----------------------------------------------------------- | ===================== | | 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 09:43:40.550 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb --gfn 2 --gbsa benzene --input ./xcontrol.inp --charge 1 --uhf 0 --ohess -- orca.xyz hostname : node311 coordinate file : orca.xyz omp threads : 8 molecular fragmentation (1/2 indicates fragments): 111111111111111121112111111111111111111111111111111111111111111111111111 111111111112222 # atoms in fragment 1/2: 81 6 fragment masses (1/2) : 525.67 32.05 CMA distance (Bohr) : 4.304 constraining FC (au) : 0.0500 ######################################################################## [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 195 : : # atomic orbitals 194 : : # shells 122 : : # electrons 196 : : 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 -105.6086820 -0.105609E+03 0.674E-05 2.39 0.0 T 2 -105.6086820 0.956817E-10 0.808E-05 2.39 132.8 T 3 -105.6086820 -0.128082E-09 0.382E-05 2.39 280.5 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7091509 -19.2970 ... ... ... ... 92 2.0000 -0.4073981 -11.0859 93 2.0000 -0.4031833 -10.9712 94 2.0000 -0.4000469 -10.8858 95 2.0000 -0.3861241 -10.5070 96 2.0000 -0.3844630 -10.4618 97 2.0000 -0.3751769 -10.2091 98 2.0000 -0.3677846 -10.0079 (HOMO) 99 -0.2798338 -7.6147 (LUMO) 100 -0.2710817 -7.3765 101 -0.2281439 -6.2081 102 -0.2210977 -6.0164 103 -0.2153004 -5.8586 ... ... ... 194 1.7399471 47.3464 ------------------------------------------------------------- HL-Gap 0.0879508 Eh 2.3933 eV Fermi-level -0.3238092 Eh -8.8113 eV SCC (total) 0 d, 0 h, 0 min, 0.091 sec SCC setup ... 0 min, 0.003 sec ( 3.797%) Dispersion ... 0 min, 0.002 sec ( 2.660%) classical contributions ... 0 min, 0.000 sec ( 0.461%) integral evaluation ... 0 min, 0.013 sec ( 14.660%) iterations ... 0 min, 0.026 sec ( 29.147%) molecular gradient ... 0 min, 0.044 sec ( 48.010%) printout ... 0 min, 0.001 sec ( 1.224%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.239869453014 Eh :: :: total w/o Gsasa/hb -104.211886506752 Eh :: :: gradient norm 0.079328134887 Eh/a0 :: :: HOMO-LUMO gap 2.393262654563 eV :: ::.................................................:: :: SCC energy -105.608682006255 Eh :: :: -> isotropic ES 0.116668641733 Eh :: :: -> anisotropic ES 0.021889282226 Eh :: :: -> anisotropic XC 0.074625165802 Eh :: :: -> dispersion -0.112919210851 Eh :: :: -> Gsolv -0.067497259385 Eh :: :: -> Gelec -0.039514313123 Eh :: :: -> Gsasa -0.032506826133 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.361947306854 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000389171 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level normal : : max. optcycles 261 : : ANC micro-cycles 20 : : degrees of freedom 255 : :.................................................: : 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 1.0290844502232003E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010330 0.010363 0.010411 0.010504 0.010674 0.010865 0.011045 0.011223 0.011291 0.011381 0.011646 Highest eigenvalues 1.465131 1.473005 1.830303 1.833078 1.834356 2.001575 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -105.6086820 -0.105609E+03 0.443E-05 2.39 0.0 T 2 -105.6086820 0.254516E-10 0.969E-05 2.39 110.6 T 3 -105.6086820 -0.318181E-10 0.826E-06 2.39 1298.5 T SCC iter. ... 0 min, 0.025 sec gradient ... 0 min, 0.043 sec * total energy : -104.2398695 Eh change -0.1566036E-10 Eh gradient norm : 0.0793277 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.3310806 α lambda -0.1404333E-01 maximum displ.: 0.0941848 α in ANC's #66, #70, #166, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -105.6843338 -0.105684E+03 0.141E-01 2.47 0.0 T 2 -105.6837584 0.575441E-03 0.217E-01 2.44 1.0 T 3 -105.6846407 -0.882324E-03 0.728E-02 2.46 1.0 T 4 -105.6844490 0.191708E-03 0.713E-02 2.47 1.0 T 5 -105.6846478 -0.198809E-03 0.134E-02 2.46 1.0 T 6 -105.6846491 -0.131669E-05 0.106E-02 2.46 1.0 T 7 -105.6846502 -0.109883E-05 0.352E-03 2.46 3.0 T 8 -105.6846503 -0.554422E-07 0.249E-03 2.46 4.3 T 9 -105.6846504 -0.188940E-06 0.167E-03 2.46 6.4 T 10 -105.6846505 -0.127921E-07 0.554E-04 2.46 19.3 T 11 -105.6846505 -0.148762E-08 0.292E-04 2.46 36.8 T SCC iter. ... 0 min, 0.082 sec gradient ... 0 min, 0.044 sec * total energy : -104.2490894 Eh change -0.9219957E-02 Eh gradient norm : 0.0268631 Eh/α predicted -0.7791477E-02 ( -15.49%) displ. norm : 0.3308133 α lambda -0.3670178E-02 maximum displ.: 0.1169025 α in ANC's #17, #16, #30, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -105.7197473 -0.105720E+03 0.825E-02 2.48 0.0 T 2 -105.7196887 0.585859E-04 0.108E-01 2.48 1.0 T 3 -105.7198013 -0.112560E-03 0.446E-02 2.48 1.0 T 4 -105.7197939 0.731440E-05 0.381E-02 2.48 1.0 T 5 -105.7198062 -0.122649E-04 0.973E-03 2.48 1.1 T 6 -105.7198068 -0.589901E-06 0.456E-03 2.48 2.4 T 7 -105.7198070 -0.211067E-06 0.235E-03 2.48 4.6 T 8 -105.7198070 -0.198818E-07 0.136E-03 2.48 7.9 T 9 -105.7198071 -0.429882E-07 0.914E-04 2.48 11.7 T 10 -105.7198071 -0.245480E-08 0.270E-04 2.48 39.7 T SCC iter. ... 0 min, 0.075 sec gradient ... 0 min, 0.044 sec * total energy : -104.2512673 Eh change -0.2177865E-02 Eh gradient norm : 0.0089278 Eh/α predicted -0.2040799E-02 ( -6.29%) displ. norm : 0.3109061 α lambda -0.1185621E-02 maximum displ.: 0.1314461 α in ANC's #17, #16, #6, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -105.7242611 -0.105724E+03 0.669E-02 2.47 0.0 T 2 -105.7242292 0.319617E-04 0.100E-01 2.48 1.0 T 3 -105.7242808 -0.516133E-04 0.289E-02 2.48 1.0 T 4 -105.7242804 0.347986E-06 0.235E-02 2.47 1.0 T 5 -105.7242817 -0.131156E-05 0.111E-02 2.47 1.0 T 6 -105.7242826 -0.861219E-06 0.178E-03 2.47 6.0 T 7 -105.7242826 0.255859E-07 0.167E-03 2.47 6.4 T 8 -105.7242826 -0.625982E-07 0.675E-04 2.47 15.9 T 9 -105.7242826 -0.220554E-08 0.477E-04 2.47 22.5 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -104.2520092 Eh change -0.7419676E-03 Eh gradient norm : 0.0090392 Eh/α predicted -0.6501662E-03 ( -12.37%) displ. norm : 0.4500873 α lambda -0.1244694E-02 maximum displ.: 0.1873899 α in ANC's #16, #17, #6, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -105.7219882 -0.105722E+03 0.876E-02 2.49 0.0 T 2 -105.7219516 0.365998E-04 0.127E-01 2.51 1.0 T 3 -105.7220165 -0.649512E-04 0.427E-02 2.50 1.0 T 4 -105.7220122 0.432288E-05 0.154E-02 2.50 1.0 T 5 -105.7220163 -0.407075E-05 0.185E-02 2.50 1.0 T 6 -105.7220207 -0.437407E-05 0.244E-03 2.50 4.4 T 7 -105.7220207 -0.584978E-07 0.236E-03 2.50 4.5 T 8 -105.7220208 -0.728642E-07 0.679E-04 2.50 15.8 T 9 -105.7220208 -0.193762E-07 0.545E-04 2.50 19.