0.599915E-04 0.154E-01 2.48 1.0 T 3 -168.5448122 -0.176246E-03 0.518E-02 2.50 1.0 T 4 -168.5447926 0.195246E-04 0.319E-02 2.51 1.0 T 5 -168.5448184 -0.257774E-04 0.108E-02 2.50 1.0 T 6 -168.5448206 -0.213481E-05 0.587E-03 2.50 1.5 T 7 -168.5448210 -0.449888E-06 0.203E-03 2.50 4.4 T 8 -168.5448211 -0.677820E-07 0.989E-04 2.50 9.0 T 9 -168.5448211 -0.211366E-07 0.697E-04 2.50 12.8 T SCC iter. ... 0 min, 0.159 sec gradient ... 0 min, 0.106 sec * total energy : -165.8016346 Eh change -0.2888439E-02 Eh gradient norm : 0.0098038 Eh/α predicted -0.2827019E-02 ( -2.13%) displ. norm : 0.2683511 α lambda -0.1173616E-02 maximum displ.: 0.0760284 α in ANC's #41, #26, #38, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -168.5527971 -0.168553E+03 0.526E-02 2.49 0.0 T 2 -168.5527994 -0.232015E-05 0.475E-02 2.51 1.0 T 3 -168.5528051 -0.566634E-05 0.356E-02 2.50 1.0 T 4 -168.5528075 -0.245367E-05 0.930E-03 2.50 1.0 T 5 -168.5528095 -0.201328E-05 0.529E-03 2.50 1.7 T 6 -168.5528098 -0.278251E-06 0.241E-03 2.50 3.7 T 7 -168.5528098 -0.125983E-07 0.131E-03 2.50 6.8 T 8 -168.5528099 -0.241702E-07 0.672E-04 2.50 13.3 T 9 -168.5528099 -0.171029E-07 0.324E-04 2.50 27.5 T SCC iter. ... 0 min, 0.160 sec gradient ... 0 min, 0.106 sec * total energy : -165.8024426 Eh change -0.8080513E-03 Eh gradient norm : 0.0054673 Eh/α predicted -0.6291197E-03 ( -22.14%) displ. norm : 0.3241282 α lambda -0.7377875E-03 maximum displ.: 0.1029448 α in ANC's #26, #45, #23, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -168.5491351 -0.168549E+03 0.634E-02 2.47 0.0 T 2 -168.5491057 0.293566E-04 0.896E-02 2.45 1.0 T 3 -168.5491623 -0.565879E-04 0.247E-02 2.46 1.0 T 4 -168.5491512 0.110683E-04 0.212E-02 2.47 1.0 T 5 -168.5491640 -0.127902E-04 0.591E-03 2.46 1.5 T 6 -168.5491641 -0.109785E-06 0.223E-03 2.46 4.0 T 7 -168.5491643 -0.197363E-06 0.124E-03 2.46 7.2 T 8 -168.5491643 -0.537503E-08 0.541E-04 2.46 16.5 T 9 -168.5491644 -0.945573E-08 0.454E-04 2.46 19.6 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.107 sec * total energy : -165.8029509 Eh change -0.5082796E-03 Eh gradient norm : 0.0042227 Eh/α predicted -0.4076522E-03 ( -19.80%) displ. norm : 0.2962832 α lambda -0.3932169E-03 maximum displ.: 0.1010392 α in ANC's #23, #6, #26, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -168.5456918 -0.168546E+03 0.411E-02 2.45 0.0 T 2 -168.5456878 0.400214E-05 0.455E-02 2.44 1.0 T 3 -168.5456992 -0.113290E-04 0.214E-02 2.44 1.0 T 4 -168.5456962 0.293096E-05 0.898E-03 2.45 1.0 T 5 -168.5457001 -0.381403E-05 0.457E-03 2.44 1.9 T 6 -168.5457004 -0.322224E-06 0.100E-03 2.44 8.9 T 7 -168.5457004 -0.142275E-07 0.845E-04 2.44 10.5 T 8 -168.5457004 -0.967859E-08 0.349E-04 2.44 25.5 T SCC iter. ... 0 min, 0.142 sec gradient ... 0 min, 0.106 sec * total energy : -165.8032414 Eh change -0.2904864E-03 Eh gradient norm : 0.0036663 Eh/α predicted -0.2138870E-03 ( -26.37%) displ. norm : 0.3267320 α lambda -0.3253657E-03 maximum displ.: 0.1293161 α in ANC's #6, #23, #12, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -168.5445106 -0.168545E+03 0.399E-02 2.44 0.0 T 2 -168.5445093 0.127332E-05 0.382E-02 2.42 1.0 T 3 -168.5445162 -0.687619E-05 0.251E-02 2.43 1.0 T 4 -168.5445144 0.173024E-05 0.102E-02 2.43 1.0 T 5 -168.5445177 -0.322642E-05 0.463E-03 2.43 1.9 T 6 -168.5445179 -0.219523E-06 0.902E-04 2.43 9.9 T 7 -168.5445179 -0.201718E-07 0.604E-04 2.43 14.7 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8034853 Eh change -0.2438994E-03 Eh gradient norm : 0.0031788 Eh/α predicted -0.1800507E-03 ( -26.18%) displ. norm : 0.3375626 α lambda -0.2711510E-03 maximum displ.: 0.1489465 α in ANC's #6, #23, #12, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -168.5458191 -0.168546E+03 0.370E-02 2.43 0.0 T 2 -168.5458186 0.541337E-06 0.338E-02 2.42 1.0 T 3 -168.5458217 -0.318268E-05 0.274E-02 2.42 1.0 T 4 -168.5458209 0.793638E-06 0.106E-02 2.42 1.0 T 5 -168.5458237 -0.272728E-05 0.433E-03 2.42 2.1 T 6 -168.5458238 -0.149976E-06 0.856E-04 2.42 10.4 T 7 -168.5458238 -0.103155E-07 0.508E-04 2.42 17.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8036943 Eh change -0.2089871E-03 Eh gradient norm : 0.0030350 Eh/α predicted -0.1510260E-03 ( -27.73%) displ. norm : 0.3600371 α lambda -0.2490843E-03 maximum displ.: 0.1688048 α in ANC's #6, #23, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -168.5482920 -0.168548E+03 0.359E-02 2.42 0.0 T 2 -168.5482908 0.120316E-05 0.330E-02 2.41 1.0 T 3 -168.5482932 -0.238816E-05 0.270E-02 2.42 1.0 T 4 -168.5482933 -0.368792E-07 0.839E-03 2.42 1.1 T 5 -168.5482952 -0.197257E-05 0.314E-03 2.42 2.8 T 6 -168.5482953 -0.858351E-07 0.846E-04 2.42 10.5 T 7 -168.5482953 -0.656385E-08 0.481E-04 2.42 18.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.106 sec * total energy : -165.8038897 Eh change -0.1954316E-03 Eh gradient norm : 0.0028775 Eh/α predicted -0.1406895E-03 ( -28.01%) displ. norm : 0.3817533 α lambda -0.2271089E-03 maximum displ.: 0.1857952 α in ANC's #6, #23, #12, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -168.5504758 -0.168550E+03 0.352E-02 2.41 0.0 T 2 -168.5504751 0.714587E-06 0.281E-02 2.41 1.0 T 3 -168.5504745 0.565774E-06 0.300E-02 2.41 1.0 T 4 -168.5504765 -0.201236E-05 0.560E-03 2.41 1.6 T 5 -168.5504779 -0.136404E-05 0.230E-03 2.41 3.9 T 6 -168.5504779 -0.557861E-07 0.723E-04 2.41 12.3 T 7 -168.5504779 -0.263159E-08 0.425E-04 2.41 21.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.106 sec * total energy : -165.8040657 Eh change -0.1759692E-03 Eh gradient norm : 0.0025912 Eh/α predicted -0.1301042E-03 ( -26.06%) displ. norm : 0.3643242 α lambda -0.1770339E-03 maximum displ.: 0.1837487 α in ANC's #6, #12, #23, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -168.5514111 -0.168551E+03 0.315E-02 2.41 0.0 T 2 -168.5514112 -0.856003E-07 0.209E-02 2.40 1.0 T 3 -168.5514062 0.500383E-05 0.298E-02 2.41 1.0 T 4 -168.5514116 -0.540152E-05 0.343E-03 2.41 2.6 T 5 -168.5514126 -0.102171E-05 0.123E-03 2.40 7.2 T 6 -168.5514127 -0.697271E-07 0.643E-04 2.41 13.9 T 7 -168.5514127 -0.583128E-09 0.449E-04 2.41 19.8 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8041995 Eh change -0.1338726E-03 Eh gradient norm : 0.0022126 Eh/α predicted -0.1002695E-03 ( -25.10%) displ. norm : 0.3029654 α lambda -0.1208896E-03 maximum displ.: 0.1589759 α in ANC's #6, #12, #8, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -168.5515171 -0.168552E+03 0.256E-02 2.40 0.0 T 2 -168.5515165 0.578969E-06 0.221E-02 2.40 1.0 T 3 -168.5515172 -0.753988E-06 0.200E-02 2.40 1.0 T 4 -168.5515176 -0.390413E-06 0.475E-03 2.40 1.9 T 5 -168.5515187 -0.109374E-05 0.266E-03 2.40 3.3 T 6 -168.5515188 -0.570105E-07 0.548E-04 2.40 16.3 T 7 -168.5515188 0.537017E-08 0.507E-04 2.40 17.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.107 sec * total energy : -165.8042914 Eh change -0.9182038E-04 Eh gradient norm : 0.0019019 Eh/α predicted -0.6599374E-04 ( -28.13%) displ. norm : 0.3770640 α lambda -0.9009859E-04 maximum displ.: 0.2042192 α in ANC's #6, #8, #12, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -168.5509906 -0.168551E+03 0.335E-02 2.39 0.0 T 2 -168.5509867 0.390679E-05 0.406E-02 2.38 1.0 T 3 -168.5509943 -0.761816E-05 0.186E-02 2.39 1.0 T 4 -168.5509928 0.152838E-05 0.824E-03 2.39 1.1 T 5 -168.5509950 -0.213763E-05 0.400E-03 2.39 2.2 T 6 -168.5509951 -0.133738E-06 0.763E-04 2.39 11.7 T 7 -168.5509951 0.486273E-08 0.787E-04 2.39 11.3 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8043793 Eh change -0.8790899E-04 Eh gradient norm : 0.0019377 Eh/α predicted -0.4789723E-04 ( -45.51%) displ. norm : 0.1840684 α lambda -0.4628236E-04 maximum displ.: 0.1022020 α in ANC's #6, #8, #3, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -168.5509023 -0.168551E+03 0.184E-02 2.38 0.0 T 2 -168.5509008 0.151237E-05 0.247E-02 2.38 1.0 T 3 -168.5509035 -0.271521E-05 0.922E-03 2.38 1.0 T 4 -168.5509032 0.374048E-06 0.480E-03 2.38 1.9 T 5 -168.5509037 -0.486248E-06 0.182E-03 2.38 4.9 T 6 -168.5509037 -0.471978E-07 0.404E-04 2.38 22.0 T 7 -168.5509037 0.506390E-09 0.442E-04 2.38 20.1 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8044357 Eh change -0.5644472E-04 Eh gradient norm : 0.0014267 Eh/α predicted -0.2349132E-04 ( -58.38%) displ. norm : 0.2748801 α lambda -0.6808351E-04 maximum displ.: 0.1429408 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -168.5507865 -0.168551E+03 0.304E-02 2.38 0.0 T 2 -168.5507834 0.309387E-05 0.361E-02 2.38 1.0 T 3 -168.5507884 -0.501672E-05 0.166E-02 2.38 1.0 T 4 -168.5507880 0.405156E-06 0.904E-03 2.38 1.0 T 5 -168.5507889 -0.897452E-06 0.200E-03 2.38 4.4 T 6 -168.5507890 -0.803890E-07 0.481E-04 2.38 18.5 T 7 -168.5507890 0.136222E-08 0.615E-04 2.38 14.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8045125 Eh change -0.7678532E-04 Eh gradient norm : 0.0013907 Eh/α predicted -0.3518611E-04 ( -54.18%) displ. norm : 0.3178941 α lambda -0.6021660E-04 maximum displ.: 0.1705315 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -168.5501489 -0.168550E+03 0.334E-02 2.37 0.0 T 2 -168.5501465 0.242855E-05 0.355E-02 2.37 1.0 T 3 -168.5501507 -0.414965E-05 0.192E-02 2.37 1.0 T 4 -168.5501506 0.421345E-07 0.954E-03 2.37 1.0 T 5 -168.5501515 -0.886662E-06 0.280E-03 2.37 3.2 T 6 -168.5501516 -0.936455E-07 0.469E-04 2.37 19.0 T 7 -168.5501516 0.517102E-08 0.620E-04 2.37 14.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8045827 Eh change -0.7023994E-04 Eh gradient norm : 0.0019398 Eh/α predicted -0.3146397E-04 ( -55.21%) displ. norm : 0.3911294 α lambda -0.6994036E-04 maximum displ.: 0.2112197 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -168.5503218 -0.168550E+03 0.405E-02 2.37 0.0 T 2 -168.5503193 0.247387E-05 0.372E-02 2.36 1.0 T 3 -168.5503224 -0.307393E-05 0.253E-02 2.37 1.0 T 4 -168.5503236 -0.117160E-05 0.105E-02 2.37 1.0 T 5 -168.5503245 -0.872449E-06 0.321E-03 2.37 2.8 T 6 -168.5503246 -0.126932E-06 0.539E-04 2.37 16.5 T 7 -168.5503246 -0.152176E-08 0.570E-04 2.37 15.