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -104.2527047 Eh change -0.6954517E-03 Eh gradient norm : 0.0104497 Eh/α predicted -0.7484213E-03 ( 7.62%) displ. norm : 0.4052762 α lambda -0.9632634E-03 maximum displ.: 0.1753353 α in ANC's #16, #17, #6, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -105.7171453 -0.105717E+03 0.677E-02 2.50 0.0 T 2 -105.7171413 0.406233E-05 0.667E-02 2.50 1.0 T 3 -105.7171499 -0.861512E-05 0.471E-02 2.50 1.0 T 4 -105.7171528 -0.292849E-05 0.139E-02 2.50 1.0 T 5 -105.7171551 -0.231925E-05 0.792E-03 2.50 1.4 T 6 -105.7171554 -0.300813E-06 0.167E-03 2.50 6.4 T 7 -105.7171555 -0.553177E-07 0.961E-04 2.50 11.2 T 8 -105.7171555 0.333117E-08 0.104E-03 2.50 10.3 T 9 -105.7171555 -0.206733E-07 0.448E-04 2.50 23.9 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -104.2533179 Eh change -0.6131872E-03 Eh gradient norm : 0.0087601 Eh/α predicted -0.5607400E-03 ( -8.55%) displ. norm : 0.3560921 α lambda -0.6128216E-03 maximum displ.: 0.1409654 α in ANC's #16, #5, #6, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -105.7161642 -0.105716E+03 0.512E-02 2.51 0.0 T 2 -105.7161566 0.758455E-05 0.728E-02 2.51 1.0 T 3 -105.7161715 -0.149131E-04 0.263E-02 2.51 1.0 T 4 -105.7161715 0.626937E-07 0.138E-02 2.51 1.0 T 5 -105.7161723 -0.864636E-06 0.547E-03 2.51 2.0 T 6 -105.7161725 -0.114346E-06 0.181E-03 2.51 5.9 T 7 -105.7161725 -0.291411E-07 0.831E-04 2.51 12.9 T 8 -105.7161725 -0.358804E-08 0.776E-04 2.51 13.8 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -104.2537683 Eh change -0.4504247E-03 Eh gradient norm : 0.0059880 Eh/α predicted -0.3452652E-03 ( -23.35%) displ. norm : 0.3795365 α lambda -0.4747037E-03 maximum displ.: 0.1621181 α in ANC's #5, #6, #16, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -105.7191394 -0.105719E+03 0.515E-02 2.53 0.0 T 2 -105.7191334 0.608972E-05 0.711E-02 2.54 1.0 T 3 -105.7191479 -0.145672E-04 0.249E-02 2.54 1.0 T 4 -105.7191471 0.836773E-06 0.140E-02 2.54 1.0 T 5 -105.7191484 -0.131458E-05 0.749E-03 2.53 1.4 T 6 -105.7191489 -0.516858E-06 0.225E-03 2.54 4.8 T 7 -105.7191489 -0.457128E-08 0.152E-03 2.54 7.0 T 8 -105.7191489 -0.241914E-07 0.510E-04 2.54 21.0 T 9 -105.7191489 -0.732527E-09 0.422E-04 2.54 25.4 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -104.2541053 Eh change -0.3370434E-03 Eh gradient norm : 0.0045715 Eh/α predicted -0.2715503E-03 ( -19.43%) displ. norm : 0.3312643 α lambda -0.2880782E-03 maximum displ.: 0.1644323 α in ANC's #5, #6, #12, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -105.7220191 -0.105722E+03 0.461E-02 2.55 0.0 T 2 -105.7220120 0.709726E-05 0.642E-02 2.56 1.0 T 3 -105.7220256 -0.136518E-04 0.215E-02 2.55 1.0 T 4 -105.7220251 0.484270E-06 0.135E-02 2.55 1.0 T 5 -105.7220261 -0.977799E-06 0.668E-03 2.55 1.6 T 6 -105.7220265 -0.369605E-06 0.159E-03 2.55 6.7 T 7 -105.7220265 -0.366948E-08 0.112E-03 2.55 9.6 T 8 -105.7220265 -0.859528E-08 0.367E-04 2.55 29.2 T 9 -105.7220265 -0.195939E-09 0.383E-04 2.55 28.0 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -104.2543143 Eh change -0.2089322E-03 Eh gradient norm : 0.0045771 Eh/α predicted -0.1598482E-03 ( -23.49%) displ. norm : 0.3058222 α lambda -0.2340596E-03 maximum displ.: 0.1681409 α in ANC's #5, #6, #10, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -105.7237329 -0.105724E+03 0.457E-02 2.57 0.0 T 2 -105.7237250 0.790722E-05 0.638E-02 2.57 1.0 T 3 -105.7237382 -0.132362E-04 0.214E-02 2.57 1.0 T 4 -105.7237379 0.279151E-06 0.148E-02 2.57 1.0 T 5 -105.7237387 -0.816697E-06 0.640E-03 2.57 1.7 T 6 -105.7237390 -0.276334E-06 0.119E-03 2.57 9.0 T 7 -105.7237390 -0.255739E-09 0.111E-03 2.57 9.7 T 8 -105.7237390 -0.544227E-08 0.420E-04 2.57 25.5 T 9 -105.7237390 -0.128978E-08 0.338E-04 2.57 31.7 T SCC iter. ... 0 min, 0.067 sec gradient ... 0 min, 0.044 sec * total energy : -104.2544881 Eh change -0.1738322E-03 Eh gradient norm : 0.0040262 Eh/α predicted -0.1279760E-03 ( -26.38%) displ. norm : 0.3096590 α lambda -0.2178071E-03 maximum displ.: 0.1814047 α in ANC's #5, #6, #9, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -105.7242536 -0.105724E+03 0.525E-02 2.57 0.0 T 2 -105.7242432 0.104125E-04 0.722E-02 2.58 1.0 T 3 -105.7242587 -0.154665E-04 0.250E-02 2.57 1.0 T 4 -105.7242583 0.359459E-06 0.199E-02 2.57 1.0 T 5 -105.7242594 -0.109203E-05 0.591E-03 2.57 1.8 T 6 -105.7242596 -0.225503E-06 0.947E-04 2.57 11.3 T 7 -105.7242596 0.687650E-08 0.114E-03 2.57 9.4 T 8 -105.7242596 -0.113071E-07 0.487E-04 2.57 22.0 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -104.2546519 Eh change -0.1637413E-03 Eh gradient norm : 0.0034792 Eh/α predicted -0.1193483E-03 ( -27.11%) displ. norm : 0.3074216 α lambda -0.1871383E-03 maximum displ.: 0.1877754 α in ANC's #5, #9, #15, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -105.7230642 -0.105723E+03 0.536E-02 2.57 0.0 T 2 -105.7230478 0.164124E-04 0.734E-02 2.58 1.0 T 3 -105.7230696 -0.218092E-04 0.275E-02 2.57 1.0 T 4 -105.7230682 0.148586E-05 0.271E-02 2.57 1.0 T 5 -105.7230707 -0.256082E-05 0.313E-03 2.57 3.4 T 6 -105.7230708 -0.549800E-07 0.121E-03 2.57 8.8 T 7 -105.7230708 -0.248903E-07 0.880E-04 2.57 12.2 T 8 -105.7230708 -0.106592E-07 0.477E-04 2.57 22.5 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -104.2547958 Eh change -0.1439683E-03 Eh gradient norm : 0.0032578 Eh/α predicted -0.1024154E-03 ( -28.86%) displ. norm : 0.2996975 α lambda -0.1630114E-03 maximum displ.: 0.1851842 α in ANC's #5, #15, #9, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -105.7222093 -0.105722E+03 0.521E-02 2.57 0.0 T 2 -105.7221908 0.185063E-04 0.666E-02 2.58 1.0 T 3 -105.7222146 -0.238140E-04 0.302E-02 2.57 1.0 T 4 -105.7222114 0.319588E-05 0.266E-02 2.57 1.0 T 5 -105.7222163 -0.486966E-05 0.296E-03 2.57 3.6 T 6 -105.7222163 -0.177595E-07 0.155E-03 2.57 6.9 T 7 -105.7222163 -0.445737E-07 0.634E-04 2.57 16.9 T 8 -105.7222163 -0.325736E-08 0.354E-04 2.57 30.3 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -104.2549226 Eh change -0.1268142E-03 Eh gradient norm : 0.0032641 