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8046663 Eh change -0.8359124E-04 Eh gradient norm : 0.0019636 Eh/α predicted -0.3734937E-04 ( -55.32%) displ. norm : 0.5056802 α lambda -0.8858400E-04 maximum displ.: 0.2795772 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -168.5498447 -0.168550E+03 0.506E-02 2.36 0.0 T 2 -168.5498432 0.145440E-05 0.424E-02 2.35 1.0 T 3 -168.5498454 -0.213589E-05 0.330E-02 2.36 1.0 T 4 -168.5498480 -0.264047E-05 0.110E-02 2.36 1.0 T 5 -168.5498497 -0.166704E-05 0.478E-03 2.36 1.9 T 6 -168.5498498 -0.124417E-06 0.649E-04 2.36 13.7 T 7 -168.5498498 0.308188E-08 0.507E-04 2.36 17.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8047655 Eh change -0.9915585E-04 Eh gradient norm : 0.0019858 Eh/α predicted -0.4932809E-04 ( -50.25%) displ. norm : 0.4973667 α lambda -0.8042891E-04 maximum displ.: 0.2802850 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -168.5503553 -0.168550E+03 0.482E-02 2.35 0.0 T 2 -168.5503550 0.301605E-06 0.352E-02 2.34 1.0 T 3 -168.5503523 0.269647E-05 0.356E-02 2.35 1.0 T 4 -168.5503575 -0.528387E-05 0.878E-03 2.35 1.0 T 5 -168.5503588 -0.121451E-05 0.408E-03 2.35 2.2 T 6 -168.5503588 -0.906462E-07 0.571E-04 2.35 15.6 T 7 -168.5503588 -0.228084E-09 0.528E-04 2.35 16.9 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.107 sec * total energy : -165.8048568 Eh change -0.9130496E-04 Eh gradient norm : 0.0015276 Eh/α predicted -0.4463927E-04 ( -51.11%) displ. norm : 0.4921715 α lambda -0.7157594E-04 maximum displ.: 0.2806390 α in ANC's #6, #3, #8, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -168.5507503 -0.168551E+03 0.482E-02 2.34 0.0 T 2 -168.5507503 -0.591172E-10 0.352E-02 2.33 1.0 T 3 -168.5507481 0.223393E-05 0.371E-02 2.34 1.0 T 4 -168.5507522 -0.413643E-05 0.698E-03 2.34 1.3 T 5 -168.5507530 -0.854253E-06 0.459E-03 2.33 1.9 T 6 -168.5507532 -0.150091E-06 0.728E-04 2.34 12.2 T 7 -168.5507532 -0.477752E-08 0.685E-04 2.34 13.0 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8049437 Eh change -0.8686870E-04 Eh gradient norm : 0.0016329 Eh/α predicted -0.3964532E-04 ( -54.36%) displ. norm : 0.5966313 α lambda -0.8414391E-04 maximum displ.: 0.3400845 α in ANC's #6, #3, #8, ... * RMSD in coord.: 0.4829529 α energy gain -0.1935146E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0020454303551316E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010037 0.010056 0.010124 0.010184 0.010252 0.010314 0.010393 0.010465 0.010512 0.010592 0.010655 Highest eigenvalues 2.019104 2.019224 2.021724 2.029282 2.031609 2.031862 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -168.5505307 -0.168551E+03 0.582E-02 2.32 0.0 T 2 -168.5505296 0.111028E-05 0.461E-02 2.32 1.0 T 3 -168.5505290 0.573644E-06 0.427E-02 2.32 1.0 T 4 -168.5505334 -0.438620E-05 0.895E-03 2.32 1.0 T 5 -168.5505348 -0.141176E-05 0.556E-03 2.32 1.6 T 6 -168.5505350 -0.136794E-06 0.721E-04 2.32 12.4 T 7 -168.5505350 0.834746E-09 0.619E-04 2.32 14.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8050409 Eh change -0.9723566E-04 Eh gradient norm : 0.0018362 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0529088 α lambda -0.2551788E-04 maximum displ.: 0.0193291 α in ANC's #18, #6, #48, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -168.5516605 -0.168552E+03 0.825E-03 2.32 0.0 T 2 -168.5516606 -0.884279E-07 0.580E-03 2.32 1.5 T 3 -168.5516605 0.705400E-07 0.634E-03 2.32 1.4 T 4 -168.5516607 -0.151346E-06 0.196E-03 2.32 4.5 T 5 -168.5516607 -0.595802E-07 0.588E-04 2.32 15.2 T 6 -168.5516607 -0.569452E-08 0.216E-04 2.32 41.2 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.107 sec * total energy : -165.8050682 Eh change -0.2734571E-04 Eh gradient norm : 0.0007922 Eh/α predicted -0.1279876E-04 ( -53.20%) displ. norm : 0.1181331 α lambda -0.3182781E-04 maximum displ.: 0.0409720 α in ANC's #18, #6, #48, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -168.5520176 -0.168552E+03 0.136E-02 2.32 0.0 T 2 -168.5520177 -0.121485E-06 0.103E-02 2.32 1.0 T 3 -168.5520175 0.280321E-06 0.122E-02 2.32 1.0 T 4 -168.5520180 -0.481659E-06 0.232E-03 2.32 3.8 T 5 -168.5520180 -0.966139E-07 0.104E-03 2.32 8.6 T 6 -168.5520181 -0.784934E-08 0.339E-04 2.32 26.3 T 7 -168.5520181 -0.981373E-09 0.176E-04 2.32 50.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8050978 Eh change -0.2954803E-04 Eh gradient norm : 0.0012904 Eh/α predicted -0.1601437E-04 ( -45.80%) displ. norm : 0.0976665 α lambda -0.1521382E-04 maximum displ.: 0.0395457 α in ANC's #6, #18, #27, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -168.5512920 -0.168551E+03 0.106E-02 2.32 0.0 T 2 -168.5512920 0.189176E-07 0.785E-03 2.32 1.1 T 3 -168.5512919 0.930887E-07 0.801E-03 2.32 1.1 T 4 -168.5512921 -0.197034E-06 0.185E-03 2.32 4.8 T 5 -168.5512921 -0.356571E-07 0.481E-04 2.32 18.5 T 6 -168.5512921 -0.241681E-08 0.155E-04 2.32 57.5 T SCC iter. ... 0 min, 0.107 sec gradient ... 0 min, 0.107 sec * total energy : -165.8051143 Eh change -0.1654085E-04 Eh gradient norm : 0.0009677 Eh/α predicted -0.7640558E-05 ( -53.81%) displ. norm : 0.1376814 α lambda -0.1737761E-04 maximum displ.: 0.0599429 α in ANC's #6, #3, #26, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -168.5511384 -0.168551E+03 0.145E-02 2.32 0.0 T 2 -168.5511382 0.170767E-06 0.114E-02 2.32 1.0 T 3 -168.5511380 0.201919E-06 0.121E-02 2.32 1.0 T 4 -168.5511386 -0.519627E-06 0.245E-03 2.32 3.6 T 5 -168.5511387 -0.120982E-06 0.808E-04 2.32 11.0 T 6 -168.5511387 -0.304397E-08 0.295E-04 2.32 30.2 T SCC iter. ... 0 min, 0.106 sec gradient ... 0 min, 0.107 sec * total energy : -165.8051332 Eh change -0.1884766E-04 Eh gradient norm : 0.0008371 Eh/α predicted -0.8773451E-05 ( -53.45%) displ. norm : 0.1398940 α lambda -0.1506391E-04 maximum displ.: 0.0650043 α in ANC's #6, #3, #20, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -168.5510832 -0.168551E+03 0.153E-02 2.32 0.0 T 2 -168.5510825 0.692444E-06 0.161E-02 2.32 1.0 T 3 -168.5510835 -0.101305E-05 0.977E-03 2.32 1.0 T 4 -168.5510835 -0.177056E-07 0.487E-03 2.32 1.8 T 5 -168.5510837 -0.227167E-06 0.143E-03 2.32 6.2 T 6 -168.5510837 -0.165981E-07 0.351E-04 2.32 25.4 T 7 -168.5510837 -0.137328E-08 0.252E-04 2.32 35.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8051494 Eh change -0.1618265E-04 Eh gradient norm : 0.0009897 Eh/α predicted -0.7601098E-05 ( -53.03%) displ. norm : 0.1374422 α lambda -0.1300958E-04 maximum displ.: 0.0671358 α in ANC's #6, #3, #20, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -168.5510661 -0.168551E+03 0.144E-02 2.32 0.0 T 2 -168.5510654 0.620069E-06 0.165E-02 2.32 1.0 T 3 -168.5510667 -0.120753E-05 0.860E-03 2.32 1.0 T 4 -168.5510666 0.775787E-07 0.456E-03 2.32 2.0 T 5 -168.5510668 -0.223041E-06 0.191E-03 2.32 4.7 T 6 -168.5510668 -0.285644E-07 0.283E-04 2.32 31.5 T 7 -168.5510668 0.846399E-10 0.332E-04 2.32 26.8 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8051636 Eh change -0.1428535E-04 Eh gradient norm : 0.0009337 Eh/α predicted -0.6562267E-05 ( -54.06%) displ. norm : 0.1480813 α lambda -0.1276433E-04 maximum displ.: 0.0743390 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -168.5514054 -0.168551E+03 0.144E-02 2.32 0.0 T 2 -168.5514051 0.324201E-06 0.149E-02 2.32 1.0 T 3 -168.5514060 -0.932678E-06 0.951E-03 2.32 1.0 T 4 -168.5514060 -0.581895E-08 0.507E-03 2.32 1.8 T 5 -168.5514063 -0.211952E-06 0.223E-03 2.32 4.0 T 6 -168.5514063 -0.412098E-07 0.303E-04 2.32 29.4 T 7 -168.5514063 0.328839E-09 0.388E-04 2.32 22.9 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8051781 Eh change -0.1450684E-04 Eh gradient norm : 0.0006815 Eh/α predicted -0.6447279E-05 ( -55.56%) displ. norm : 0.1698431 α lambda -0.1318731E-04 maximum displ.: 0.0866281 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -168.5514272 -0.168551E+03 0.148E-02 2.32 0.0 T 2 -168.5514275 -0.227128E-06 0.118E-02 2.32 1.0 T 3 -168.5514275 -0.799104E-07 0.126E-02 2.32 1.0 T 4 -168.5514279 -0.314204E-06 0.426E-03 2.32 2.1 T 5 -168.5514281 -0.270881E-06 0.220E-03 2.32 4.0 T 6 -168.5514282 -0.333271E-07 0.297E-04 2.32 30.0 T 7 -168.5514282 0.866294E-09 0.383E-04 2.32 23.2 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.107 sec * total energy : -165.8051936 Eh change -0.1547559E-04 Eh gradient norm : 0.0005637 Eh/α predicted -0.6679102E-05 ( -56.84%) displ. norm : 0.1992473 α lambda -0.1451746E-04 maximum displ.: 0.1017983 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -168.5515632 -0.168552E+03 0.169E-02 2.32 0.0 T 2 -168.5515637 -0.432940E-06 0.108E-02 2.32 1.0 T 3 -168.5515630 0.631772E-06 0.138E-02 2.32 1.0 T 4 -168.5515638 -0.778560E-06 0.315E-03 2.32 2.8 T 5 -168.5515640 -0.171949E-06 0.130E-03 2.32 6.8 T 6 -168.5515640 -0.100405E-07 0.262E-04 2.32 34.0 T 7 -168.5515640 0.786940E-09 0.277E-04 2.32 32.2 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8052106 Eh change -0.1700365E-04 Eh gradient norm : 0.0007622 Eh/α predicted -0.7391079E-05 ( -56.53%) displ. norm : 0.2300889 α lambda -0.1560729E-04 maximum displ.: 0.1171873 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -168.5515919 -0.168552E+03 0.196E-02 2.31 0.0 T 2 -168.5515920 -0.925706E-07 0.137E-02 2.31 1.0 T 3 -168.5515916 0.468180E-06 0.149E-02 2.31 1.0 T 4 -168.5515923 -0.703030E-06 0.468E-03 2.31 1.9 T 5 -168.5515927 -0.402904E-06 0.159E-03 2.31 5.6 T 6 -168.5515927 -0.507160E-07 0.402E-04 2.31 22.2 T 7 -168.5515927 -0.101178E-08 0.269E-04 2.31 33.1 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.107 sec * total energy : -165.8052286 Eh change -0.1798575E-04 Eh gradient norm : 0.0008760 Eh/α predicted -0.7990391E-05 ( -55.57%) displ. norm : 0.2680931 α lambda -0.1736927E-04 maximum displ.: 0.1358454 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -168.5514570 -0.168551E+03 0.234E-02 2.31 0.0 T 2 -168.5514569 0.102565E-06 0.171E-02 2.31 1.0 T 3 -168.5514561 0.723448E-06 0.188E-02 2.31 1.0 T 4 -168.5514574 -0.120364E-05 0.557E-03 2.31 1.6 T 5 -168.5514576 -0.288225E-06 0.139E-03 2.31 6.4 T 6 -168.5514577 -0.227871E-07 0.428E-04 2.31 20.8 T 7 -168.5514577 0.736549E-09 0.456E-04 2.31 19.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8052485 Eh change -0.1990914E-04 Eh gradient norm : 0.0008668 Eh/α predicted -0.8966765E-05 ( -54.96%) displ. norm : 0.2985037 α lambda -0.1880185E-04 maximum displ.: 0.1505541 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -168.5513922 -0.168551E+03 0.250E-02 2.30 0.0 T 2 -168.5513918 0.392193E-06 0.193E-02 2.30 1.0 T 3 -168.5513912 0.625559E-06 0.207E-02 2.30 1.0 T 4 -168.5513925 -0.133986E-05 0.426E-03 2.30 2.1 T 5 -168.5513929 -0.389189E-06 0.116E-03 2.30 7.7 T 6 -168.5513929 -0.208705E-07 0.399E-04 2.30 22.3 T 7 -168.5513929 -0.226859E-08 0.324E-04 2.30 27.5 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8052702 Eh change -0.2167687E-04 Eh gradient norm : 0.0007806 Eh/α predicted -0.9776465E-05 ( -54.90%) displ. norm : 0.3305469 α lambda -0.2019811E-04 maximum displ.: 0.1675116 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -168.5511446 -0.168551E+03 0.282E-02 2.29 0.0 T 2 -168.5511442 0.375271E-06 0.213E-02 2.29 1.0 T 3 -168.5511431 0.105119E-05 0.234E-02 2.29 1.0 T 4 -168.5511452 -0.205128E-05 0.579E-03 2.29 1.5 T 5 -168.5511456 -0.438194E-06 0.170E-03 2.29 5.2 T 6 -168.5511456 -0.291884E-07 0.448E-04 2.29 19.9 T 7 -168.5511456 0.522391E-10 0.507E-04 2.29 17.6 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8052924 Eh change -0.2221031E-04 Eh gradient norm : 0.0009253 Eh/α predicted -0.1058999E-04 ( -52.32%) displ. norm : 0.3208191 α lambda -0.2028972E-04 maximum displ.: 0.1596337 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -168.5517560 -0.168552E+03 0.266E-02 2.29 0.0 T 2 -168.5517556 0.366296E-06 0.203E-02 2.29 1.0 T 3 -168.5517547 0.886887E-06 0.214E-02 2.29 1.0 T 4 -168.5517568 -0.207446E-05 0.475E-03 2.29 1.9 T 5 -168.5517572 -0.383579E-06 0.217E-03 2.29 4.1 T 6 -168.5517572 -0.341390E-07 0.414E-04 2.29 21.5 T 7 -168.5517572 0.162856E-09 0.485E-04 2.29 18.4 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8053122 Eh change -0.1978909E-04 Eh gradient norm : 0.0013343 Eh/α predicted -0.1060942E-04 ( -46.39%) displ. norm : 0.3289523 α lambda -0.2068093E-04 maximum displ.: 0.1654305 α in ANC's #6, #3, #4, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -168.5508916 -0.168551E+03 0.273E-02 2.28 0.0 T 2 -168.5508920 -0.373051E-06 0.187E-02 2.28 1.0 T 3 -168.5508902 0.178273E-05 0.242E-02 2.28 1.0 T 4 -168.5508924 -0.227355E-05 0.306E-03 2.28 2.9 T 5 -168.5508928 -0.370219E-06 0.179E-03 2.28 5.0 T 6 -168.5508928 -0.277517E-07 0.561E-04 2.28 15.9 T 7 -168.5508928 0.429424E-09 0.349E-04 2.28 25.5 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8053307 Eh change -0.1854218E-04 Eh gradient norm : 0.0014324 Eh/α predicted -0.1084207E-04 ( -41.53%) displ. norm : 0.2479451 α lambda -0.1793885E-04 maximum displ.: 0.1240309 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -168.5516181 -0.168552E+03 0.211E-02 2.28 0.0 T 2 -168.5516183 -0.191854E-06 0.159E-02 2.27 1.0 T 3 -168.5516179 0.402528E-06 0.174E-02 2.27 1.0 T 4 -168.5516190 -0.110896E-05 0.357E-03 2.27 2.5 T 5 -168.5516193 -0.270610E-06 0.137E-03 2.27 6.5 T 6 -168.5516193 -0.145286E-07 0.322E-04 2.27 27.7 T 7 -168.5516193 0.345835E-09 0.272E-04 2.27 32.7 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8053513 Eh change -0.2051846E-04 Eh gradient norm : 0.0007295 Eh/α predicted -0.9214841E-05 ( -55.09%) displ. norm : 0.3831825 α lambda -0.2405457E-04 maximum displ.: 0.1913135 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -168.5513680 -0.168551E+03 0.325E-02 2.27 0.0 T 2 -168.5513680 0.489138E-07 0.265E-02 2.26 1.0 T 3 -168.5513685 -0.528305E-06 0.243E-02 2.26 1.0 T 4 -168.5513703 -0.180614E-05 0.522E-03 2.26 1.7 T 5 -168.5513709 -0.637370E-06 0.224E-03 2.26 4.0 T 6 -168.5513710 -0.598617E-07 0.597E-04 2.26 14.9 T 7 -168.5513710 -0.850349E-09 0.433E-04 2.26 20.6 T SCC iter. ... 0 min, 0.126 sec gradient ... 0 min, 0.107 sec * total energy : -165.8053773 Eh change -0.2605515E-04 Eh gradient norm : 0.0010031 Eh/α predicted -0.1281412E-04 ( -50.82%) displ. norm : 0.3444461 α lambda -0.1667180E-04 maximum displ.: 0.1734278 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -168.5514859 -0.168551E+03 0.294E-02 2.25 0.0 T 2 -168.5514857 0.221184E-06 0.236E-02 2.25 1.0 T 3 -168.5514859 -0.223578E-06 0.222E-02 2.25 1.0 T 4 -168.5514875 -0.151427E-05 0.418E-03 2.25 2.1 T 5 -168.5514880 -0.542886E-06 0.189E-03 2.25 4.7 T 6 -168.5514881 -0.829232E-07 0.520E-04 2.25 17.1 T 7 -168.5514881 0.494538E-09 0.398E-04 2.25 22.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8053950 Eh change -0.1772657E-04 Eh gradient norm : 0.0009918 Eh/α predicted -0.8776157E-05 ( -50.49%) displ. norm : 0.2864198 α lambda -0.1203771E-04 maximum displ.: 0.1464627 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -168.5516502 -0.168552E+03 0.249E-02 2.24 0.0 T 2 -168.5516495 0.672984E-06 0.210E-02 2.23 1.0 T 3 -168.5516501 -0.609165E-06 0.176E-02 2.24 1.0 T 4 -168.5516509 -0.816876E-06 0.283E-03 2.24 3.1 T 5 -168.5516513 -0.375989E-06 0.247E-03 2.24 3.6 T 6 -168.5516514 -0.133023E-06 0.484E-04 2.24 18.4 T 7 -168.5516514 -0.177025E-08 0.343E-04 2.24 26.0 T SCC iter. ... 0 min, 0.125 sec gradient ... 0 min, 0.107 sec * total energy : -165.8054084 Eh change -0.1340172E-04 Eh gradient norm : 0.0007745 Eh/α predicted -0.6242866E-05 ( -53.42%) displ. norm : 0.2689597 α lambda -0.1113453E-04 maximum displ.: 0.1393813 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -168.5517597 -0.168552E+03 0.240E-02 2.23 0.0 T 2 -168.5517592 0.486043E-06 0.179E-02 2.22 1.0 T 3 -168.5517584 0.776471E-06 0.193E-02 2.23 1.0 T 4 -168.5517600 -0.155861E-05 0.288E-03 2.23 3.1 T 5 -168.5517604 -0.431570E-06 0.122E-03 2.23 7.3 T 6 -168.5517604 -0.770544E-08 0.429E-04 2.23 20.8 T 7 -168.5517604 -0.267551E-08 0.344E-04 2.23 25.9 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.107 sec * total energy : -165.8054210 Eh change -0.1257193E-04 Eh gradient norm : 0.0005484 Eh/α predicted -0.5750435E-05 ( -54.26%) displ. norm : 0.2281930 α lambda -0.9956675E-05 maximum displ.: 0.1196950 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -168.5520140 -0.168552E+03 0.216E-02 2.22 0.0 T 2 -168.5520135 0.440533E-06 0.159E-02 2.22 1.0 T 3 -168.5520125 0.103723E-05 0.184E-02 2.22 1.0 T 4 -168.5520141 -0.158425E-05 0.357E-03 2.22 2.5 T 5 -168.5520144 -0.376794E-06 0.656E-04 2.22 13.6 T 6 -168.5520145 -0.166426E-07 0.360E-04 2.22 24.8 T SCC iter. ... 0 min, 0.109 sec gradient ... 0 min, 0.107 sec * total energy : -165.8054322 Eh change -0.1114865E-04 Eh gradient norm : 0.0006125 Eh/α predicted -0.5095434E-05 ( -54.30%) displ. norm : 0.2030046 α lambda -0.8648862E-05 maximum displ.: 0.1070880 α in ANC's #3, #6, #4, ... * RMSD in coord.: 0.3990624 α energy gain -0.4885078E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.0024139782291984E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010044 0.010059 0.010133 0.010197 0.010253 0.010319 0.010407 0.010463 0.010532 0.010593 0.010650 Highest eigenvalues 2.018866 2.020035 2.022175 2.029267 2.032161 2.032312 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -168.5519106 -0.168552E+03 0.209E-02 2.22 0.0 T 2 -168.5519104 0.189606E-06 0.138E-02 2.21 1.0 T 3 -168.5519080 0.244891E-05 0.194E-02 2.22 1.0 T 4 -168.5519107 -0.272938E-05 0.291E-03 2.22 3.1 T 5 -168.5519109 -0.217042E-06 0.540E-04 2.22 16.5 T 6 -168.5519109 -0.930905E-08 0.295E-04 2.22 30.2 T SCC iter. ... 0 min, 0.108 sec gradient ... 0 min, 0.107 sec * total energy : -165.8054419 Eh change -0.9739051E-05 Eh gradient norm : 0.0006645 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0220467 α lambda -0.4442961E-06 maximum displ.: 0.0091702 α in ANC's #16, #11, #7, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -168.5522259 -0.168552E+03 0.372E-03 2.22 0.0 T 2 -168.5522258 0.182505E-07 0.342E-03 2.22 2.6 T 3 -168.5522259 -0.330093E-07 0.231E-03 2.22 3.9 T 4 -168.5522259 -0.653904E-08 0.955E-04 2.22 9.3 T 5 -168.5522259 -0.111698E-07 0.253E-04 2.22 35.2 T SCC iter. ... 0 min, 0.092 sec gradient ... 0 min, 0.107 sec * total energy : -165.8054461 Eh change -0.4191862E-05 Eh gradient norm : 0.0002815 Eh/α predicted -0.1780283E-05 ( -57.53%) displ. norm : 0.0678919 α lambda -0.6961874E-05 maximum displ.: 0.0305009 α in ANC's #16, #11, #7, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 44 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0198539 Eh -12.4585 kcal/mol total RMSD : 0.8194053 a0 0.4336 Å total power (kW/mol): -1.1846913 (step) -4.2590 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 12.239 sec optimizer setup ... 0 min, 0.001 sec ( 0.011%) model hessian ... 0 min, 0.622 sec ( 5.081%) ANC generation ... 0 min, 0.053 sec ( 0.432%) coordinate transformation ... 0 min, 0.004 sec ( 0.034%) single point calculation ... 0 min, 11.484 sec ( 93.831%) optimization log ... 0 min, 0.037 sec ( 0.300%) hessian update ... 0 min, 0.005 sec ( 0.043%) rational function ... 