Eh/α predicted -0.8882721E-04 ( -29.95%) displ. norm : 0.2972440 α lambda -0.1483835E-03 maximum displ.: 0.1888889 α in ANC's #5, #15, #9, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -105.7214671 -0.105721E+03 0.513E-02 2.57 0.0 T 2 -105.7214467 0.203370E-04 0.704E-02 2.57 1.0 T 3 -105.7214735 -0.268076E-04 0.284E-02 2.57 1.0 T 4 -105.7214689 0.459717E-05 0.241E-02 2.57 1.0 T 5 -105.7214747 -0.577951E-05 0.330E-03 2.57 3.2 T 6 -105.7214748 -0.854878E-07 0.133E-03 2.57 8.1 T 7 -105.7214748 -0.227834E-07 0.794E-04 2.57 13.5 T 8 -105.7214748 -0.663486E-08 0.305E-04 2.57 35.2 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -104.2550409 Eh change -0.1182136E-03 Eh gradient norm : 0.0032047 Eh/α predicted -0.8074787E-04 ( -31.69%) displ. norm : 0.2932151 α lambda -0.1505217E-03 maximum displ.: 0.1880378 α in ANC's #5, #12, #9, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -105.7222331 -0.105722E+03 0.450E-02 2.57 0.0 T 2 -105.7222249 0.813362E-05 0.462E-02 2.57 1.0 T 3 -105.7222337 -0.879449E-05 0.336E-02 2.57 1.0 T 4 -105.7222327 0.986332E-06 0.147E-02 2.57 1.0 T 5 -105.7222372 -0.446106E-05 0.390E-03 2.57 2.8 T 6 -105.7222375 -0.286859E-06 0.109E-03 2.57 9.8 T 7 -105.7222375 -0.520744E-08 0.664E-04 2.57 16.1 T 8 -105.7222375 -0.551110E-08 0.252E-04 2.57 42.6 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -104.2551585 Eh change -0.1176953E-03 Eh gradient norm : 0.0032162 Eh/α predicted -0.8173354E-04 ( -30.55%) displ. norm : 0.3366303 α lambda -0.1691297E-03 maximum displ.: 0.2181262 α in ANC's #5, #6, #16, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -105.7215215 -0.105722E+03 0.549E-02 2.57 0.0 T 2 -105.7215094 0.121413E-04 0.716E-02 2.57 1.0 T 3 -105.7215250 -0.156408E-04 0.304E-02 2.57 1.0 T 4 -105.7215248 0.202505E-06 0.185E-02 2.57 1.0 T 5 -105.7215264 -0.158297E-05 0.265E-03 2.57 4.0 T 6 -105.7215265 -0.114069E-06 0.811E-04 2.57 13.2 T 7 -105.7215265 0.849148E-08 0.977E-04 2.57 11.0 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -104.2552738 Eh change -0.1152370E-03 Eh gradient norm : 0.0044848 Eh/α predicted -0.9415222E-04 ( -18.30%) displ. norm : 0.2923229 α lambda -0.1690074E-03 maximum displ.: 0.1890710 α in ANC's #5, #12, #8, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -105.7238082 -0.105724E+03 0.421E-02 2.57 0.0 T 2 -105.7238054 0.283163E-05 0.367E-02 2.57 1.0 T 3 -105.7238062 -0.788699E-06 0.318E-02 2.57 1.0 T 4 -105.7238091 -0.287344E-05 0.133E-02 2.57 1.0 T 5 -105.7238099 -0.842040E-06 0.198E-03 2.57 5.4 T 6 -105.7238100 -0.576005E-07 0.637E-04 2.57 16.8 T 7 -105.7238100 -0.624740E-08 0.584E-04 2.57 18.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2553923 Eh change -0.1185359E-03 Eh gradient norm : 0.0036612 Eh/α predicted -0.9172752E-04 ( -22.62%) displ. norm : 0.2617582 α lambda -0.1255786E-03 maximum displ.: 0.1802895 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -105.7241768 -0.105724E+03 0.373E-02 2.57 0.0 T 2 -105.7241722 0.461252E-05 0.322E-02 2.57 1.0 T 3 -105.7241724 -0.195725E-06 0.324E-02 2.57 1.0 T 4 -105.7241761 -0.369579E-05 0.116E-02 2.57 1.0 T 5 -105.7241790 -0.294161E-05 0.277E-03 2.57 3.9 T 6 -105.7241791 -0.654667E-07 0.754E-04 2.57 14.2 T 7 -105.7241791 -0.139248E-07 0.494E-04 2.57 21.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2554944 Eh change -0.1021014E-03 Eh gradient norm : 0.0030406 Eh/α predicted -0.6709231E-04 ( -34.29%) displ. norm : 0.2592214 α lambda -0.1306001E-03 maximum displ.: 0.1809277 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -105.7246667 -0.105725E+03 0.362E-02 2.57 0.0 T 2 -105.7246592 0.741387E-05 0.379E-02 2.57 1.0 T 3 -105.7246680 -0.872440E-05 0.267E-02 2.57 1.0 T 4 -105.7246650 0.292354E-05 0.129E-02 2.57 1.0 T 5 -105.7246706 -0.560364E-05 0.484E-03 2.57 2.2 T 6 -105.7246708 -0.183720E-06 0.831E-04 2.57 12.9 T 7 -105.7246708 -0.179059E-07 0.572E-04 2.57 18.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2555926 Eh change -0.9817087E-04 Eh gradient norm : 0.0024665 Eh/α predicted -0.6969251E-04 ( -29.01%) displ. norm : 0.2501708 α lambda -0.1019227E-03 maximum displ.: 0.1765746 α in ANC's #5, #8, #4, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -105.7242427 -0.105724E+03 0.355E-02 2.57 0.0 T 2 -105.7242387 0.399087E-05 0.342E-02 2.58 1.0 T 3 -105.7242424 -0.366296E-05 0.285E-02 2.57 1.0 T 4 -105.7242426 -0.221336E-06 0.852E-03 2.57 1.3 T 5 -105.7242453 -0.273645E-05 0.535E-03 2.57 2.0 T 6 -105.7242458 -0.426689E-06 0.683E-04 2.57 15.7 T 7 -105.7242458 -0.497998E-08 0.551E-04 2.57 19.5 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2556636 Eh change -0.7104888E-04 Eh gradient norm : 0.0026885 Eh/α predicted -0.5415298E-04 ( -23.78%) displ. norm : 0.1988934 α lambda -0.6799850E-04 maximum displ.: 0.1420614 α in ANC's #5, #8, #4, ... * RMSD in coord.: 0.4953929 α energy gain -0.1579419E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 9.9372746773389743E-003 Lowest eigenvalues of input Hessian 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010000 0.010096 0.010133 0.010147 0.010257 0.010581 0.010744 0.010882 0.011015 0.011150 0.011409 0.011561 Highest eigenvalues 1.522105 1.524937 1.908692 1.920801 1.926990 2.055167 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -105.7235781 -0.105724E+03 0.263E-02 2.57 0.0 T 2 -105.7235778 0.288841E-06 0.217E-02 2.57 1.0 T 3 -105.7235774 0.333008E-06 0.226E-02 2.57 1.0 T 4 -105.7235787 -0.122983E-05 0.329E-03 2.57 3.3 T 5 -105.7235790 -0.354096E-06 0.424E-03 2.57 2.5 T 6 -105.7235791 -0.626842E-07 0.386E-04 2.57 27.8 T 7 -105.7235791 -0.328356E-09 0.388E-04 2.57 27.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2557163 Eh change -0.5269494E-04 Eh gradient norm : 0.0024462 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0407526 α lambda -0.3002831E-04 maximum displ.: 0.0160600 α in ANC's #4, #17, #5, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -105.7243166 -0.105724E+03 0.953E-03 2.57 0.0 T 2 -105.7243155 0.103310E-05 0.160E-02 2.57 1.0 T 3 -105.7243171 -0.155549E-05 0.343E-03 2.57 3.1 T 4 -105.7243171 0.196513E-07 0.315E-03 2.57 3.4 T 5 -105.7243171 -0.256568E-07 0.131E-03 2.57 8.2 T 6 -105.7243171 -0.130504E-07 0.421E-04 2.57 25.5 T 7 -105.7243171 -0.186319E-08 0.149E-04 2.57 72.1 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2557413 Eh change -0.2494302E-04 Eh gradient norm : 0.0011142 Eh/α predicted -0.1517840E-04 ( -39.15%) displ. norm : 0.1869782 α lambda -0.6047511E-04 maximum displ.: 0.0778736 α in ANC's #4, #17, #5, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -105.7250804 -0.105725E+03 0.429E-02 2.57 0.0 T 2 -105.7250528 0.275885E-04 0.778E-02 2.57 1.0 T 3 -105.7250918 -0.390199E-04 0.138E-02 2.57 1.0 T 4 -105.7250914 0.378627E-06 0.134E-02 2.57 1.0 T 5 -105.7250918 -0.414891E-06 0.610E-03 2.57 1.8 T 6 -105.7250921 -0.273569E-06 0.155E-03 2.57 6.9 T 7 -105.7250921 -0.263017E-07 0.651E-04 2.57 16.5 T 8 -105.7250921 -0.534691E-08 0.407E-04 2.57 26.4 T SCC iter. ... 0 min, 0.060 sec gradient ... 0 min, 0.044 sec * total energy : -104.2557733 Eh change -0.3198445E-04 Eh gradient norm : 0.0034282 Eh/α predicted -0.3070859E-04 ( -3.99%) displ. norm : 0.0364243 α lambda -0.2698302E-04 maximum displ.: 0.0156104 α in ANC's #5, #4, #49, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -105.7245739 -0.105725E+03 0.114E-02 2.56 0.0 T 2 -105.7245734 0.503988E-06 0.168E-02 2.56 1.0 T 3 -105.7245742 -0.798693E-06 0.523E-03 2.56 2.0 T 4 -105.7245742 -0.117726E-07 0.265E-03 2.56 4.1 T 5 -105.7245743 -0.421756E-07 0.113E-03 2.56 9.5 T 6 -105.7245743 -0.558715E-08 0.323E-04 2.56 33.2 T 7 -105.7245743 -0.880419E-09 0.148E-04 2.56 72.3 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2557883 Eh change -0.1499746E-04 Eh gradient norm : 0.0022073 Eh/α predicted -0.1351703E-04 ( -9.87%) displ. norm : 0.0400461 α lambda -0.2195952E-04 maximum displ.: 0.0164073 α in ANC's #4, #5, #13, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -105.7240101 -0.105724E+03 0.712E-03 2.56 0.0 T 2 -105.7240098 0.239744E-06 0.878E-03 2.56 1.2 T 3 -105.7240104 -0.518629E-06 0.450E-03 2.56 2.4 T 4 -105.7240103 0.496971E-07 0.235E-03 2.56 4.6 T 5 -105.7240104 -0.810967E-07 0.142E-03 2.56 7.6 T 6 -105.7240104 -0.282071E-07 0.256E-04 2.56 41.8 T 7 -105.7240104 0.746496E-10 0.189E-04 2.56 56.6 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558042 Eh change -0.1593074E-04 Eh gradient norm : 0.0008720 Eh/α predicted -0.1100476E-04 ( -30.92%) displ. norm : 0.1272029 α lambda -0.2157772E-04 maximum displ.: 0.0612951 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -105.7233037 -0.105723E+03 0.176E-02 2.56 0.0 T 2 -105.7233026 0.110775E-05 0.220E-02 2.56 1.0 T 3 -105.7233046 -0.206626E-05 0.107E-02 2.56 1.0 T 4 -105.7233044 0.224782E-06 0.549E-03 2.56 2.0 T 5 -105.7233048 -0.421399E-06 0.295E-03 2.56 3.6 T 6 -105.7233049 -0.558981E-07 0.378E-04 2.56 28.3 T 7 -105.7233049 0.791644E-09 0.361E-04 2.56 29.7 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558225 Eh change -0.1828856E-04 Eh gradient norm : 0.0022491 Eh/α predicted -0.1087298E-04 ( -40.55%) displ. norm : 0.0827928 α lambda -0.1510487E-04 maximum displ.: 0.0412805 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -105.7233223 -0.105723E+03 0.119E-02 2.56 0.0 T 2 -105.7233220 0.294673E-06 0.140E-02 2.56 1.0 T 3 -105.7233225 -0.486456E-06 0.656E-03 2.56 1.6 T 4 -105.7233225 0.832715E-08 0.343E-03 2.56 3.1 T 5 -105.7233225 -0.673133E-07 0.146E-03 2.56 7.4 T 6 -105.7233225 -0.118100E-07 0.208E-04 2.56 51.4 T 7 -105.7233225 0.299991E-10 0.215E-04 2.56 49.8 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558347 Eh change -0.1222153E-04 Eh gradient norm : 0.0018847 Eh/α predicted -0.7622365E-05 ( -37.63%) displ. norm : 0.2326864 α lambda -0.2547173E-04 maximum displ.: 0.1169650 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -105.7237926 -0.105724E+03 0.308E-02 2.56 0.0 T 2 -105.7237910 0.158754E-05 0.336E-02 2.56 1.0 T 3 -105.7237935 -0.246198E-05 0.180E-02 2.56 1.0 T 4 -105.7237937 -0.159058E-06 0.737E-03 2.56 1.5 T 5 -105.7237940 -0.338235E-06 0.348E-03 2.56 3.1 T 6 -105.7237941 -0.572281E-07 0.551E-04 2.56 19.5 T 7 -105.7237941 -0.558984E-09 0.486E-04 2.56 22.1 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558575 Eh change -0.2282770E-04 Eh gradient norm : 0.0007957 Eh/α predicted -0.1304256E-04 ( -42.87%) displ. norm : 0.1017707 α lambda -0.7526842E-05 maximum displ.: 0.0530190 α in ANC's #4, #5, #8, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -105.7240198 -0.105724E+03 0.127E-02 2.56 0.0 T 2 -105.7240197 0.230575E-07 0.876E-03 2.56 1.2 T 3 -105.7240190 0.692743E-06 0.121E-02 2.56 1.0 T 4 -105.7240199 -0.830350E-06 0.227E-03 2.56 4.7 T 5 -105.7240199 -0.713791E-07 0.912E-04 2.56 11.8 T 6 -105.7240200 -0.559426E-08 0.267E-04 2.56 40.2 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558662 Eh change -0.8702989E-05 Eh gradient norm : 0.0005565 Eh/α predicted -0.3784093E-05 ( -56.52%) displ. norm : 0.1372002 α lambda -0.1056834E-04 maximum displ.: 0.0699574 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -105.7242666 -0.105724E+03 0.180E-02 2.56 0.0 T 2 -105.7242661 0.515977E-06 0.166E-02 2.56 1.0 T 3 -105.7242665 -0.402764E-06 0.129E-02 2.56 1.0 T 4 -105.7242668 -0.360494E-06 0.260E-03 2.56 4.1 T 5 -105.7242670 -0.165598E-06 0.129E-03 2.56 8.3 T 6 -105.7242670 -0.101859E-07 0.373E-04 2.56 28.8 T 7 -105.7242670 -0.138432E-08 0.277E-04 2.56 38.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558763 Eh change -0.1010331E-04 Eh gradient norm : 0.0006599 Eh/α predicted -0.5332918E-05 ( -47.22%) displ. norm : 0.1085243 α lambda -0.7389679E-05 maximum displ.: 0.0557182 α in ANC's #4, #8, #5, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -105.7242334 -0.105724E+03 0.139E-02 2.56 0.0 T 2 -105.7242330 0.395164E-06 0.131E-02 2.56 1.0 T 3 -105.7242333 -0.311850E-06 0.109E-02 2.56 1.0 T 4 -105.7242335 -0.193246E-06 0.428E-03 2.56 2.5 T 5 -105.7242337 -0.175584E-06 0.845E-04 2.56 12.7 T 6 -105.7242337 -0.215027E-08 0.377E-04 2.56 28.5 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558832 Eh change -0.6884664E-05 Eh gradient norm : 0.0006013 Eh/α predicted -0.3718303E-05 ( -45.99%) displ. norm : 0.0860978 α lambda -0.5185456E-05 maximum displ.: 0.0452793 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -105.7241498 -0.105724E+03 0.102E-02 2.56 0.0 T 2 -105.7241489 0.853509E-06 0.883E-03 2.56 1.2 T 3 -105.7241491 -0.213501E-06 0.103E-02 2.56 1.0 T 4 -105.7241492 -0.100753E-06 0.487E-03 2.56 2.2 T 5 -105.7241502 -0.967906E-06 0.114E-03 2.56 9.4 T 6 -105.7241502 -0.103974E-07 0.445E-04 2.56 24.1 T 7 -105.7241502 -0.171566E-08 0.141E-04 2.56 75.8 T SCC iter. ... 