0 min, 0.019 sec ( 0.158%) ================ final structure: ================ 126 xtb: 6.5.1 (b24c23e) N -3.44992655330923 -3.44283927910273 1.85016253530948 C -2.97160377818572 -4.29444691677656 0.77786474694902 C -2.56403164865236 -5.64582898306164 1.36487667739419 N -3.48907628608534 -6.01403445731848 2.44385964456014 C -4.76074478026401 -6.50954615193266 1.89837331361237 C -5.85866219366279 -6.31176766614277 2.94177845174283 N -5.67066847808544 -5.01064679316077 3.55657819573469 Mo -3.91440936342557 -4.25085777889580 3.54774965088397 N -2.77143277074158 -5.12346267291730 4.86212355535901 C -1.99343257559399 -6.23682851701457 4.35124328314593 C -2.86673696012357 -6.99729591594610 3.34425913914945 H -1.66992241574073 -6.91856469194558 5.14062972325656 H -1.08482552506443 -5.87007353740163 3.85552483210757 H -3.66107622508963 -7.50781474710403 3.89543260084698 H -2.28799372603689 -7.73927361172200 2.78168958069045 H -6.83261449334689 -6.39215581582237 2.44677599144951 H -5.81188580739576 -7.10614905636877 3.70430651976067 H -5.00742648252532 -5.90223613749675 1.02259486005720 H -4.67767995208341 -7.55988506341028 1.59319861127044 H -2.09623260456787 -3.86298206237859 0.27787339100656 H -3.75255722534098 -4.42770752951848 0.01110679745086 H -1.56611290078941 -5.54264181406878 1.79990025206517 H -2.53518722351132 -6.42194088024328 0.58969327179734 C -3.69314915207704 -1.67346326428975 0.07516404049121 C -3.47882531142711 -2.02500376738538 1.55196157448073 C -2.20489366927235 -1.30317855070120 2.10013495127291 C -0.95044593974873 -2.07279803240699 1.82449663602721 C -0.57480020712708 -3.10718220958386 2.67758244645667 C 0.56074315199955 -3.85389169776869 2.42178961948751 C 1.35901048463014 -3.58040294587886 1.31661762355105 C 2.58978338411692 -4.40547036010512 1.04919534134354 C 3.41332270660958 -4.62882250986748 2.29059636694878 C 3.81763851321992 -3.54481977667482 3.06230044666773 C 4.58160345385890 -3.73398863771430 4.19983566954015 C 4.95831293522366 -5.01171174481771 4.58051825226250 C 4.56227713579486 -6.09641116297307 3.81711450418074 C 3.79127793809175 -5.90619054461210 2.68243523719702 C 0.99074482774987 -2.54014941448090 0.47374703572314 C -0.15000394239744 -1.79731883890426 0.72260667730218 C -7.58583684478184 -5.33402958332648 5.11804289166974 C -6.86813032876521 -4.42658926441680 4.11291979406156 C -7.83761904862213 -3.95344638865148 2.99610076784127 C -8.80256731340876 -2.92777072649802 3.51092323995007 C -10.10377125650033 -3.27101635900239 3.85766434681966 C -10.97678191957499 -2.32229322719969 4.35548849881232 C -10.57495193565636 -1.00242596149242 4.52228512626686 C -11.53563599354384 0.01279851242567 5.08528336897065 C -11.82729920097580 -0.30393006825744 6.53011809044099 C -13.06239090838771 -0.80038859757960 6.92364144136138 C -13.30748295172022 -1.11265721095879 8.25041858498796 C -12.31741378770316 -0.93382479373990 9.20086697489395 C -11.08082984242704 -0.44058545875950 8.81747611892846 C -10.83864406917836 -0.13035264491084 7.49187691928053 C -9.27451898599801 -0.65806888267162 4.17963194072187 C -8.40243504713287 -1.60805667434876 3.67970647678512 C -3.55608428097822 -6.35409711843722 6.87207088704759 C -2.95616890186533 -5.06602116750881 6.29166511843594 C -1.68514802068271 -4.60162021656850 7.06665178755724 C -0.52410469493103 -5.55144651424591 7.04679809836047 C -0.45360932306464 -6.61956952495591 7.93373695625925 C 0.61652493700323 -7.49660209647244 7.90342505749929 C 1.65028185843337 -7.32767922019114 6.99238495420031 C 2.81333503498498 -8.27799117830244 6.94616853853795 C 4.13326607241523 -7.63097266361117 7.28769426136236 C 5.31293534574349 -8.13923716466471 6.75617531988432 C 6.53592700661195 -7.57959453916267 7.08060718189166 C 6.59682702946025 -6.49913072738100 7.94514925511442 C 5.42796591450188 -5.98903223828149 8.48445407696585 C 4.20593504550513 -6.55209454358665 8.15932897974910 C 1.59660198065726 -6.24298534918643 6.12345549658287 C 0.52915491304276 -5.36698847060656 6.15613464257532 H -4.55891840178596 -2.19973223353456 -0.32020662854590 H -2.82380060407882 -1.91987658412780 -0.52720467515509 H -3.87899913035257 -0.60569698835862 -0.01490403391267 H -4.34279380937842 -1.60756285948787 2.09640637852235 H -2.14874387926312 -0.31088466519728 1.65183971793947 H -2.30902636879171 -1.18891037652341 3.18264954555775 H -1.18408577108064 -3.31824735302230 3.55673203444138 H 0.85547008607838 -4.64989724966385 3.09114945404593 H 3.20560963727125 -3.90306432337741 0.29770033228300 H 2.29148523751046 -5.37304536588044 0.63409640649988 H 3.52926339639183 -2.54564241571425 2.76679300369282 H 4.88815402825326 -2.88310234916085 4.79140586297224 H 5.55258992500932 -5.16570352447550 5.46899063723833 H 4.85570564001845 -7.09317994983204 4.11220806207324 H 3.48595372014248 -6.76088258364816 2.09420353911933 H 1.60409691780692 -2.30409819763349 -0.38469824270719 H -0.41392414746839 -0.98821715634939 0.05636402112758 H -6.88716350929754 -5.66936611513909 5.88237484417195 H -8.38854769199673 -4.78085163370095 5.59903790155926 H -8.01580764957848 -6.20398371715403 4.62851169355961 H -6.54576964508476 -3.52247057323511 4.65360375384822 H -7.22809109936708 -3.52159903331759 2.19576464355224 H -8.38911541858517 -4.80564368121298 2.59830646885086 H -10.44207413419285 -4.28958454211138 3.73092955185164 H -11.98583057603005 -2.60641730549175 4.61801590078069 H -11.10327638749437 1.01284345875413 5.00789693943603 H -12.46558908311088 -0.00486669417791 4.51241231249332 H -13.84459324131834 -0.93878596657833 6.18971862294653 H -14.27522146153154 -1.49537909667443 8.54248809695694 H -12.50924577699030 -1.17505017357268 10.23647694262353 H -10.30542784188248 -0.29577312605783 9.55628457844067 H -9.87334038808156 0.25545369998492 7.19645892463323 H -8.94537034094790 0.36544046636625 4.29437364927375 H -7.39889727658379 -1.31814473975585 3.39875217147243 H -4.43349054198098 -6.63130751942153 6.28889472756410 H -2.84856620396098 -7.17774872730739 6.85938686628956 H -3.86332591515697 -6.18632158795183 7.90131729388706 H -3.70498060809662 -4.27371654636293 6.46237028320894 H -1.36870651960749 -3.64847127507693 6.63411991203527 H -1.98677379633648 -4.42632989405054 8.10141917017072 H -1.23329469454244 -6.76277111105429 8.66793455191378 H 0.65095811524782 -8.31853204667692 8.60550256906137 H 2.88562056523264 -8.71344591600417 5.94526912260718 H 2.64146138911302 -9.10049684687666 7.64829644009761 H 5.27540303165030 -8.98656329592952 6.08461400214360 H 7.44395548027401 -7.98489310532640 6.65664605326471 H 7.55091053507035 -6.05857822720694 8.19730063120730 H 5.46855768168621 -5.14854307375277 9.16296062510283 H 3.29950727903812 -6.14749506605419 8.58638184698163 H 2.40890520158623 -6.08117499954240 5.42926719254536 H 0.51764186773084 -4.51904448970136 5.48653084181630 N -4.26408644008696 -2.25264914708757 4.84736647416386 H -4.85790401973291 -2.40406969698226 5.66545912153559 H -4.68745446691515 -1.48580222337878 4.32177451445392 H -3.36847271638310 -1.90901365460615 5.20090310616490 Bond Distances (Angstroems) --------------------------- N1-C2=1.4505 N1-Mo8=1.9366 N1-C25=1.4491 C2-N1=1.4505 C2-C3=1.5287 C2-H20=1.0966 C2-H21=1.1025 C3-C2=1.5287 C3-N4=1.4682 C3-H22=1.0935 C3-H23=1.0973 N4-C3=1.4682 N4-C5=1.4698 N4-Mo8=2.1233 N4-C11=1.4713 C5-N4=1.4698 C5-C6=1.5275 C5-H18=1.0939 C5-H19=1.0969 C6-C5=1.5275 C6-N7=1.4513 C6-H16=1.0955 C6-H17=1.1021 N7-C6=1.4513 N7-Mo8=1.9136 N7-C41=1.4438 Mo8-N1=1.9366 Mo8-N4=2.1233 Mo8-N7=1.9136 Mo8-N9=1.9482 Mo8-N123=2.4092 N9-Mo8=1.9482 N9-C10=1.4512 N9-C57=1.4426 C10-N9=1.4512 C10-C11=1.5346 C10-H12=1.0920 C10-H13=1.0981 C11-N4=1.4713 C11-C10=1.5346 C11-H14=1.0933 C11-H15=1.0963 H12-C10=1.0920 H13-C10=1.0981 H14-C11=1.0933 H15-C11=1.0963 H16-C6=1.0955 H17-C6=1.1021 H18-C5=1.0939 H19-C5=1.0969 H20-C2=1.0966 H21-C2=1.1025 H22-C3=1.0935 H23-C3=1.0973 C24-C25=1.5331 C24-H72=1.0876 C24-H73=1.0860 C24-H74=1.0876 C25-N1=1.4491 C25-C24=1.5331 C25-C26=1.5635 C25-H75=1.1032 C26-C25=1.5635 C26-C27=1.4973 C26-H76=1.0903 C26-H77=1.0935 C27-C26=1.4973 C27-C28=1.3924 C27-C39=1.3895 C28-C27=1.3924 C28-C29=1.3829 C28-H78=1.0903 C29-C28=1.3829 C29-C30=1.3905 C29-H79=1.0810 C30-C29=1.3905 C30-C31=1.5057 C30-C38=1.3886 C31-C30=1.5057 C31-C32=1.5064 C31-H80=1.0938 C31-H81=1.0943 C32-C31=1.5064 C32-C33=1.3907 C32-C37=1.3885 C33-C32=1.3907 C33-C34=1.3833 C33-H82=1.0811 C34-C33=1.3833 C34-C35=1.3854 C34-H83=1.0807 C35-C34=1.3854 C35-C36=1.3843 C35-H84=1.0799 C36-C35=1.3843 C36-C37=1.3850 C36-H85=1.0802 C37-C32=1.3885 C37-C36=1.3850 C37-H86=1.0815 C38-C30=1.3886 C38-C39=1.3838 C38-H87=1.0811 C39-C27=1.3895 C39-C38=1.3838 C39-H88=1.0808 C40-C41=1.5326 C40-H89=1.0885 C40-H90=1.0871 C40-H91=1.0869 C41-N7=1.4438 C41-C40=1.5326 C41-C42=1.5528 C41-H92=1.1017 C42-C41=1.5528 C42-C43=1.4994 C42-H93=1.0948 C42-H94=1.0902 C43-C42=1.4994 C43-C44=1.3897 C43-C55=1.3893 C44-C43=1.3897 C44-C45=1.3820 C44-H95=1.0807 C45-C44=1.3820 C45-C46=1.3897 C45-H96=1.0807 C46-C45=1.3897 C46-C47=1.5068 C46-C54=1.3882 C47-C46=1.5068 C47-C48=1.5076 C47-H97=1.0923 C47-H98=1.0924 C48-C47=1.5076 C48-C49=1.3881 C48-C53=1.3902 C49-C48=1.3881 C49-C50=1.3849 C49-H99=1.0815 C50-C49=1.3849 C50-C51=1.3840 C50-H100=1.0809 C51-C50=1.3840 C51-C52=1.3854 C51-H101=1.0805 C52-C51=1.3854 C52-C53=1.3828 C52-H102=1.0808 C53-C48=1.3902 C53-C52=1.3828 C53-H103=1.0807 C54-C46=1.3882 C54-C55=1.3831 C54-H104=1.0812 C55-C43=1.3893 C55-C54=1.3831 C55-H105=1.0817 C56-C57=1.5349 C56-H106=1.0894 C56-H107=1.0859 C56-H108=1.0871 C57-N9=1.4426 C57-C56=1.5349 C57-C58=1.5594 C57-H109=1.1035 C58-C57=1.5594 C58-C59=1.5002 C58-H110=1.0935 C58-H111=1.0920 C59-C58=1.5002 C59-C60=1.3902 C59-C71=1.3916 C60-C59=1.3902 C60-C61=1.3839 C60-H112=1.0805 C61-C60=1.3839 C61-C62=1.3882 C61-H113=1.0815 C62-C61=1.3882 C62-C63=1.5026 C62-C70=1.3909 C63-C62=1.5026 C63-C64=1.5091 C63-H114=1.0939 C63-H115=1.0950 C64-C63=1.5091 C64-C65=1.3901 C64-C69=1.3889 C65-C64=1.3901 C65-C66=1.3835 C65-H116=1.0818 C66-C65=1.3835 C66-C67=1.3851 C66-H117=1.0810 C67-C66=1.3851 C67-C68=1.3847 C67-H118=1.0807 C68-C67=1.3847 C68-C69=1.3842 C68-H119=1.0809 C69-C64=1.3889 C69-C68=1.3842 C69-H120=1.0806 C70-C62=1.3909 C70-C71=1.3813 C70-H121=1.0807 C71-C59=1.3916 C71-C70=1.3813 C71-H122=1.0805 H72-C24=1.0876 H73-C24=1.0860 H74-C24=1.0876 H75-C25=1.1032 H76-C26=1.0903 H77-C26=1.0935 H78-C28=1.0903 H79-C29=1.0810 H80-C31=1.0938 H81-C31=1.0943 H82-C33=1.0811 H83-C34=1.0807 H84-C35=1.0799 H85-C36=1.0802 H86-C37=1.0815 H87-C38=1.0811 H88-C39=1.0808 H89-C40=1.0885 H90-C40=1.0871 H91-C40=1.0869 H92-C41=1.1017 H93-C42=1.0948 H94-C42=1.0902 H95-C44=1.0807 H96-C45=1.0807 