0 min, 0.052 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558893 Eh change -0.6128530E-05 Eh gradient norm : 0.0004518 Eh/α predicted -0.2604909E-05 ( -57.50%) displ. norm : 0.1325069 α lambda -0.7925257E-05 maximum displ.: 0.0680835 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -105.7240918 -0.105724E+03 0.157E-02 2.56 0.0 T 2 -105.7240891 0.263494E-05 0.151E-02 2.56 1.0 T 3 -105.7240918 -0.268417E-05 0.130E-02 2.56 1.0 T 4 -105.7240921 -0.239755E-06 0.766E-03 2.56 1.4 T 5 -105.7240932 -0.110329E-05 0.263E-03 2.56 4.1 T 6 -105.7240932 -0.425304E-07 0.651E-04 2.56 16.5 T 7 -105.7240932 -0.848036E-08 0.344E-04 2.56 31.2 T SCC iter. ... 0 min, 0.053 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558969 Eh change -0.7579845E-05 Eh gradient norm : 0.0004629 Eh/α predicted -0.3997926E-05 ( -47.26%) displ. norm : 0.0736457 α lambda -0.3225083E-05 maximum displ.: 0.0391933 α in ANC's #4, #8, #1, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -105.7240833 -0.105724E+03 0.868E-03 2.55 0.0 T 2 -105.7240831 0.189994E-06 0.773E-03 2.55 1.4 T 3 -105.7240833 -0.184128E-06 0.593E-03 2.55 1.8 T 4 -105.7240835 -0.142659E-06 0.242E-03 2.55 4.4 T 5 -105.7240835 -0.357316E-07 0.661E-04 2.55 16.2 T 6 -105.7240835 -0.990934E-08 0.173E-04 2.55 61.9 T SCC iter. ... 0 min, 0.046 sec gradient ... 0 min, 0.044 sec * total energy : -104.2558996 Eh change -0.2674873E-05 Eh gradient norm : 0.0004171 Eh/α predicted -0.1617981E-05 ( -39.51%) displ. norm : 0.0390767 α lambda -0.1704401E-05 maximum displ.: 0.0210284 α in ANC's #4, #1, #8, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 34 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.0160302 Eh -10.0591 kcal/mol total RMSD : 0.5796424 a0 0.3067 Å total power (kW/mol): -1.2378574 (step) -9.6702 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 0 min, 4.352 sec optimizer setup ... 0 min, 0.001 sec ( 0.029%) model hessian ... 0 min, 0.438 sec ( 10.067%) ANC generation ... 0 min, 0.015 sec ( 0.350%) coordinate transformation ... 0 min, 0.001 sec ( 0.033%) single point calculation ... 0 min, 3.859 sec ( 88.671%) optimization log ... 0 min, 0.015 sec ( 0.336%) hessian update ... 0 min, 0.002 sec ( 0.040%) rational function ... 0 min, 0.011 sec ( 0.257%) ================ final structure: ================ 87 xtb: 6.5.1 (b24c23e) N -3.95378278466262 -3.30198075848682 2.51226045072495 C -4.10579808783864 -3.97665740071704 1.23101059090496 C -3.26966564986702 -5.25241487734207 1.23818818725497 N -3.65425203005905 -6.01158424948812 2.43288775873226 C -4.74198520441551 -6.95485321910939 2.14070086197972 C -5.67804932925026 -6.89872488926331 3.34719937200374 N -5.92717715885459 -5.48730250515334 3.59664221528905 Mo -4.34232886116506 -4.46206728211211 4.02455466676783 N -2.58148665334119 -4.99402435877040 4.73871805934931 C -1.70329216462345 -5.69589507909920 3.80713290058475 C -2.50796807295099 -6.70919727486211 3.01116875597234 H -0.89781121323523 -6.23131511828516 4.31807344410667 H -1.22159898239964 -4.97649773825738 3.12481261965514 H -2.87238980027671 -7.48356791967440 3.69450487555673 H -1.89251388345196 -7.18995838872521 2.23715759200371 H -6.58774959866355 -7.47017006920588 3.15243024684284 H -5.18948803753216 -7.36743535029000 4.21530400248706 H -5.29214300066935 -6.62077775053384 1.25754065198978 H -4.36308805101788 -7.96573469472701 1.94862092072809 H -3.78675185754361 -3.35088629075896 0.39542260614013 H -5.16383579630352 -4.23152537060872 1.05870913170609 H -2.21404944803582 -4.97521521966731 1.29960828469718 H -3.41356487566238 -5.83911373668992 0.32218333333115 C -1.58974101026967 0.35246933411111 0.89476062414906 C -1.37758948750562 -0.55551179880015 1.83608515484097 C -0.36704742816054 -0.33925937548109 2.92398110803786 C -2.07117756021976 -1.89478497893547 1.82884431662561 C -3.52678639548207 -1.90629474569631 2.39205675343300 C -4.48496317544903 -1.09401559378691 1.50529140503734 C -3.52142024710888 -1.24352012397706 3.76787931429226 C -6.78976088667551 -5.46764364736769 6.62656881458257 C -7.83745189873378 -5.01520133371580 5.94837788658833 C -8.75506216747021 -3.96222434028984 6.49702476161574 C -8.20572347137673 -5.57830098006621 4.60350202472780 C -7.31652131082067 -5.06860025532575 3.42960393584970 C -7.93213777604137 -5.59875028567671 2.11515053084811 C -7.38563892274132 -3.53968714410753 3.33526567244859 C -2.62548080102887 -6.55817231868672 8.86144015550704 C -2.51805753798702 -6.61423067259930 7.54263215290763 C -3.48107550988382 -7.38740979401848 6.69529543037649 C -1.41126276469939 -5.92214452287623 6.79796403841804 C -1.85453380931925 -4.66703018150512 5.97720042273083 C -0.58932317124289 -3.84996197470314 5.63422626946242 C -2.69656408675524 -3.80988441256884 6.92288208767641 H -1.08183613034583 1.30265356234424 0.89950469067483 H -2.27279921901935 0.19073563967775 0.07855844421932 H -0.78854512181654 -0.54042181260215 3.90586075815021 H 0.01102154063005 0.67981510610242 2.90716066478468 H 0.47574431964013 -1.01650520972256 2.77874581000726 H -1.49322788104328 -2.59486763976701 2.43846539342268 H -2.08316642392345 -2.26197174762433 0.80130066641320 H -4.22303255296312 -0.04178390229882 1.55924059717521 H -5.50286227344295 -1.21335588351756 1.87059246915747 H -4.45086720091305 -1.39287758766005 0.46133169413599 H -4.53488295276779 -1.17728525606881 4.15604965841966 H -2.90429293514244 -1.81661351067838 4.45850486490156 H -3.12567391945082 -0.23573156626028 3.67863209778855 H -6.19089137700425 -6.28474919575418 6.26172183334693 H -6.53255998462062 -5.08913614827954 7.60312636145587 H -9.74356811962792 -4.39564667760208 6.65248509647199 H -8.87299700628876 -3.13360408396748 5.80134252186694 H -8.40382551645054 -3.58361789057898 7.45488501683109 H -8.12738731940123 -6.66721624094426 4.64023609588345 H -9.24076472348531 -5.32478117845904 4.37401366115336 H -8.09900789085492 -6.67242384165111 2.12280627484506 H -7.29675745848446 -5.34690376498983 1.26863497693148 H -8.89820368146465 -5.12590368314706 1.95869201241056 H -8.41553333652904 -3.23030576532988 3.17138025975866 H -7.02021874244047 -3.06102257223859 4.23602030934436 H -6.78679726504354 -3.19571383602795 2.49228486302501 H -3.41430118146256 -7.06560730358065 9.39156222206657 H -1.92735111195035 -6.00960833898207 9.47100810377971 H -3.91296887704556 -6.71069142727084 5.94594292505190 H -2.96038024989524 -8.19536367704481 6.17975743189969 H -4.27532656682871 -7.81918145383038 7.29938531274548 H -0.66484828598770 -5.57958428299646 7.51572990141146 H -0.92241290398897 -6.65396333065939 6.15226498249909 H 0.19382734227333 -4.46538444332977 5.19978230600208 H -0.18962357014217 -3.39089274203861 6.53439771961983 H -0.84671816903919 -3.06027886779200 4.93065753864289 H -3.65967838467663 -4.28125498199663 7.11081056891369 H -2.17575848704969 -3.71562599023289 7.87268477429823 H -2.83075840707699 -2.81432785432744 6.50719854942770 N -4.92885307535566 -3.35949996209507 5.22361190007425 N -5.48330409907850 -2.50706764110509 6.05988484991483 H -4.87454730540283 -2.12528887741871 6.78348471088449 H -6.39776953425083 -2.78407345035643 6.41723972122535 Bond Distances (Angstroems) --------------------------- N1-C2=1.4560 N1-Mo8=1.9452 N1-C28=1.4645 C2-N1=1.4560 C2-C3=1.5254 C2-Mo8=2.8453 C2-H20=1.0916 C2-H21=1.1019 C3-C2=1.5254 C3-N4=1.4668 C3-H22=1.0931 C3-H23=1.0973 N4-C3=1.4668 N4-C5=1.4691 N4-Mo8=2.3255 N4-C11=1.4612 C5-N4=1.4691 C5-C6=1.5281 C5-H18=1.0928 C5-H19=1.0965 C6-C5=1.5281 C6-N7=1.4548 C6-Mo8=2.8601 C6-H16=1.0918 C6-H17=1.1009 N7-C6=1.4548 N7-Mo8=1.9354 N7-C35=1.4606 Mo8-N1=1.9452 Mo8-C2=2.8453 Mo8-N4=2.3255 Mo8-C6=2.8601 Mo8-N7=1.9354 Mo8-N9=1.9732 Mo8-N84=1.7313 N9-Mo8=1.9732 N9-C10=1.4600 N9-C42=1.4728 C10-N9=1.4600 C10-C11=1.5192 C10-H12=1.0939 C10-H13=1.1023 C11-N4=1.4612 C11-C10=1.5192 C11-H14=1.0952 C11-H15=1.0995 H12-C10=1.0939 H13-C10=1.1023 H14-C11=1.0952 H15-C11=1.0995 H16-C6=1.0918 H17-C6=1.1009 H18-C5=1.0928 H19-C5=1.0965 H20-C2=1.0916 H21-C2=1.1019 H22-C3=1.0931 H23-C3=1.0973 C24-C25=1.3250 C24-H45=1.0774 C24-H46=1.0765 C25-C24=1.3250 C25-C26=1.5005 C25-C27=1.5082 C26-C25=1.5005 C26-H47=1.0873 C26-H48=1.0871 C26-H49=1.0909 C27-C25=1.5082 C27-C28=1.5608 C27-H50=1.0935 C27-H51=1.0912 C28-N1=1.4645 C28-C27=1.5608 C28-C29=1.5376 C28-C30=1.5272 C29-C28=1.5376 C29-H52=1.0857 C29-H53=1.0880 C29-H54=1.0864 C30-C28=1.5272 C30-H55=1.0873 C30-H56=1.0891 C30-H57=1.0864 C31-C32=1.3275 C31-H58=1.0768 C31-H59=1.0785 C32-C31=1.3275 C32-C33=1.5006 C32-C34=1.5038 C33-C32=1.5006 C33-H60=1.0905 C33-H61=1.0883 C33-H62=1.0882 C34-C32=1.5038 C34-C35=1.5584 C34-H63=1.0923 C34-H64=1.0901 C35-N7=1.4606 C35-C34=1.5584 C35-C36=1.5453 C35-C37=1.5334 C36-C35=1.5453 C36-H65=1.0866 C36-H66=1.0880 C36-H67=1.0869 C37-C35=1.5334 C37-H68=1.0878 C37-H69=1.0835 C37-H70=1.0897 C38-C39=1.3244 C38-H71=1.0774 C38-H72=1.0770 C39-C38=1.3244 C39-C40=1.4977 C39-C41=1.5028 C40-C39=1.4977 C40-H73=1.0982 C40-H74=1.0907 C40-H75=1.0873 C41-C39=1.5028 C41-C42=1.5638 C41-H76=1.0907 C41-H77=1.0915 C42-N9=1.4728 C42-C41=1.5638 C42-C43=1.5447 C42-C44=1.5291 C43-C42=1.5447 C43-H78=1.0867 C43-H79=1.0867 C43-H80=1.0885 C44-C42=1.5291 C44-H81=1.0886 C44-H82=1.0873 C44-H83=1.0872 H45-C24=1.0774 H46-C24=1.0765 H47-C26=1.0873 H48-C26=1.0871 H49-C26=1.0909 H50-C27=1.0935 H51-C27=1.0912 H52-C29=1.0857 H53-C29=1.0880 H54-C29=1.0864 H55-C30=1.0873 H56-C30=1.0891 H57-C30=1.0864 H58-C31=1.0768 H59-C31=1.0785 H60-C33=1.0905 H61-C33=1.0883 H62-C33=1.0882 H63-C34=1.0923 H64-C34=1.0901 H65-C36=1.0866 H66-C36=1.0880 H67-C36=1.0869 H68-C37=1.0878 H69-C37=1.0835 H70-C37=1.0897 H71-C38=1.0774 H72-C38=1.0770 H73-C40=1.0982 H74-C40=1.0907 H75-C40=1.0873 H76-C41=1.0907 H77-C41=1.0915 H78-C43=1.0867 H79-C43=1.0867 H80-C43=1.0885 H81-C44=1.0886 H82-C44=1.0873 H83-C44=1.0872 N84-Mo8=1.7313 N84-N85=1.3166 N85-N84=1.3166 N85-H86=1.0198 N85-H87=1.0201 H86-N85=1.0198 H87-N85=1.0201 C H Rav=1.0892 sigma=0.0061 Rmin=1.0765 Rmax=1.1023 51 C C Rav=1.4982 sigma=0.0732 Rmin=1.3244 Rmax=1.5638 21 N H Rav=1.0200 sigma=0.0002 Rmin=1.0198 Rmax=1.0201 2 N C Rav=1.4629 sigma=0.0056 Rmin=1.4548 Rmax=1.4728 9 N N Rav=1.3166 sigma=0.0000 Rmin=1.3166 Rmax=1.3166 1 Mo C Rav=2.8527 sigma=0.0074 Rmin=2.8453 Rmax=2.8601 2 Mo N Rav=1.9821 sigma=0.1921 Rmin=1.7313 Rmax=2.3255 5 selected bond angles (degree) -------------------- Mo8-N1-C2=112.76 C28-N1-C2=113.57 C28-N1-Mo8=133.66 C3-C2-N1=109.04 Mo8-C2-N1= 39.08 Mo8-C2-C3= 84.16 H20-C2-N1=112.18 H20-C2-C3=108.84 H20-C2-Mo8=150.89 H21-C2-N1=110.18 H21-C2-C3=109.49 H21-C2-Mo8= 91.96 H21-C2-H20=107.07 N4-C3-C2=107.04 H22-C3-C2=108.51 H22-C3-N4=109.80 H23-C3-C2=111.80 H23-C3-N4=111.64 H23-C3-H22=108.01 C5-N4-C3=111.37 Mo8-N4-C3=106.87 Mo8-N4-C5=110.17 C11-N4-C3=111.33 C11-N4-C5=110.67 C11-N4-Mo8=106.22 C6-C5-N4=105.84 H18-C5-N4=109.71 H18-C5-C6=108.57 H19-C5-N4=111.77 H19-C5-C6=112.57 H19-C5-H18=108.31 N7-C6-C5=106.02 Mo8-C6-C5= 86.11 Mo8-C6-N7= 38.08 H16-C6-C5=110.51 H16-C6-N7=113.31 H16-C6-Mo8=151.32 H17-C6-C5=109.58 H17-C6-N7=110.72 H17-C6-Mo8= 88.21 H17-C6-H16=106.71 Mo8-N7-C6=114.31 C35-N7-C6=114.92 C35-N7-Mo8=130.72 C2-Mo8-N1= 28.16 N4-Mo8-N1= 78.82 N4-Mo8-C2= 54.34 C6-Mo8-N1=114.66 C6-Mo8-C2= 87.23 C6-Mo8-N4= 53.73 N7-Mo8-N1=107.91 N7-Mo8-C2= 86.64 N7-Mo8-N4= 74.81 N7-Mo8-C6= 27.62 N9-Mo8-N1=105.30 N9-Mo8-C2=109.10 N9-Mo8-N4= 78.70 N9-Mo8-C6=105.83 N9-Mo8-N7=131.91 N84-Mo8-N1=103.08 N84-Mo8-C2=126.83 N84-Mo8-N4=176.98 N84-Mo8-C6=123.25 N84-Mo8-N7=102.30 N84-Mo8-N9=102.91 C10-N9-Mo8=115.81 C42-N9-Mo8=133.23 C42-N9-C10=110.27 C11-C10-N9=109.66 H12-C10-N9=112.34 H12-C10-C11=107.96 H13-C10-N9=110.12 H13-C10-C11=110.03 H13-C10-H12=106.67 selected dihedral angles (degree) --------------------------------- C3-C2-N1-Mo8=306.56 C3-C2-N1-C28=125.83 Mo8-C2-N1-C28=179.27 H20-C2-N1-Mo8=185.93 H20-C2-N1-C28= 5.20 H21-C2-N1-Mo8= 66.75 H21-C2-N1-C28=246.02 N4-C3-C2-N1= 52.91 N4-C3-C2-Mo8= 22.31 N4-C3-C2-H20=175.56 N4-C3-C2-H21=292.29 H22-C3-C2-N1=294.47 H22-C3-C2-Mo8=263.87 H22-C3-C2-H20= 57.13 H22-C3-C2-H21=173.85 H23-C3-C2-N1=175.46 H23-C3-C2-Mo8=144.86 H23-C3-C2-H20=298.11 H23-C3-C2-H21= 54.84 C5-N4-C3-C2= 91.51 C5-N4-C3-H22=209.11 C5-N4-C3-H23=328.86 Mo8-N4-C3-C2=331.13 Mo8-N4-C3-H22= 88.73 Mo8-N4-C3-H23=208.48 C11-N4-C3-C2=215.55 C11-N4-C3-H22=333.15 C11-N4-C3-H23= 92.90 C6-C5-N4-C3=220.11 C6-C5-N4-Mo8=338.52 C6-C5-N4-C11= 95.69 H18-C5-N4-C3=337.06 H18-C5-N4-Mo8= 95.47 H18-C5-N4-C11=212.64 H19-C5-N4-C3= 97.22 H19-C5-N4-Mo8=215.63 H19-C5-N4-C11=332.81 N7-C6-C5-N4= 49.09 N7-C6-C5-H18=291.38 N7-C6-C5-H19=171.47 Mo8-C6-C5-N4= 16.27 Mo8-C6-C5-H18=258.56 Mo8-C6-C5-H19=138.65 H16-C6-C5-N4=172.25 H16-C6-C5-H18= 54.53 H16-C6-C5-H19=294.62 H17-C6-C5-N4=289.56 H17-C6-C5-H18=171.85 H17-C6-C5-H19= 