H97-C47=1.0923 H98-C47=1.0924 H99-C49=1.0815 H100-C50=1.0809 H101-C51=1.0805 H102-C52=1.0808 H103-C53=1.0807 H104-C54=1.0812 H105-C55=1.0817 H106-C56=1.0894 H107-C56=1.0859 H108-C56=1.0871 H109-C57=1.1035 H110-C58=1.0935 H111-C58=1.0920 H112-C60=1.0805 H113-C61=1.0815 H114-C63=1.0939 H115-C63=1.0950 H116-C65=1.0818 H117-C66=1.0810 H118-C67=1.0807 H119-C68=1.0809 H120-C69=1.0806 H121-C70=1.0807 H122-C71=1.0805 N123-Mo8=2.4092 N123-H124=1.0222 N123-H125=1.0215 N123-H126=1.0223 H124-N123=1.0222 H125-N123=1.0215 H126-N123=1.0223 C H Rav=1.0883 sigma=0.0072 Rmin=1.0799 Rmax=1.1035 63 C C Rav=1.4320 sigma=0.0651 Rmin=1.3813 Rmax=1.5635 54 N H Rav=1.0220 sigma=0.0003 Rmin=1.0215 Rmax=1.0223 3 N C Rav=1.4553 sigma=0.0106 Rmin=1.4426 Rmax=1.4713 9 Mo N Rav=2.0662 sigma=0.1870 Rmin=1.9136 Rmax=2.4092 5 selected bond angles (degree) -------------------- Mo8-N1-C2=118.83 C25-N1-C2=115.40 C25-N1-Mo8=125.72 C3-C2-N1=108.85 H20-C2-N1=111.67 H20-C2-C3=108.06 H21-C2-N1=110.58 H21-C2-C3=110.43 H21-C2-H20=107.21 N4-C3-C2=109.63 H22-C3-C2=108.22 H22-C3-N4=107.84 H23-C3-C2=111.16 H23-C3-N4=111.00 H23-C3-H22=108.89 C5-N4-C3=110.91 Mo8-N4-C3=107.46 Mo8-N4-C5=107.43 C11-N4-C3=110.54 C11-N4-C5=111.58 C11-N4-Mo8=108.75 C6-C5-N4=108.95 H18-C5-N4=107.76 H18-C5-C6=108.23 H19-C5-N4=111.13 H19-C5-C6=111.62 H19-C5-H18=109.02 N7-C6-C5=108.20 H16-C6-C5=108.72 H16-C6-N7=111.86 H17-C6-C5=110.41 H17-C6-N7=110.34 H17-C6-H16=107.31 Mo8-N7-C6=118.22 C41-N7-C6=114.74 C41-N7-Mo8=127.04 N4-Mo8-N1= 80.95 N7-Mo8-N1=112.94 N7-Mo8-N4= 81.75 N9-Mo8-N1=129.61 N9-Mo8-N4= 82.03 N9-Mo8-N7=110.95 N123-Mo8-N1= 99.30 N123-Mo8-N4=176.65 N123-Mo8-N7=101.16 N123-Mo8-N9= 95.32 C10-N9-Mo8=114.88 C57-N9-Mo8=125.14 C57-N9-C10=116.62 C11-C10-N9=107.83 H12-C10-N9=112.54 H12-C10-C11=109.48 H13-C10-N9=110.26 H13-C10-C11=109.89 H13-C10-H12=106.84 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=344.07 C3-C2-N1-C25=161.49 H20-C2-N1-Mo8=224.84 H20-C2-N1-C25= 42.26 H21-C2-N1-Mo8=105.55 H21-C2-N1-C25=282.96 N4-C3-C2-N1= 36.95 N4-C3-C2-H20=158.40 N4-C3-C2-H21=275.38 H22-C3-C2-N1=279.58 H22-C3-C2-H20= 41.03 H22-C3-C2-H21=158.01 H23-C3-C2-N1=160.04 H23-C3-C2-H20=281.50 H23-C3-C2-H21= 38.48 C5-N4-C3-C2= 77.19 C5-N4-C3-H22=194.80 C5-N4-C3-H23=314.00 Mo8-N4-C3-C2=320.04 Mo8-N4-C3-H22= 77.65 Mo8-N4-C3-H23=196.85 C11-N4-C3-C2=201.50 C11-N4-C3-H22=319.11 C11-N4-C3-H23= 78.31 C6-C5-N4-C3=204.10 C6-C5-N4-Mo8=321.27 C6-C5-N4-C11= 80.39 H18-C5-N4-C3=321.31 H18-C5-N4-Mo8= 78.49 H18-C5-N4-C11=197.60 H19-C5-N4-C3= 80.71 H19-C5-N4-Mo8=197.88 H19-C5-N4-C11=316.99 N7-C6-C5-N4= 41.50 N7-C6-C5-H18=284.58 N7-C6-C5-H19=164.60 H16-C6-C5-N4=163.18 H16-C6-C5-H18= 46.26 H16-C6-C5-H19=286.28 H17-C6-C5-N4=280.65 H17-C6-C5-H18=163.73 H17-C6-C5-H19= 43.75 Mo8-N7-C6-C5=335.08 Mo8-N7-C6-H16=215.36 Mo8-N7-C6-H17= 95.98 C41-N7-C6-C5=154.85 C41-N7-C6-H16= 35.13 C41-N7-C6-H17=275.75 N4-Mo8-N1-C2=355.18 N4-Mo8-N1-C25=178.05 N7-Mo8-N1-C2=278.20 N7-Mo8-N1-C25=101.07 N9-Mo8-N1-C2= 66.87 N9-Mo8-N1-C25=249.74 N123-Mo8-N1-C2=171.79 N123-Mo8-N1-C25=354.67 N1-Mo8-N4-C3= 25.14 N1-Mo8-N4-C5=265.74 N1-Mo8-N4-C11=144.83 N7-Mo8-N4-C3=140.10 N7-Mo8-N4-C5= 20.70 N7-Mo8-N4-C11=259.79 N9-Mo8-N4-C3=252.75 N9-Mo8-N4-C5=133.35 N9-Mo8-N4-C11= 12.43 N123-Mo8-N4-C3=290.60 N123-Mo8-N4-C5=171.19 N123-Mo8-N4-C11= 50.28 N1-Mo8-N7-C6= 79.31 N1-Mo8-N7-C41=259.57 N4-Mo8-N7-C6= 2.84 N4-Mo8-N7-C41=183.10 N9-Mo8-N7-C6=284.70 N9-Mo8-N7-C41=104.96 N123-Mo8-N7-C6=184.52 N123-Mo8-N7-C41= 4.78 C10-N9-Mo8-N1=303.45 C10-N9-Mo8-N4= 14.66 C10-N9-Mo8-N7= 92.61 C10-N9-Mo8-N123=196.73 C57-N9-Mo8-N1=144.96 C57-N9-Mo8-N4=216.17 C57-N9-Mo8-N7=294.12 C57-N9-Mo8-N123= 38.23 C11-C10-N9-Mo8=322.30 C11-C10-N9-C57=122.71 H12-C10-N9-Mo8=201.45 H12-C10-N9-C57= 1.86 H13-C10-N9-Mo8= 82.28 H13-C10-N9-C57=242.69 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 312 : : # atomic orbitals 311 : : # shells 187 : : # electrons 312 : : 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 -168.5522259 -0.168552E+03 0.778E-05 2.22 0.0 T 2 -168.5522259 0.107178E-09 0.143E-04 2.22 62.5 T 3 -168.5522259 -0.213078E-09 0.328E-05 2.22 271.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7057619 -19.2048 ... ... ... ... 151 2.0000 -0.3958686 -10.7721 152 2.0000 -0.3940480 -10.7226 153 2.0000 -0.3776252 -10.2757 154 2.0000 -0.3686702 -10.0320 155 2.0000 -0.3565984 -9.7035 156 1.0000 -0.3297611 -8.9733 157 1.0000 -0.3160982 -8.6015 (HOMO) 158 -0.2345930 -6.3836 (LUMO) 159 -0.2337542 -6.3608 160 -0.2333805 -6.3506 161 -0.2300156 -6.2590 162 -0.2292540 -6.2383 ... ... ... 311 1.9264736 52.4220 ------------------------------------------------------------- HL-Gap 0.0815051 Eh 2.2179 eV Fermi-level -0.3092627 Eh -8.4155 eV transition dipole moment (au) for excitation: 156 157 X Y Z 0.0174 0.0483 -0.1392 total (au/Debye): 0.148 0.377 dE (eV) : 0.372 oscillator strength : 0.28351E-03 SCC (total) 0 d, 0 h, 0 min, 0.255 sec SCC setup ... 0 min, 0.004 sec ( 1.454%) Dispersion ... 0 min, 0.005 sec ( 1.860%) classical contributions ... 0 min, 0.000 sec ( 0.175%) integral evaluation ... 0 min, 0.018 sec ( 6.936%) iterations ... 0 min, 0.056 sec ( 22.018%) molecular gradient ... 0 min, 0.107 sec ( 41.900%) printout ... 0 min, 0.065 sec ( 25.640%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -165.805446092178 Eh :: :: total w/o Gsasa/hb -165.750903945742 Eh :: :: gradient norm 0.000281543003 Eh/a0 :: :: HOMO-LUMO gap 2.217867690111 eV :: ::.................................................:: :: SCC energy -168.552225899545 Eh :: :: -> isotropic ES 0.114982245194 Eh :: :: -> anisotropic ES 0.017094870480 Eh :: :: -> anisotropic XC 0.103580327677 Eh :: :: -> dispersion -0.171580715487 Eh :: :: -> Gsolv -0.098968743001 Eh :: :: -> Gelec -0.044426596566 Eh :: :: -> Gsasa -0.059066026307 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 2.739678735020 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000002 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00028 estimated CPU time 72.25 min estimated wall time 9.03 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -3.89 1.97 6.04 9.87 16.49 17.51 eigval : 18.78 21.42 24.27 26.19 29.92 34.72 eigval : 35.36 37.67 44.67 47.20 53.71 54.98 eigval : 57.49 60.33 62.43 71.86 90.27 93.13 eigval : 99.30 105.79 106.66 121.49 137.52 141.04 eigval : 147.48 155.42 157.93 162.36 164.88 174.31 eigval : 177.10 189.08 205.58 209.95 212.29 225.79 eigval : 227.75 232.86 241.75 246.56 252.17 260.07 eigval : 263.92 270.82 280.91 287.93 293.00 300.96 eigval : 313.50 314.01 318.24 330.81 335.02 345.76 eigval : 357.60 360.05 370.77 371.96 372.15 373.70 eigval : 376.03 379.79 384.61 385.28 386.00 389.70 eigval : 400.29 409.56 417.01 426.02 426.45 429.90 eigval : 441.33 444.94 450.29 462.50 485.02 491.00 eigval : 492.82 496.24 498.94 519.42 528.77 537.04 eigval : 555.14 572.70 573.63 576.56 582.90 588.01 eigval : 590.48 591.33 591.93 611.15 611.60 611.94 eigval : 646.69 649.31 652.43 656.52 661.30 670.08 eigval : 684.32 702.18 705.36 735.06 743.39 745.09 eigval : 753.74 764.17 786.54 793.28 804.40 814.38 eigval : 818.57 829.97 831.42 836.45 839.06 846.49 eigval : 859.65 863.21 870.97 872.54 876.88 877.05 eigval : 878.30 881.37 881.66 881.93 887.37 890.02 eigval : 895.26 901.49 902.21 902.63 904.26 910.69 eigval : 913.90 915.70 922.07 924.40 927.81 928.12 eigval : 928.43 929.34 930.02 931.68 933.51 933.65 eigval : 934.18 936.24 936.68 940.32 961.38 969.38 eigval : 983.05 986.82 986.99 987.46 988.40 993.16 eigval : 1017.20 1020.43 1020.78 1027.24 1034.35 1037.15 eigval : 1042.40 1056.65 1063.43 1065.24 1075.43 1080.35 eigval : 1084.14 1084.72 1086.15 1086.33 1088.81 1093.28 eigval : 1097.50 1112.87 1118.27 1120.55 1122.46 1122.77 eigval : 1135.00 1138.27 1140.13 1145.24 1148.69 1150.59 eigval : 1155.87 1159.20 1164.46 1181.25 1181.36 1182.16 eigval : 1189.92 1190.01 1195.17 1196.85 1198.26 1199.91 eigval : 1200.87 1201.38 1203.95 1204.75 1209.04 1210.03 eigval : 1212.85 1214.38 1217.79 1221.13 1225.11 1225.99 eigval : 1228.34 1231.37 1235.91 1242.22 1243.83 1247.15 eigval : 1256.13 1258.64 1261.79 1268.86 1274.74 1276.01 eigval : 1277.35 1283.58 1289.80 1292.73 1293.01 1298.10 eigval : 1302.17 1303.83 1305.13 1306.04 1306.14 1316.93 eigval : 1318.13 1322.59 1323.88 1324.04 1325.11 1326.04 eigval : 1326.98 1328.58 1329.78 1330.40 1331.72 1338.00 eigval : 1343.48 1394.36 1398.60 1404.83 1416.03 1418.48 eigval : 1418.80 1438.99 1439.49 1439.67 1440.38 1452.24 eigval : 1452.88 1456.09 1456.27 1457.76 1462.49 1464.00 eigval : 1467.66 1476.92 1478.70 1479.14 1480.58 1481.51 eigval : 1481.71 1487.23 1489.59 1495.07 1496.10 1499.27 eigval : 1499.58 1500.58 1505.16 1507.62 1517.83 1522.76 eigval : 1577.68 1580.36 1583.81 1589.48 1590.17 1591.76 eigval : 1602.14 1602.40 1603.33 1605.82 1608.98 1610.41 eigval : 2806.07 2819.95 2822.70 2828.75 2844.99 2885.84 eigval : 2912.23 2915.09 2916.26 2920.16 2928.38 2936.67 eigval : 2939.80 2940.90 2943.03 2949.72 2956.30 2956.74 eigval : 2957.96 2960.43 2963.18 2965.06 2968.01 2972.55 eigval : 2976.78 2977.43 2993.47 2993.79 3008.02 3021.43 eigval : 3030.34 3034.69 3037.26 3039.36 3044.47 3051.28 eigval : 3052.85 3053.08 3056.79 3060.13 3061.74 3062.41 eigval : 3063.34 3064.23 3065.43 3066.11 3067.81 3068.54 eigval : 3069.03 3070.65 3071.34 3072.69 3076.24 3076.41 eigval : 3076.79 3077.91 3079.45 3080.69 3081.66 3085.02 eigval : 3086.18 3086.54 3094.07 3330.73 3331.86 3339.56 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7057620 -19.2048 ... ... ... ... 145 2.0000 -0.4087955 -11.1239 146 2.0000 -0.4076470 -11.0926 147 2.0000 -0.4057084 -11.0399 148 2.0000 -0.4029559 -10.9650 149 2.0000 -0.4016548 -10.9296 150 2.0000 -0.3971294 -10.8064 151 2.0000 -0.3958685 -10.7721 152 2.0000 -0.3940480 -10.7226 153 2.0000 -0.3776253 -10.2757 154 2.0000 -0.3686703 -10.0320 155 2.0000 -0.3565985 -9.7035 156 1.0000 -0.3297615 -8.9733 157 1.0000 -0.3160984 -8.6015 (HOMO) 158 -0.2345933 -6.3836 (LUMO) 159 -0.2337544 -6.3608 160 -0.2333805 -6.3506 161 -0.2300155 -6.2590 162 -0.2292541 -6.2383 163 -0.2285399 -6.2189 164 -0.2278349 -6.1997 165 -0.2272847 -6.1847 166 -0.2258678 -6.1462 167 -0.2255432 -6.1373 168 -0.2242287 -6.1016 ... ... ... 