51.94 Mo8-N7-C6-C5=298.74 Mo8-N7-C6-H16=177.37 Mo8-N7-C6-H17= 57.51 C35-N7-C6-C5=116.33 C35-N7-C6-Mo8=177.59 C35-N7-C6-H16=354.96 C35-N7-C6-H17=235.11 C2-Mo8-N1-C28=180.92 N4-Mo8-N1-C2= 27.12 N4-Mo8-N1-C28=208.04 C6-Mo8-N1-C2=346.08 C6-Mo8-N1-C28=167.00 N7-Mo8-N1-C2=317.27 N7-Mo8-N1-C28=138.19 N9-Mo8-N1-C2=101.98 N9-Mo8-N1-C28=282.90 N84-Mo8-N1-C2=209.52 N84-Mo8-N1-C28= 30.43 N1-Mo8-N4-C3= 2.38 N1-Mo8-N4-C5=241.24 N1-Mo8-N4-C11=121.34 C2-Mo8-N4-C3= 17.73 C2-Mo8-N4-C5=256.59 C2-Mo8-N4-C11=136.69 C6-Mo8-N4-C3=134.64 C6-Mo8-N4-C5= 13.50 C6-Mo8-N4-C11=253.60 N7-Mo8-N4-C3=114.62 N7-Mo8-N4-C5=353.48 N7-Mo8-N4-C11=233.58 N9-Mo8-N4-C3=254.09 N9-Mo8-N4-C5=132.95 N9-Mo8-N4-C11= 13.05 N84-Mo8-N4-C3=131.71 N84-Mo8-N4-C5= 10.57 N84-Mo8-N4-C11=250.66 N1-Mo8-N7-C6=109.15 N1-Mo8-N7-C35=292.03 C2-Mo8-N7-C6= 90.45 C2-Mo8-N7-C35=273.32 N4-Mo8-N7-C6= 36.54 N4-Mo8-N7-C35=219.42 C6-Mo8-N7-C35=182.88 N9-Mo8-N7-C6=337.64 N9-Mo8-N7-C35=160.52 N84-Mo8-N7-C6=217.45 N84-Mo8-N7-C35= 40.33 C10-N9-Mo8-N1=300.79 C10-N9-Mo8-C2=330.03 C10-N9-Mo8-N4= 15.74 C10-N9-Mo8-C6= 62.60 C10-N9-Mo8-N7= 73.17 C10-N9-Mo8-N84=193.12 C42-N9-Mo8-N1=110.14 C42-N9-Mo8-C2=139.38 C42-N9-Mo8-N4=185.09 C42-N9-Mo8-C6=231.96 C42-N9-Mo8-N7=242.52 C42-N9-Mo8-N84= 2.48 C11-C10-N9-Mo8=317.89 C11-C10-N9-C42=146.14 H12-C10-N9-Mo8=197.84 H12-C10-N9-C42= 26.09 H13-C10-N9-Mo8= 79.10 H13-C10-N9-C42=267.35 CMA Distance (Angstroems) --------------------------- R(CMA): 2.2917 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 195 : : # atomic orbitals 194 : : # shells 122 : : # electrons 196 : : 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 -105.7240835 -0.105724E+03 0.232E-04 2.55 0.0 T 2 -105.7240835 0.993396E-09 0.488E-04 2.55 22.0 T 3 -105.7240835 -0.132870E-08 0.628E-05 2.55 170.7 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7110795 -19.3495 ... ... ... ... 92 2.0000 -0.4102773 -11.1642 93 2.0000 -0.4052623 -11.0277 94 2.0000 -0.4000544 -10.8860 95 2.0000 -0.3875917 -10.5469 96 2.0000 -0.3809226 -10.3654 97 2.0000 -0.3698210 -10.0633 98 2.0000 -0.3663749 -9.9696 (HOMO) 99 -0.2725034 -7.4152 (LUMO) 100 -0.2643753 -7.1940 101 -0.2274826 -6.1901 102 -0.2175787 -5.9206 103 -0.2090163 -5.6876 ... ... ... 194 1.8922770 51.4915 ------------------------------------------------------------- HL-Gap 0.0938715 Eh 2.5544 eV Fermi-level -0.3194392 Eh -8.6924 eV SCC (total) 0 d, 0 h, 0 min, 0.081 sec SCC setup ... 0 min, 0.002 sec ( 2.780%) Dispersion ... 0 min, 0.001 sec ( 1.324%) classical contributions ... 0 min, 0.000 sec ( 0.290%) integral evaluation ... 0 min, 0.009 sec ( 10.798%) iterations ... 0 min, 0.024 sec ( 29.491%) molecular gradient ... 0 min, 0.044 sec ( 53.955%) printout ... 0 min, 0.001 sec ( 1.319%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -104.255899603390 Eh :: :: total w/o Gsasa/hb -104.228403777191 Eh :: :: gradient norm 0.000418061915 Eh/a0 :: :: HOMO-LUMO gap 2.554373317747 eV :: ::.................................................:: :: SCC energy -105.724083517851 Eh :: :: -> isotropic ES 0.117222685575 Eh :: :: -> anisotropic ES 0.018793976288 Eh :: :: -> anisotropic XC 0.071760796157 Eh :: :: -> dispersion -0.116509289512 Eh :: :: -> Gsolv -0.068094970893 Eh :: :: -> Gelec -0.040599144693 Eh :: :: -> Gsasa -0.032019706071 Eh :: :: -> Ghb 0.000000000000 Eh :: :: -> Gshift 0.004523879872 Eh :: :: repulsion energy 1.461183956225 Eh :: :: add. restraining 0.000000000000 Eh :: :: total charge 1.000000000000 e :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00042 estimated CPU time 21.78 min estimated wall time 2.73 min writing file . projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 27.07 31.38 33.97 39.17 43.03 52.92 eigval : 54.63 65.68 72.71 80.94 98.19 103.29 eigval : 105.52 113.66 129.83 133.95 141.16 150.82 eigval : 161.37 167.93 173.00 174.75 183.81 191.62 eigval : 198.17 204.96 209.21 214.16 224.61 234.90 eigval : 241.84 243.35 251.41 253.91 258.62 264.17 eigval : 274.13 281.70 285.89 315.54 324.37 335.38 eigval : 342.89 346.72 354.05 365.65 373.15 378.51 eigval : 382.60 388.01 391.75 402.66 407.95 411.12 eigval : 418.98 425.07 434.84 438.45 449.45 455.73 eigval : 460.29 463.00 470.78 476.93 481.28 514.85 eigval : 526.38 551.13 555.42 560.44 563.66 590.02 eigval : 591.16 603.34 631.50 661.04 700.97 701.27 eigval : 706.63 777.70 799.25 805.23 817.38 859.53 eigval : 865.15 873.61 881.59 884.32 886.67 898.08 eigval : 901.25 904.20 909.93 914.05 916.71 936.47 eigval : 945.77 949.34 955.19 959.21 963.07 969.86 eigval : 976.00 976.61 979.02 982.72 989.56 992.46 eigval : 997.60 1002.21 1007.77 1012.01 1025.95 1028.21 eigval : 1035.20 1038.29 1043.56 1043.74 1046.07 1054.05 eigval : 1057.45 1071.22 1083.97 1094.32 1103.11 1127.92 eigval : 1131.20 1132.31 1138.23 1139.87 1143.65 1156.79 eigval : 1166.58 1168.15 1178.68 1187.95 1197.24 1209.87 eigval : 1213.66 1220.96 1229.86 1242.35 1246.01 1248.31 eigval : 1251.44 1256.32 1279.43 1284.66 1286.31 1296.91 eigval : 1305.27 1308.93 1310.86 1316.47 1327.52 1330.83 eigval : 1336.18 1346.19 1384.25 1385.83 1391.66 1394.03 eigval : 1395.52 1397.47 1405.37 1406.89 1412.43 1414.27 eigval : 1420.15 1420.84 1448.59 1455.59 1457.15 1460.12 eigval : 1463.14 1463.42 1464.88 1466.00 1467.82 1470.10 eigval : 1472.54 1473.51 1475.61 1477.24 1478.93 1480.19 eigval : 1481.42 1484.87 1486.30 1487.01 1488.22 1490.48 eigval : 1495.31 1496.68 1497.78 1505.09 1508.70 1510.10 eigval : 1518.28 1708.61 1718.89 1724.45 2828.81 2839.18 eigval : 2853.99 2884.67 2888.61 2910.97 2919.55 2946.35 eigval : 2950.63 2954.44 2968.93 2969.02 2969.69 2972.57 eigval : 2973.38 2976.88 2979.46 2990.05 2990.31 2995.02 eigval : 2996.80 2999.80 3004.29 3004.83 3009.12 3018.56 eigval : 3022.08 3025.83 3026.27 3027.61 3027.78 3028.50 eigval : 3033.11 3033.28 3034.15 3035.55 3038.26 3038.93 eigval : 3039.32 3044.40 3046.27 3047.37 3049.09 3059.49 eigval : 3088.77 3091.68 3098.86 3101.95 3118.72 3119.23 eigval : 3123.57 3255.40 3276.07 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7110795 -19.3495 ... ... ... ... 