311 1.9264732 52.4220 ------------------------------------------------------------- HL-Gap 0.0815052 Eh 2.2179 eV Fermi-level -0.3092629 Eh -8.4155 eV # Z covCN q C6AA α(0) 1 7 N 2.675 -0.259 26.725 7.678 2 6 C 3.867 0.013 20.319 6.410 3 6 C 3.891 -0.017 20.825 6.488 4 7 N 3.563 -0.063 22.446 7.037 5 6 C 3.888 -0.016 20.808 6.485 6 6 C 3.894 0.011 20.335 6.410 7 7 N 2.678 -0.248 26.468 7.641 8 42 Mo 5.093 0.261 379.696 40.077 9 7 N 2.676 -0.265 26.869 7.699 10 6 C 3.911 0.010 20.345 6.411 11 6 C 3.869 -0.017 20.830 6.490 12 1 H 0.924 0.054 2.266 2.354 13 1 H 0.923 0.051 2.302 2.373 14 1 H 0.924 0.084 1.935 2.175 15 1 H 0.924 0.064 2.148 2.292 16 1 H 0.924 0.054 2.272 2.357 17 1 H 0.923 0.047 2.353 2.399 18 1 H 0.924 0.087 1.908 2.160 19 1 H 0.924 0.067 2.122 2.278 20 1 H 0.924 0.052 2.293 2.368 21 1 H 0.923 0.045 2.388 2.417 22 1 H 0.924 0.086 1.922 2.168 23 1 H 0.924 0.066 2.135 2.285 24 6 C 3.752 -0.114 22.749 6.802 25 6 C 3.851 0.058 19.566 6.291 26 6 C 3.807 -0.078 21.977 6.674 27 6 C 2.968 0.016 27.659 8.627 28 6 C 2.922 -0.037 28.914 8.818 29 6 C 2.923 -0.040 28.998 8.831 30 6 C 2.970 0.014 27.696 8.632 31 6 C 3.813 -0.069 21.803 6.646 32 6 C 2.970 0.016 27.648 8.625 33 6 C 2.925 -0.037 28.915 8.818 34 6 C 2.919 -0.031 28.763 8.795 35 6 C 2.919 -0.032 28.808 8.802 36 6 C 2.919 -0.030 28.759 8.794 37 6 C 2.924 -0.040 28.995 8.830 38 6 C 2.923 -0.041 29.013 8.833 39 6 C 2.922 -0.040 28.997 8.831 40 6 C 3.752 -0.115 22.766 6.804 41 6 C 3.860 0.058 19.573 6.292 42 6 C 3.808 -0.075 21.918 6.664 43 6 C 2.969 0.007 27.853 8.657 44 6 C 2.924 -0.040 29.006 8.832 45 6 C 2.924 -0.039 28.972 8.827 46 6 C 2.973 0.013 27.710 8.635 47 6 C 3.813 -0.068 21.782 6.643 48 6 C 2.973 0.017 27.635 8.623 49 6 C 2.924 -0.039 28.960 8.825 50 6 C 2.919 -0.032 28.795 8.800 51 6 C 2.920 -0.035 28.870 8.811 52 6 C 2.919 -0.033 28.813 8.802 53 6 C 2.925 -0.040 28.985 8.829 54 6 C 2.922 -0.042 29.040 8.837 55 6 C 2.925 -0.045 29.124 8.850 56 6 C 3.751 -0.112 22.713 6.796 57 6 C 3.850 0.060 19.535 6.287 58 6 C 3.805 -0.073 21.887 6.660 59 6 C 2.966 0.010 27.785 8.646 60 6 C 2.923 -0.044 29.087 8.844 61 6 C 2.923 -0.042 29.045 8.838 62 6 C 2.969 0.012 27.743 8.640 63 6 C 3.813 -0.067 21.775 6.642 64 6 C 2.969 0.017 27.616 8.620 65 6 C 2.925 -0.039 28.966 8.826 66 6 C 2.918 -0.031 28.780 8.797 67 6 C 2.920 -0.035 28.870 8.811 68 6 C 2.919 -0.031 28.783 8.798 69 6 C 2.924 -0.036 28.907 8.817 70 6 C 2.923 -0.040 28.985 8.829 71 6 C 2.924 -0.042 29.031 8.836 72 1 H 0.925 0.047 2.358 2.402 73 1 H 0.925 0.049 2.334 2.389 74 1 H 0.925 0.046 2.371 2.408 75 1 H 0.923 0.042 2.420 2.433 76 1 H 0.924 0.055 2.263 2.353 77 1 H 0.924 0.048 2.343 2.394 78 1 H 0.925 0.063 2.159 2.298 79 1 H 0.926 0.035 2.519 2.482 80 1 H 0.924 0.048 2.349 2.397 81 1 H 0.924 0.052 2.297 2.370 82 1 H 0.926 0.030 2.586 2.515 83 1 H 0.926 0.026 2.647 2.544 84 1 H 0.926 0.023 2.689 2.565 85 1 H 0.926 0.028 2.619 2.531 86 1 H 0.925 0.031 2.572 2.508 87 1 H 0.926 0.029 2.602 2.522 88 1 H 0.926 0.035 2.517 2.481 89 1 H 0.925 0.049 2.336 2.390 90 1 H 0.925 0.046 2.369 2.407 91 1 H 0.925 0.047 2.360 2.403 92 1 H 0.923 0.048 2.339 2.392 93 1 H 0.924 0.058 2.222 2.331 94 1 H 0.924 0.047 2.355 2.400 95 1 H 0.926 0.033 2.541 2.493 96 1 H 0.926 0.028 2.616 2.529 97 1 H 0.924 0.046 2.373 2.409 98 1 H 0.924 0.044 2.399 2.422 99 1 H 0.925 0.028 2.616 2.529 100 1 H 0.926 0.027 2.637 2.539 101 1 H 0.926 0.026 2.639 2.540 102 1 H 0.926 0.030 2.587 2.515 103 1 H 0.926 0.034 2.528 2.486 104 1 H 0.925 0.031 2.566 2.505 105 1 H 0.925 0.033 2.541 2.493 106 1 H 0.925 0.051 2.306 2.375 107 1 H 0.925 0.048 2.343 2.394 108 1 H 0.925 0.044 2.396 2.421 109 1 H 0.923 0.045 2.384 2.415 110 1 H 0.924 0.045 2.386 2.416 111 1 H 0.924 0.047 2.353 2.399 112 1 H 0.926 0.035 2.523 2.484 113 1 H 0.925 0.025 2.653 2.547 114 1 H 0.924 0.050 2.317 2.380 115 1 H 0.924 0.047 2.353 2.399 116 1 H 0.925 0.028 2.619 2.531 117 1 H 0.926 0.026 2.645 2.543 118 1 H 0.926 0.024 2.674 2.557 119 1 H 0.926 0.026 2.640 2.541 120 1 H 0.926 0.030 2.591 2.517 121 1 H 0.926 0.029 2.597 2.520 122 1 H 0.926 0.036 2.509 2.477 123 7 N 3.249 -0.293 27.531 7.793 124 1 H 0.859 0.209 1.063 1.615 125 1 H 0.860 0.211 1.053 1.608 126 1 H 0.859 0.211 1.050 1.606 Mol. C6AA /au·bohr⁶ : 176770.147355 Mol. C8AA /au·bohr⁸ : 4643932.871602 Mol. α(0) /au : 669.425904 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 3.252 -- 8 Mo 1.035 2 C 1.001 25 C 1.000 2 6 C 3.985 -- 1 N 1.001 3 C 0.985 20 H 0.954 21 H 0.946 3 6 C 3.964 -- 2 C 0.985 23 H 0.964 4 N 0.963 22 H 0.942 4 7 N 3.554 -- 3 C 0.963 5 C 0.961 11 C 0.960 8 Mo 0.537 5 6 C 3.964 -- 6 C 0.988 19 H 0.964 4 N 0.961 18 H 0.945 6 6 C 3.984 -- 7 N 0.997 5 C 0.988 16 H 0.958 17 H 0.945 7 7 N 3.333 -- 8 Mo 1.100 41 C 0.999 6 C 0.997 8 42 Mo 5.302 -- 7 N 1.100 1 N 1.035 9 N 0.991 4 N 0.537 123 N 0.458 9 7 N 3.215 -- 57 C 1.007 10 C 1.001 8 Mo 0.991 10 6 C 3.986 -- 9 N 1.001 11 C 0.975 12 H 0.957 13 H 0.941 11 6 C 3.955 -- 10 C 0.975 15 H 0.964 4 N 0.960 14 H 0.948 12 1 H 0.996 -- 10 C 0.957 13 1 H 0.994 -- 10 C 0.941 14 1 H 0.992 -- 11 C 0.948 15 1 H 0.995 -- 11 C 0.964 16 1 H 0.996 -- 6 C 0.958 17 1 H 0.996 -- 6 C 0.945 18 1 H 0.992 -- 5 C 0.945 19 1 H 0.994 -- 5 C 0.964 20 1 H 0.994 -- 2 C 0.954 21 1 H 0.994 -- 2 C 0.946 22 1 H 0.992 -- 3 C 0.942 23 1 H 0.995 -- 3 C 0.964 24 6 C 3.990 -- 25 C 0.998 74 H 0.984 72 H 0.982 73 H 0.981 25 6 C 3.974 -- 1 N 1.000 24 C 0.998 26 C 0.938 75 H 0.925 26 6 C 3.987 -- 27 C 1.019 76 H 0.971 77 H 0.952 25 C 0.938 27 6 C 3.988 -- 39 C 1.407 28 C 1.391 26 C 1.019 30 C 0.105 28 6 C 3.986 -- 29 C 1.451 27 C 1.391 78 H 0.910 38 C 0.106 29 6 C 3.991 -- 28 C 1.451 30 C 1.401 79 H 0.963 39 C 0.108 30 6 C 3.984 -- 38 C 1.412 29 C 1.401 31 C 1.003 27 C 0.105 31 6 C 3.996 -- 32 C 1.003 30 C 1.003 80 H 0.959 81 H 0.957 32 6 C 3.988 -- 37 C 1.416 33 C 1.407 31 C 1.003 35 C 0.110 33 6 C 3.992 -- 34 C 1.451 32 C 1.407 82 H 0.970 36 C 0.112 34 6 C 3.993 -- 33 C 1.451 35 C 1.434 83 H 0.971 37 C 0.110 35 6 C 3.992 -- 36 C 1.440 34 C 1.434 84 H 0.971 32 C 0.110 36 6 C 3.992 -- 35 C 1.440 37 C 1.439 85 H 0.969 33 C 0.112 37 6 C 3.991 -- 36 C 1.439 32 C 1.416 86 H 0.969 34 C 0.110 38 6 C 3.990 -- 39 C 1.446 30 C 1.412 87 H 0.969 28 C 0.106 39 6 C 3.987 -- 38 C 1.446 27 C 1.407 88 H 0.968 29 C 0.108 40 6 C 3.991 -- 41 C 0.993 90 H 0.983 91 H 0.983 89 H 0.978 41 6 C 3.976 -- 7 N 0.999 40 C 0.993 42 C 0.949 92 H 0.914 42 6 C 3.989 -- 43 C 1.016 94 H 0.970 93 H 0.955 41 C 0.949 43 6 C 3.987 -- 55 C 1.408 44 C 1.404 42 C 1.016 46 C 0.105 44 6 C 3.989 -- 45 C 1.454 43 C 1.404 95 H 0.969 54 C 0.106 45 6 C 3.992 -- 44 C 1.454 46 C 1.406 96 H 0.970 55 C 0.109 46 6 C 3.985 -- 54 C 1.411 45 C 1.406 47 C 0.996 43 C 0.105 47 6 C 3.996 -- 48 C 0.996 46 C 0.996 97 H 0.966 98 H 0.965 48 6 C 3.987 -- 49 C 1.417 53 C 1.407 47 C 0.996 51 C 0.109 49 6 C 3.991 -- 50 C 1.440 48 C 1.417 99 H 0.969 52 C 0.110 50 6 C 3.992 -- 51 C 1.443 49 C 1.440 100 H 0.971 53 C 0.112 51 6 C 3.992 -- 50 C 1.443 52 C 1.433 101 H 0.972 48 C 0.109 52 6 C 3.992 -- 53 C 1.451 51 C 1.433 102 H 0.971 49 C 0.110 53 6 C 3.992 -- 52 C 1.451 48 C 1.407 103 H 0.969 50 C 0.112 54 6 C 3.990 -- 55 C 1.448 46 C 1.411 104 H 0.969 44 C 0.106 55 6 C 3.989 -- 54 C 1.448 43 C 1.408 105 H 0.965 45 C 0.109 56 6 C 3.990 -- 57 C 0.989 108 H 0.984 107 H 0.977 106 H 0.972 57 6 C 3.977 -- 9 N 1.007 56 C 0.989 58 C 0.944 109 H 0.916 58 6 C 3.980 -- 59 C 1.018 111 H 0.968 110 H 0.967 57 C 0.944 59 6 C 3.987 -- 60 C 1.408 71 C 1.398 58 C 1.018 62 C 0.105 60 6 C 3.988 -- 61 C 1.444 59 C 1.408 112 H 0.968 70 C 0.109 61 6 C 3.991 -- 60 C 1.444 62 C 1.415 113 H 0.969 71 C 0.106 62 6 C 3.985 -- 61 C 1.415 70 C 1.401 63 C 1.009 59 C 0.105 63 6 C 3.996 -- 62 C 1.009 64 C 0.998 114 H 0.958 115 H 0.956 64 6 C 3.987 -- 69 C 1.414 65 C 1.409 63 C 0.998 67 C 0.110 65 6 C 3.991 -- 66 C 1.447 64 C 1.409 116 H 0.969 68 C 0.111 66 6 C 3.992 -- 65 C 1.447 67 C 1.436 117 H 0.971 69 C 0.111 67 6 C 3.992 -- 68 C 1.439 66 C 1.436 118 H 0.972 64 C 0.110 68 6 C 3.993 -- 69 C 1.444 67 C 1.439 119 H 0.971 65 C 0.111 69 6 C 3.992 -- 68 C 1.444 64 C 1.414 120 H 0.968 66 C 0.111 70 6 C 3.991 -- 71 C 1.458 62 C 1.401 121 H 0.966 60 C 0.109 71 6 C 3.989 -- 70 C 1.458 59 C 1.398 122 H 0.965 61 C 0.106 72 1 H 0.997 -- 24 C 0.982 73 1 H 0.997 -- 24 C 0.981 74 1 H 0.997 -- 24 C 0.984 75 1 H 0.995 -- 25 C 0.925 76 1 H 0.996 -- 26 C 0.971 77 1 H 0.997 -- 26 C 0.952 78 1 H 0.995 -- 28 C 0.910 79 1 H 0.998 -- 29 C 0.963 80 1 H 0.997 -- 31 C 0.959 81 1 H 0.996 -- 31 C 0.957 82 1 H 0.999 -- 33 C 0.970 83 1 H 0.999 -- 34 C 0.971 84 1 H 0.999 -- 35 C 0.971 85 1 H 0.999 -- 36 C 0.969 86 1 H 0.999 -- 37 C 0.969 87 1 H 0.999 -- 38 C 0.969 88 1 H 0.998 -- 39 C 0.968 89 1 H 0.997 -- 40 C 0.978 90 1 H 0.997 -- 40 C 0.983 91 1 H 0.997 -- 40 C 0.983 92 1 H 0.997 -- 41 C 0.914 93 1 H 0.996 -- 42 C 0.955 94 1 H 0.997 -- 42 C 0.970 95 1 H 0.999 -- 44 C 0.969 96 1 H 0.999 -- 45 C 0.970 97 1 H 0.997 -- 47 C 0.966 98 1 H 0.997 -- 47 C 0.965 99 1 H 0.999 -- 49 C 0.969 100 1 H 0.999 -- 50 C 0.971 101 1 H 0.999 -- 51 C 0.972 102 1 H 0.999 -- 52 C 0.971 103 1 H 0.999 -- 53 C 0.969 104 1 H 0.999 -- 54 C 0.969 105 1 H 0.998 -- 55 C 0.965 106 1 H 0.997 -- 56 C 0.972 107 1 H 0.997 -- 56 C 0.977 108 1 H 0.998 -- 56 C 0.984 109 1 H 0.997 -- 57 C 0.916 110 1 H 0.997 -- 58 C 0.967 111 1 H 0.996 -- 58 C 0.968 112 1 H 0.998 -- 60 C 0.968 113 1 H 0.999 -- 61 C 0.969 114 1 H 0.997 -- 63 C 0.958 115 1 H 0.997 -- 63 C 0.956 116 1 H 0.999 -- 65 C 0.969 117 1 H 0.999 -- 66 C 0.971 118 1 H 0.999 -- 67 C 0.972 119 1 H 0.999 -- 68 C 0.971 120 1 H 0.999 -- 69 C 0.968 121 1 H 0.999 -- 70 C 0.966 122 1 H 0.998 -- 71 C 0.965 123 7 N 3.349 -- 125 H 0.929 124 H 0.928 126 H 0.927 8 Mo 0.458 124 1 H 0.954 -- 123 N 0.928 125 1 H 0.954 -- 123 N 0.929 126 1 H 0.954 -- 123 N 0.927 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -7.464 -8.090 6.226 full: -7.319 -8.091 6.441 32.202 molecular quadrupole (traceless): xx xy yy xz yz zz q only: -13.308 85.252 35.720 -78.777 -68.486 -22.411 q+dip: -7.807 81.331 31.732 -81.900 -71.423 -23.926 full: -9.793 81.388 31.752 -80.247 -70.646 -21.959 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 881.0971327 center of mass at/Å : -2.8102852 -4.2117478 4.4493328 moments of inertia/u·Å² : 0.7168374E+04 0.2854765E+05 0.3186557E+05 rotational constants/cm⁻¹ : 0.2351668E-02 0.5905085E-03 0.5290233E-03 * 121 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4504659 2 6 C 3 6 C 1.5287027 3 6 C 4 7 N 1.4681579 4 7 N 5 6 C 1.4697715 5 6 C 6 6 C 1.5274926 6 6 C 7 7 N 1.4512878 1 7 N 8 42 Mo 1.9366055 4 7 N 8 42 Mo 2.1232697 (max) 7 7 N 8 42 Mo 1.9135841 8 42 Mo 9 7 N 1.9481823 9 7 N 10 6 C 1.4511605 4 7 N 11 6 C 1.4713358 10 6 C 11 6 C 1.5345972 10 6 C 12 1 H 1.0920413 10 6 C 13 1 H 1.0980952 11 6 C 14 1 H 1.0933420 11 6 C 15 1 H 1.0963391 6 6 C 16 1 H 1.0954784 6 6 C 17 1 H 1.1021248 5 6 C 18 1 H 1.0939220 5 6 C 19 1 H 1.0969245 2 6 C 20 1 H 1.0965529 2 6 C 21 1 H 1.1025265 3 6 C 22 1 H 1.0934968 3 6 C 23 1 H 1.0973109 1 7 N 25 6 C 1.4491435 24 6 C 25 6 C 1.5331167 27 6 C 28 6 C 1.3924138 28 6 C 29 6 C 1.3829187 29 6 C 30 6 C 1.3904792 32 6 C 33 6 C 1.3907051 33 6 C 34 6 C 1.3832621 34 6 C 35 6 C 1.3854263 35 6 C 36 6 C 1.3842698 32 6 C 37 6 C 1.3885450 36 6 C 37 6 C 1.3849625 30 6 C 38 6 C 1.3885886 27 6 C 39 6 C 1.3895172 38 6 C 39 6 C 1.3838484 7 7 N 41 6 C 1.4437986 40 6 C 41 6 C 1.5325872 43 6 C 44 6 C 1.3896687 44 6 C 45 6 C 1.3820465 45 6 C 46 6 C 1.3897260 48 6 C 49 6 C 1.3880863 49 6 C 50 6 C 1.3848898 50 6 C 51 6 C 1.3840414 51 6 C 52 6 C 1.3854291 48 6 C 53 6 C 1.3901613 52 6 C 53 6 C 1.3827914 46 6 C 54 6 C 1.3882072 43 6 C 55 6 C 1.3893305 54 6 C 55 6 C 1.3830882 9 7 N 57 6 C 1.4425729 56 6 C 57 6 C 1.5348972 59 6 C 60 6 C 1.3901501 60 6 C 61 6 C 1.3839410 61 6 C 62 6 C 1.3882301 64 6 C 65 6 C 1.3901313 65 6 C 66 6 C 1.3835335 66 6 C 67 6 C 1.3851152 67 6 C 68 6 C 1.3846613 64 6 C 69 6 C 1.3888867 68 6 C 69 6 C 1.3842345 62 6 C 70 6 C 1.3908562 59 6 C 71 6 C 1.3916402 70 6 C 71 6 C 1.3812610 24 6 C 72 1 H 1.0875815 24 6 C 73 1 H 1.0859718 24 6 C 74 1 H 1.0875558 25 6 C 75 1 H 1.1032311 26 6 C 76 1 H 1.0903067 26 6 C 77 1 H 1.0934985 28 6 C 78 1 H 1.0902668 29 6 C 79 1 H 1.0809864 31 6 C 80 1 H 1.0938002 31 6 C 81 1 H 1.0942991 33 6 C 82 1 H 1.0811293 34 6 C 83 1 H 1.0807110 35 6 C 84 1 H 1.0799361 36 6 C 85 1 H 1.0801522 37 6 C 86 1 H 1.0815443 38 6 C 87 1 H 1.0811334 39 6 C 88 1 H 1.0808233 40 6 C 89 1 H 1.0884845 40 6 C 90 1 H 1.0870635 40 6 C 91 1 H 1.0868929 41 6 C 92 1 H 1.1016744 42 6 C 93 1 H 1.0947852 42 6 C 94 1 H 1.0902426 44 6 C 95 1 H 1.0807367 45 6 C 96 1 H 1.0806602 47 6 C 97 1 H 1.0922516 47 6 C 98 1 H 1.0923856 49 6 C 99 1 H 1.0814977 50 6 C 100 1 H 1.0808787 51 6 C 101 1 H 1.0804987 52 6 C 102 1 H 1.0807669 53 6 C 103 1 H 1.0807080 54 6 C 104 1 H 1.0812382 55 6 C 105 1 H 1.0816989 56 6 C 106 1 H 1.0893952 56 6 C 107 1 H 1.0858844 56 6 C 108 1 H 1.0871497 57 6 C 109 1 H 1.1034519 58 6 C 110 1 H 1.0934862 58 6 C 111 1 H 1.0919929 60 6 C 112 1 H 1.0804917 61 6 C 113 1 H 1.0815117 63 6 C 114 1 H 1.0939131 63 6 C 115 1 H 1.0950068 65 6 C 116 1 H 1.0818341 66 6 C 117 1 H 1.0809838 67 6 C 118 1 H 1.0807138 68 6 C 119 1 H 1.0809445 69 6 C 120 1 H 1.0805954 70 6 C 121 1 H 1.0807020 71 6 C 122 1 H 1.0805142 123 7 N 124 1 H 1.0221660 123 7 N 125 1 H 1.0215389 (min) 123 7 N 126 1 H 1.0223491 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 63 1.0882876 1.1034519 1.0799361 6 C 6 C 42 1.4075342 1.5348972 1.3812610 1 H 7 N 3 1.0220180 1.0223491 1.0215389 6 C 7 N 9 1.4552994 1.4713358 1.4425729 7 N 42 Mo 4 1.9804104 2.1232697 1.9135841 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 -0.00 0.00 0.00 eigval : -3.89 1.97 6.04 9.87 16.49 17.51 eigval : 18.78 21.42 24.27 26.19 29.92 34.72 eigval : 35.36 37.67 44.67 47.20 53.71 54.98 eigval : 57.49 60.33 62.43 71.86 90.27 93.13 eigval : 99.30 105.79 106.66 121.49 137.52 141.04 eigval : 147.48 155.42 157.93 162.36 164.88 174.31 eigval : 177.10 189.08 205.58 209.95 212.29 225.79 eigval : 227.75 232.86 241.75 246.56 252.17 260.07 eigval : 263.92 270.82 280.91 287.93 293.00 300.96 eigval : 313.50 314.01 318.24 330.81 335.02 345.76 eigval : 357.60 360.05 370.77 371.96 372.15 373.70 eigval : 376.03 379.79 384.61 385.28 386.00 389.70 eigval : 400.29 409.56 417.01 426.02 426.45 429.90 eigval : 441.33 444.94 450.29 462.50 485.02 491.00 eigval : 492.82 496.24 498.94 519.42 528.77 537.04 eigval : 555.14 572.70 573.63 576.56 582.90 588.01 eigval : 590.48 591.33 591.93 611.15 611.60 611.94 eigval : 646.69 649.31 652.43 656.52 661.30 670.08 eigval : 684.32 702.18 705.36 735.06 743.39 745.09 eigval : 753.74 764.17 786.54 793.28 804.40 814.38 eigval : 818.57 829.97 831.42 836.45 839.06 846.49 eigval : 859.65 863.21 870.97 872.54 876.88 877.05 eigval : 878.30 881.37 881.66 881.93 887.37 890.02 eigval : 895.26 901.49 902.21 902.63 904.26 910.69 eigval : 913.90 915.70 922.07 924.40 927.81 928.12 eigval : 928.43 929.34 930.02 931.68 933.51 933.65 eigval : 934.18 936.24 936.68 940.32 961.38 969.38 eigval : 983.05 986.82 986.99 987.46 988.40 993.16 eigval : 1017.20 1020.43 1020.78 1027.24 1034.35 1037.15 eigval : 1042.40 1056.65 1063.43 1065.24 1075.43 1080.35 eigval : 1084.14 1084.72 1086.15 1086.33 1088.81 1093.28 eigval : 1097.50 1112.87 1118.27 1120.55 1122.46 1122.77 eigval : 1135.00 1138.27 1140.13 1145.24 1148.69 1150.59 eigval : 1155.87 1159.20 1164.46 1181.25 1181.36 1182.16 eigval : 1189.92 1190.01 1195.17 1196.85 1198.26 1199.91 eigval : 1200.87 1201.38 1203.95 1204.75 1209.04 1210.03 eigval : 1212.85 1214.38 1217.79 1221.13 1225.11 1225.99 eigval : 1228.34 1231.37 1235.91 1242.22 1243.83 1247.15 eigval : 1256.13 1258.64 1261.79 1268.86 1274.74 1276.01 eigval : 1277.35 1283.58 1289.80 1292.73 1293.01 1298.10 eigval : 1302.17 1303.83 1305.13 1306.04 1306.14 1316.93 eigval : 1318.13 1322.59 1323.88 1324.04 1325.11 1326.04 eigval : 1326.98 1328.58 1329.78 1330.40 1331.72 1338.00 eigval : 1343.48 1394.36 1398.60 1404.83 1416.03 1418.48 eigval : 1418.80 1438.99 1439.49 1439.67 1440.38 1452.24 eigval : 1452.88 1456.09 1456.27 1457.76 1462.49 1464.00 eigval : 1467.66 1476.92 1478.70 1479.14 1480.58 1481.51 eigval : 1481.71 1487.23 1489.59 1495.07 1496.10 1499.27 eigval : 1499.58 1500.58 1505.16 1507.62 1517.83 1522.76 eigval : 1577.68 1580.36 1583.81 1589.48 1590.17 1591.76 eigval : 1602.14 1602.40 1603.33 1605.82 1608.98 1610.41 eigval : 2806.07 2819.95 2822.70 2828.75 2844.99 2885.84 eigval : 2912.23 2915.09 2916.26 2920.16 2928.38 2936.67 eigval : 2939.80 2940.90 2943.03 2949.72 2956.30 2956.74 eigval : 2957.96 2960.43 2963.18 2965.06 2968.01 2972.55 eigval : 2976.78 2977.43 2993.47 2993.79 3008.02 3021.43 eigval : 3030.34 3034.69 3037.26 3039.36 3044.47 3051.28 eigval : 3052.85 3053.08 3056.79 3060.13 3061.74 3062.41 eigval : 3063.34 3064.23 3065.43 3066.11 3067.81 3068.54 eigval : 3069.03 3070.65 3071.34 3072.69 3076.24 3076.41 eigval : 3076.79 3077.91 3079.45 3080.69 3081.66 3085.02 eigval : 3086.18 3086.54 3094.07 3330.73 3331.86 3339.56 reduced masses (amu) 1: 20.07 2: 18.31 3: 17.75 4: 11.46 5: 11.95 6: 16.89 7: 14.17 8: 14.13 9: 13.88 10: 12.40 11: 11.29 12: 11.33 13: 12.44 14: 10.85 15: 13.04 16: 13.15 17: 10.75 18: 10.23 19: 14.31 20: 10.60 21: 13.32 22: 12.32 23: 13.15 24: 10.99 25: 10.85 26: 10.31 27: 11.58 28: 10.35 29: 10.85 30: 11.48 31: 12.36 32: 11.23 33: 13.59 34: 11.87 35: 18.79 36: 13.91 37: 11.35 38: 16.41 39: 12.99 40: 10.89 41: 12.51 42: 16.19 43: 10.60 44: 17.64 45: 10.29 46: 15.21 47: 11.49 48: 11.64 49: 7.73 50: 7.43 51: 9.62 52: 11.72 53: 9.13 54: 11.17 55: 9.01 56: 8.66 57: 15.91 58: 9.12 59: 17.25 60: 13.62 61: 10.72 62: 28.76 63: 17.48 64: 15.45 65: 12.67 66: 12.61 67: 9.49 68: 12.96 69: 9.06 70: 10.03 71: 8.88 72: 8.91 73: 8.96 74: 13.95 75: 11.22 76: 9.04 77: 8.01 78: 10.18 79: 10.98 80: 8.22 81: 11.28 82: 10.04 83: 11.23 84: 10.66 85: 9.90 86: 10.30 87: 10.16 88: 11.35 89: 5.79 90: 8.29 91: 10.08 92: 9.72 93: 7.33 94: 10.73 95: 11.14 96: 13.14 97: 11.14 98: 10.20 99: 10.27 100: 10.04 101: 9.92 102: 10.61 103: 11.15 104: 11.12 105: 11.08 106: 11.16 107: 11.14 108: 11.15 109: 10.05 110: 10.03 111: 10.55 112: 10.31 113: 10.18 114: 9.59 115: 10.78 116: 9.77 117: 10.02 118: 4.45 119: 5.79 120: 4.82 121: 7.71 122: 6.22 123: 6.38 124: 6.79 125: 9.18 126: 9.20 127: 7.52 128: 9.15 129: 7.62 130: 9.17 131: 8.05 132: 8.44 133: 7.33 134: 8.26 135: 3.44 136: 3.44 137: 8.79 138: 3.51 139: 3.40 140: 4.80 141: 3.49 142: 7.40 143: 8.88 144: 8.65 145: 3.95 146: 5.51 147: 4.24 148: 3.85 149: 5.41 150: 6.31 151: 3.06 152: 3.08 153: 7.44 154: 4.08 155: 4.00 156: 3.94 157: 3.96 158: 4.01 159: 4.14 160: 5.77 161: 4.08 162: 4.02 163: 5.29 164: 4.97 165: 4.00 166: 3.28 167: 7.84 168: 7.76 169: 8.47 170: 10.57 171: 10.79 172: 10.33 173: 7.59 174: 7.85 175: 8.33 176: 8.60 177: 8.69 178: 7.55 179: 7.49 180: 7.20 181: 7.45 182: 6.30 183: 7.23 184: 6.16 185: 7.48 186: 7.30 187: 6.78 188: 6.74 189: 7.58 190: 7.43 191: 7.39 192: 7.66 193: 6.92 194: 4.03 195: 7.04 196: 4.27 197: 7.29 198: 4.38 199: 2.83 200: 5.38 201: 3.45 202: 5.53 203: 2.26 204: 2.52 205: 8.36 206: 2.25 207: 9.56 208: 1.31 209: 1.27 210: 1.36 211: 5.08 212: 3.30 213: 3.95 214: 1.89 215: 2.38 216: 2.46 217: 2.13 218: 2.49 219: 3.41 220: 3.31 221: 5.39 222: 5.52 223: 5.63 224: 5.51 225: 5.62 226: 7.04 227: 7.66 228: 8.06 229: 5.22 230: 5.03 231: 3.93 232: 6.00 233: 5.22 234: 4.56 235: 7.18 236: 5.09 237: 5.03 238: 4.69 239: 6.69 240: 6.38 241: 6.78 242: 4.26 243: 3.35 244: 3.91 245: 3.34 246: 4.27 247: 4.09 248: 4.92 249: 4.67 250: 5.78 251: 5.60 252: 4.76 253: 4.28 254: 6.87 255: 10.61 256: 8.83 257: 4.89 258: 6.56 259: 9.12 260: 8.45 261: 9.60 262: 7.06 263: 9.32 264: 4.03 265: 3.75 266: 3.11 267: 3.07 268: 3.10 269: 9.27 270: 9.21 271: 9.42 272: 8.65 273: 4.28 274: 6.29 275: 8.68 276: 1.94 277: 1.94 278: 2.21 279: 2.28 280: 2.14 281: 2.13 282: 2.05 283: 2.20 284: 1.84 285: 8.97 286: 9.05 287: 8.75 288: 1.78 289: 1.88 290: 1.63 291: 1.66 292: 2.31 293: 8.66 294: 6.18 295: 5.08 296: 9.56 297: 1.68 298: 1.65 299: 1.78 300: 1.77 301: 11.54 302: 11.51 303: 11.55 304: 11.48 305: 11.48 306: 11.47 307: 11.49 308: 11.49 309: 11.47 310: 11.51 311: 11.52 312: 11.53 313: 1.74 314: 1.73 315: 1.79 316: 1.78 317: 1.72 318: 1.77 319: 1.72 320: 1.73 321: 1.65 322: 1.74 323: 1.65 324: 1.94 325: 1.79 326: 1.77 327: 1.95 328: 1.78 329: 1.59 330: 1.75 331: 1.74 332: 1.51 333: 1.72 334: 1.73 335: 1.99 336: 1.64 337: 1.48 338: 1.66 339: 1.73 340: 1.71 341: 1.75 342: 1.76 343: 1.95 344: 1.79 345: 1.61 346: 1.95 347: 1.44 348: 1.78 349: 1.62 350: 1.60 351: 1.78 352: 1.78 353: 1.80 354: 1.79 355: 1.76 356: 1.78 357: 1.75 358: 1.77 359: 1.86 360: 1.79 361: 1.83 362: 1.83 363: 1.81 364: 1.81 365: 1.84 366: 1.87 367: 1.86 368: 1.88 369: 1.86 370: 1.83 371: 1.88 372: 1.91 373: 1.88 374: 1.92 375: 1.91 376: 1.45 377: 2.02 378: 1.86 IR intensities (km·mol⁻¹) 1: 1.24 2: 0.85 3: 1.15 4: 0.12 5: 0.12 6: 1.05 7: 0.36 8: 0.41 9: 0.50 10: 0.27 11: 0.14 12: 0.36 13: 0.62 14: 0.48 15: 0.38 16: 0.35 17: 0.30 18: 0.19 19: 0.92 20: 0.24 21: 0.94 22: 0.74 23: 0.57 24: 0.59 25: 0.03 26: 0.30 27: 0.13 28: 0.43 29: 4.21 30: 1.11 31: 1.60 32: 1.55 33: 2.34 34: 0.14 35: 0.71 36: 9.17 37: 7.91 38: 0.33 39: 4.12 40: 2.72 41: 2.52 42: 2.78 43: 0.36 44: 2.03 45: 0.64 46: 2.16 47: 1.39 48: 3.52 49: 0.14 50: 0.13 51: 0.90 52: 0.47 53: 0.65 54: 1.33 55: 1.13 56: 0.27 57: 0.25 58: 6.06 59: 8.81 60: 4.50 61: 3.09 62: 17.01 63: 7.01 64: 6.74 65: 3.69 66: 2.23 67: 2.42 68: 11.78 69: 0.47 70: 4.42 71: 0.49 72: 0.03 73: 0.31 74: 3.34 75: 6.18 76: 0.20 77: 0.70 78: 2.37 79: 10.75 80: 1.24 81: 0.43 82: 1.22 83: 4.08 84: 7.84 85: 12.03 86: 5.51 87: 6.60 88: 12.25 89:109.71 90: 21.32 91: 5.73 92: 14.43 93: 74.25 94: 2.35 95: 13.20 96: 21.35 97: 14.33 98: 2.01 99: 3.65 100: 6.65 101: 6.70 102: 2.74 103: 0.40 104: 0.10 105: 0.23 106: 0.45 107: 0.18 108: 0.21 109: 3.09 110: 6.79 111: 9.40 112: 0.72 113: 1.51 114: 5.92 115: 1.27 116: 4.96 117: 2.22 118: 14.40 119: 11.69 120: 20.94 121: 22.72 122: 20.95 123: 4.11 124: 11.19 125: 3.18 126: 2.15 127: 8.71 128: 2.74 129: 14.23 130: 6.19 131: 15.47 132: 10.82 133: 14.54 134: 0.88 135: 0.48 136: 0.02 137: 2.44 138: 0.37 139: 0.01 140: 0.12 141: 0.54 142: 1.31 143: 2.59 144: 0.83 145: 1.69 146: 6.03 147: 1.80 148: 0.99 149: 3.11 150: 7.11 151: 0.60 152: 1.35 153: 1.70 154: 2.14 155: 0.98 156: 0.42 157: 0.62 158: 1.32 159: 1.95 160: 7.12 161: 0.73 162: 0.33 163: 5.11 164: 4.84 165: 0.54 166: 0.42 167: 6.95 168: 12.80 169: 20.77 170: 6.62 171: 2.31 172: 1.59 173: 7.57 174: 32.36 175: 4.35 176: 2.67 177: 3.31 178: 0.25 179: 6.09 180: 2.45 181: 26.15 182: 8.57 183: 10.40 184: 4.57 185: 29.11 186: 19.48 187: 0.58 188: 0.23 189: 19.36 190: 12.09 191: 13.36 192: 30.29 193: 8.07 194: 1.45 195: 5.22 196: 0.92 197: 10.01 198: 1.51 199: 1.17 200: 27.00 201: 4.93 202: 49.15 203: 4.72 204: 2.71 205: 38.56 206: 1.26 207: 76.24 208: 0.16 209: 0.01 210: 1.16 211: 50.43 212: 2.59 213: 21.99 214: 0.95 215: 3.00 216: 4.91 217: 6.43 218: 17.42 219: 5.69 220: 20.87 221: 21.70 222: 42.58 223: 10.02 224: 9.54 225: 7.18 226: 27.24 227: 16.77 228: 16.14 229: 29.35 230: 12.68 231: 32.28 232: 28.35 233:106.14 234:212.83 235: 2.71 236: 1.75 237: 1.14 238: 40.28 239: 10.07 240: 10.09 241: 5.08 242: 5.73 243: 0.22 244: 7.11 245: 0.47 246: 28.86 247: 11.35 248: 13.54 249: 18.20 250: 23.63 251: 18.46 252: 4.40 253: 23.08 254: 14.43 255: 1.39 256: 3.71 257: 7.53 258: 6.82 259: 2.70 260: 10.00 261: 16.33 262: 1.42 263: 2.85 264: 0.50 265: 3.05 266: 1.20 267: 7.32 268: 4.12 269: 0.92 270: 1.56 271: 2.54 272: 4.77 273: 3.67 274: 0.97 275: 1.52 276: 2.24 277: 0.96 278: 2.57 279: 3.51 280: 1.10 281: 0.75 282: 0.11 283: 0.03 284: 0.55 285: 9.99 286: 4.37 287: 5.78 288: 0.92 289: 0.55 290: 0.58 291: 3.58 292: 8.07 293: 25.19 294: 28.45 295: 11.60 296: 18.31 297: 3.14 298: 3.18 299: 63.80 300: 74.07 301: 0.59 302: 0.96 303: 0.23 304: 0.09 305: 0.37 306: 0.15 307: 15.30 308: 16.41 309: 18.06 310: 0.93 311: 0.94 312: 1.30 313: 90.37 314: 91.14 315: 84.37 316: 49.16 317: 82.96 318: 30.88 319: 3.21 320: 27.84 321: 85.01 322: 77.91 323: 74.41 324: 38.80 325: 80.39 326: 8.86 327: 29.64 328:153.00 329: 90.83 330: 11.24 331: 16.04 332: 52.40 333: 6.64 334: 12.93 335: 35.67 336: 53.50 337: 69.77 338: 37.19 339: 44.62 340: 52.60 341: 44.16 342: 35.67 343: 44.21 344: 46.88 345: 44.18 346: 40.26 347: 36.15 348: 62.86 349: 37.62 350: 29.07 351: 32.94 352: 26.03 353: 42.61 354: 41.08 355: 1.56 356: 30.97 357: 0.51 358: 32.86 359:127.35 360: 28.13 361:106.18 362: 75.99 363: 0.77 364:143.89 365: 64.82 366:159.09 367:151.74 368: 83.36 369: 67.13 370: 96.59 371: 60.25 372: 41.17 373: 31.25 374: 56.61 375: 70.54 376: 77.24 377: 31.46 378: 54.87 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo inverting freq 1 3.8944604927952957 ................................................... : SETUP : :.................................................: : # frequencies 372 : : # 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 3.89 -2.94717 ( 0.00%) -1.81264 (100.00%) -1.81268 2 1.97 -3.35150 ( 0.00%) -2.01476 (100.00%) -2.01476 3 6.04 -2.68696 ( 0.02%) -1.68255 ( 99.98%) -1.68277 4 9.87 -2.39615 ( 0.15%) -1.53714 ( 99.85%) -1.53845 5 16.49 -2.09237 ( 1.17%) -1.38521 ( 98.83%) -1.39347 6 17.51 -2.05687 ( 1.48%) -1.36745 ( 98.52%) -1.37766 7 18.78 -2.01526 ( 1.95%) -1.34663 ( 98.05%) -1.35968 8 21.42 -1.93737 ( 3.26%) -1.30766 ( 96.74%) -1.32818 9 24.27 -1.86348 ( 5.26%) -1.27068 ( 94.74%) -1.30185 10 26.19 -1.81829 ( 7.01%) -1.24806 ( 92.99%) -1.28800 11 29.92 -1.73960 ( 11.37%) -1.20865 ( 88.63%) -1.26900 12 34.72 -1.65171 ( 18.86%) -1.16462 ( 81.14%) -1.25647 13 35.36 -1.64092 ( 20.00%) -1.15921 ( 80.00%) -1.25556 14 37.67 -1.60341 ( 24.37%) -1.14041 ( 75.63%) -1.25325 15 44.67 -1.50286 ( 38.91%) -1.08997 ( 61.09%) -1.25060 16 47.20 -1.47023 ( 44.27%) -1.07359 ( 55.73%) -1.24919 17 53.71 -1.39408 ( 57.12%) -1.03532 ( 42.88%) -1.24023 18 54.98 -1.38030 ( 59.39%) -1.02840 ( 40.61%) -1.23739 19 57.49 -1.35407 ( 63.61%) -1.01520 ( 36.39%) -1.23074 20 60.33 -1.32567 ( 67.95%) -1.00091 ( 32.05%) -1.22157 21 62.43 -1.30559 ( 70.85%) -0.99079 ( 29.15%) -1.21381 22 71.86 -1.22295 ( 81.01%) -0.94911 ( 18.99%) -1.17095 23 90.27 -1.08947 ( 91.40%) -0.88152 ( 8.60%) -1.07158 24 93.13 -1.07133 ( 92.33%) -0.87230 ( 7.67%) -1.05606 25 99.30 -1.03398 ( 93.96%) -0.85329 ( 6.04%) -1.02307 26 105.79 -0.99725 ( 95.25%) -0.83454 ( 4.75%) -0.98952 27 106.66 -0.99251 ( 95.39%) -0.83212 ( 4.61%) -0.98512 28 121.49 -0.91725 ( 97.21%) -0.79353 ( 2.79%) -0.91380 29 137.52 -0.84617 ( 98.28%) -0.75682 ( 1.72%) -0.84464 30 141.04 -0.83177 ( 98.44%) -0.74935 ( 1.56%) -0.83048 31 147.48 -0.80633 ( 98.70%) -0.73611 ( 1.30%) -0.80541 32 155.42 -0.77663 ( 98.94%) -0.72059 ( 1.06%) -0.77604 33 157.93 -0.76756 ( 99.01%) -0.71583 ( 0.99%) -0.76705 34 162.36 -0.75197 ( 99.11%) -0.70764 ( 0.89%) -0.75158 35 164.88 -0.74331 ( 99.16%) -0.70308 ( 0.84%) -0.74297 36 174.31 -0.71212 ( 99.33%) -0.68659 ( 0.67%) -0.71194 37 177.10 -0.70328 ( 99.37%) -0.68190 ( 0.63%) -0.70314 38 189.08 -0.66692 ( 99.51%) -0.66251 ( 0.49%) -0.66690 39 205.58 -0.62093 ( 99.65%) -0.63772 ( 0.35%) -0.62098 40 209.95 -0.60944 ( 99.68%) -0.63148 ( 0.32%) -0.60951 41 212.29 -0.60342 ( 99.69%) -0.62820 ( 0.31%) -0.60349 42 225.79 -0.57010 ( 99.76%) -0.60994 ( 0.24%) -0.57020 43 227.75 -0.56546 ( 99.77%) -0.60737 ( 0.23%) -0.56556 44 232.86 -0.55359 ( 99.79%) -0.60080 ( 0.21%) -0.55369 45 241.75 -0.53369 ( 99.82%) -0.58971 ( 0.18%) -0.53379 46 246.56 -0.52326 ( 99.83%) -0.58387 ( 0.17%) -0.52336 47 252.17 -0.51144 ( 99.85%) -0.57721 ( 0.15%) -0.51154 48 260.07 -0.49531 ( 99.86%) -0.56806 ( 0.14%) -0.49541 49 263.92 -0.48769 ( 99.87%) -0.56372 ( 0.13%) -0.48778 50 270.82 -0.47435 ( 99.88%) -0.55607 ( 0.12%) -0.47444 51 280.91 -0.45560 ( 99.90%) -0.54523 ( 0.10%) -0.45569 52 287.93 -0.44308 ( 99.91%) -0.53792 ( 0.09%) -0.44316 53 293.00 -0.43427 ( 99.92%) -0.53275 ( 0.08%) -0.43436 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.141E+33 35650.437 211.258 230.202 ROT 0.195E+09 888.752 2.981 40.915 INT 0.275E+41 36539.190 214.239 271.117 TR 0.253E+29 1481.254 4.968 46.183 TOT 38020.4436 219.2071 317.3006 1327.5857 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.605894E-01 0.111830E+01 0.150760E+00 0.967544E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -164.837902241161 Eh :: ::.................................................:: :: total energy -165.805446093521 Eh :: :: zero point energy 1.057714175620 Eh :: :: G(RRHO) w/o ZPVE -0.090170323260 Eh :: :: G(RRHO) contrib. 0.967543852360 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -165.805446093521 Eh | | TOTAL ENTHALPY -164.687142484397 Eh | | TOTAL FREE ENERGY -164.837902241161 Eh | | GRADIENT NORM 0.000281555239 Eh/α | | HOMO-LUMO GAP 2.217868927521 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:49:55.099 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 1 min, 20.260 sec * cpu-time: 0 d, 0 h, 10 min, 23.660 sec * ratio c/w: 7.770 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.270 sec * cpu-time: 0 d, 0 h, 0 min, 2.144 sec * ratio c/w: 7.941 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 12.510 sec * cpu-time: 0 d, 0 h, 1 min, 39.743 sec * ratio c/w: 7.973 speedup analytical hessian: * wall-time: 0 d, 0 h, 1 min, 7.121 sec * cpu-time: 0 d, 0 h, 8 min, 39.823 sec * ratio c/w: 7.745 speedup