86 2.0000 -0.4388188 -11.9409 87 2.0000 -0.4373645 -11.9013 88 2.0000 -0.4315470 -11.7430 89 2.0000 -0.4299815 -11.7004 90 2.0000 -0.4277428 -11.6395 91 2.0000 -0.4141176 -11.2687 92 2.0000 -0.4102774 -11.1642 93 2.0000 -0.4052625 -11.0278 94 2.0000 -0.4000542 -10.8860 95 2.0000 -0.3875916 -10.5469 96 2.0000 -0.3809226 -10.3654 97 2.0000 -0.3698210 -10.0633 98 2.0000 -0.3663749 -9.9696 (HOMO) 99 -0.2725034 -7.4152 (LUMO) 100 -0.2643752 -7.1940 101 -0.2274825 -6.1901 102 -0.2175788 -5.9206 103 -0.2090165 -5.6876 104 -0.2060805 -5.6077 105 -0.1878410 -5.1114 106 -0.0851304 -2.3165 107 -0.0527545 -1.4355 108 -0.0068119 -0.1854 109 -0.0009537 -0.0260 ... ... ... 194 1.8922770 51.4915 ------------------------------------------------------------- HL-Gap 0.0938715 Eh 2.5544 eV Fermi-level -0.3194391 Eh -8.6924 eV # Z covCN q C6AA α(0) 1 7 N 2.679 -0.246 26.416 7.633 2 6 C 3.949 0.009 20.362 6.412 3 6 C 3.796 -0.007 20.703 6.479 4 7 N 3.482 -0.119 23.583 7.213 5 6 C 3.785 -0.006 20.706 6.481 6 6 C 3.933 0.015 20.263 6.397 7 7 N 2.682 -0.268 26.939 7.709 8 42 Mo 4.910 0.531 362.059 39.136 9 7 N 2.673 -0.269 26.970 7.713 10 6 C 3.881 0.014 20.286 6.404 11 6 C 3.804 -0.002 20.613 6.464 12 1 H 0.924 0.054 2.277 2.360 13 1 H 0.923 0.047 2.356 2.401 14 1 H 0.924 0.069 2.092 2.262 15 1 H 0.923 0.049 2.328 2.386 16 1 H 0.924 0.059 2.216 2.328 17 1 H 0.923 0.053 2.287 2.365 18 1 H 0.924 0.070 2.081 2.256 19 1 H 0.924 0.053 2.278 2.360 20 1 H 0.924 0.061 2.185 2.312 21 1 H 0.923 0.055 2.261 2.351 22 1 H 0.924 0.071 2.076 2.253 23 1 H 0.924 0.053 2.283 2.363 24 6 C 2.844 -0.111 30.790 9.094 25 6 C 2.935 0.019 27.596 8.615 26 6 C 3.759 -0.116 22.771 6.803 27 6 C 3.811 -0.074 21.910 6.663 28 6 C 3.860 0.092 19.025 6.203 29 6 C 3.758 -0.121 22.866 6.817 30 6 C 3.766 -0.131 23.057 6.844 31 6 C 2.844 -0.112 30.814 9.097 32 6 C 2.935 0.023 27.483 8.598 33 6 C 3.758 -0.121 22.874 6.819 34 6 C 3.812 -0.080 22.018 6.679 35 6 C 3.871 0.094 18.989 6.196 36 6 C 3.760 -0.116 22.770 6.803 37 6 C 3.769 -0.128 22.994 6.834 38 6 C 2.844 -0.111 30.802 9.096 39 6 C 2.935 0.019 27.594 8.615 40 6 C 3.758 -0.107 22.605 6.778 41 6 C 3.813 -0.079 21.997 6.676 42 6 C 3.859 0.092 19.030 6.204 43 6 C 3.759 -0.120 22.844 6.814 44 6 C 3.764 -0.125 22.935 6.826 45 1 H 0.926 0.027 2.634 2.538 46 1 H 0.926 0.034 2.537 2.491 47 1 H 0.925 0.056 2.244 2.343 48 1 H 0.925 0.040 2.448 2.447 49 1 H 0.924 0.047 2.358 2.401 50 1 H 0.924 0.051 2.307 2.375 51 1 H 0.924 0.044 2.394 2.419 52 1 H 0.925 0.056 2.240 2.341 53 1 H 0.925 0.053 2.284 2.363 54 1 H 0.925 0.042 2.427 2.436 55 1 H 0.925 0.072 2.068 2.249 56 1 H 0.925 0.070 2.081 2.256 57 1 H 0.925 0.068 2.106 2.269 58 1 H 0.926 0.051 2.307 2.375 59 1 H 0.926 0.035 2.514 2.479 60 1 H 0.924 0.057 2.236 2.338 61 1 H 0.925 0.059 2.205 2.322 62 1 H 0.925 0.041 2.432 2.439 63 1 H 0.924 0.049 2.335 2.390 64 1 H 0.925 0.056 2.245 2.343 65 1 H 0.925 0.042 2.423 2.434 66 1 H 0.925 0.046 2.374 2.409 67 1 H 0.925 0.052 2.294 2.368 68 1 H 0.925 0.061 2.183 2.310 69 1 H 0.925 0.073 2.053 2.241 70 1 H 0.925 0.070 2.087 2.259 71 1 H 0.926 0.031 2.578 2.511 72 1 H 0.926 0.030 2.583 2.513 73 1 H 0.923 0.072 2.066 2.248 74 1 H 0.924 0.047 2.361 2.403 75 1 H 0.925 0.046 2.375 2.410 76 1 H 0.924 0.051 2.313 2.378 77 1 H 0.924 0.045 2.385 2.415 78 1 H 0.925 0.043 2.415 2.430 79 1 H 0.925 0.050 2.324 2.384 80 1 H 0.925 0.053 2.279 2.361 81 1 H 0.925 0.064 2.155 2.296 82 1 H 0.925 0.063 2.169 2.303 83 1 H 0.925 0.061 2.186 2.312 84 7 N 1.837 -0.256 27.512 7.773 85 7 N 2.730 -0.136 23.935 7.266 86 1 H 0.860 0.173 1.257 1.757 87 1 H 0.860 0.181 1.210 1.723 Mol. C6AA /au·bohr⁶ : 66478.209737 Mol. C8AA /au·bohr⁸ : 1729891.011457 Mol. α(0) /au : 400.230097 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 3.363 -- 8 Mo 1.129 2 C 0.996 28 C 0.973 2 6 C 3.986 -- 1 N 0.996 3 C 0.985 20 H 0.953 21 H 0.931 3 6 C 3.972 -- 2 C 0.985 4 N 0.973 23 H 0.965 22 H 0.952 4 7 N 3.418 -- 11 C 0.975 5 C 0.974 3 C 0.973 8 Mo 0.342 5 6 C 3.972 -- 6 C 0.981 4 N 0.974 19 H 0.965 18 H 0.957 6 6 C 3.987 -- 7 N 1.000 5 C 0.981 16 H 0.954 17 H 0.926 7 7 N 3.345 -- 8 Mo 1.069 6 C 1.000 35 C 0.981 8 42 Mo 7.202 -- 84 N 2.003 1 N 1.129 7 N 1.069 9 N 1.069 4 N 0.342 85 N 0.275 9 7 N 3.326 -- 8 Mo 1.069 10 C 0.997 42 C 0.975 10 6 C 3.987 -- 9 N 0.997 11 C 0.990 12 H 0.949 13 H 0.935 11 6 C 3.974 -- 10 C 0.990 4 N 0.975 15 H 0.965 14 H 0.949 12 1 H 0.996 -- 10 C 0.949 13 1 H 0.996 -- 10 C 0.935 14 1 H 0.994 -- 11 C 0.949 15 1 H 0.996 -- 11 C 0.965 16 1 H 0.996 -- 6 C 0.954 17 1 H 0.996 -- 6 C 0.926 18 1 H 0.994 -- 5 C 0.957 19 1 H 0.996 -- 5 C 0.965 20 1 H 0.996 -- 2 C 0.953 21 1 H 0.996 -- 2 C 0.931 22 1 H 0.994 -- 3 C 0.952 23 1 H 0.996 -- 3 C 0.965 24 6 C 3.985 -- 25 C 1.925 45 H 0.976 46 H 0.975 25 6 C 3.985 -- 24 C 1.925 26 C 1.026 27 C 1.008 26 6 C 3.995 -- 25 C 1.026 48 H 0.985 47 H 0.970 49 H 0.968 27 6 C 3.992 -- 25 C 1.008 51 H 0.963 50 H 0.960 28 C 0.943 28 6 C 3.974 -- 30 C 0.987 29 C 0.983 1 N 0.973 27 C 0.943 29 6 C 3.990 -- 28 C 0.983 52 H 0.980 54 H 0.979 53 H 0.976 30 6 C 3.990 -- 28 C 0.987 57 H 0.977 55 H 0.959 56 H 0.943 31 6 C 3.985 -- 32 C 1.894 59 H 0.972 58 H 0.946 32 6 C 3.985 -- 31 C 1.894 33 C 1.026 34 C 1.012 33 6 C 3.994 -- 32 C 1.026 62 H 0.982 61 H 0.968 60 H 0.965 34 6 C 3.993 -- 32 C 1.012 64 H 0.972 63 H 0.962 35 C 0.940 35 6 C 3.977 -- 37 C 0.985 7 N 0.981 36 C 0.978 34 C 0.940 36 6 C 3.991 -- 67 H 0.982 35 C 0.978 65 H 0.978 66 H 0.976 37 6 C 3.990 -- 35 C 0.985 68 H 0.980 70 H 0.952 69 H 0.946 38 6 C 3.985 -- 39 C 1.922 72 H 0.976 71 H 0.976 39 6 C 3.988 -- 38 C 1.922 40 C 1.024 41 C 1.014 40 6 C 3.993 -- 39 C 1.024 75 H 0.984 74 H 0.970 73 H 0.911 41 6 C 3.990 -- 39 C 1.014 76 H 0.971 77 H 0.952 42 C 0.945 42 6 C 3.977 -- 44 C 0.988 43 C 0.978 9 N 0.975 41 C 0.945 43 6 C 3.991 -- 79 H 0.984 78 H 0.983 42 C 0.978 80 H 0.972 44 6 C 3.992 -- 42 C 0.988 82 H 0.980 83 H 0.960 81 H 0.952 45 1 H 0.999 -- 24 C 0.976 46 1 H 0.999 -- 24 C 0.975 47 1 H 0.996 -- 26 C 0.970 48 1 H 0.998 -- 26 C 0.985 49 1 H 0.998 -- 26 C 0.968 50 1 H 0.997 -- 27 C 0.960 51 1 H 0.998 -- 27 C 0.963 52 1 H 0.997 -- 29 C 0.980 53 1 H 0.997 -- 29 C 0.976 54 1 H 0.998 -- 29 C 0.979 55 1 H 0.994 -- 30 C 0.959 56 1 H 0.994 -- 30 C 0.943 57 1 H 0.995 -- 30 C 0.977 58 1 H 0.997 -- 31 C 0.946 59 1 H 0.998 -- 31 C 0.972 60 1 H 0.996 -- 33 C 0.965 61 1 H 0.996 -- 33 C 0.968 62 1 H 0.998 -- 33 C 0.982 63 1 H 0.997 -- 34 C 0.962 64 1 H 0.997 -- 34 C 0.972 65 1 H 0.998 -- 36 C 0.978 66 1 H 0.997 -- 36 C 0.976 67 1 H 0.997 -- 36 C 0.982 68 1 H 0.995 -- 37 C 0.980 69 1 H 0.994 -- 37 C 0.946 70 1 H 0.994 -- 37 C 0.952 71 1 H 0.998 -- 38 C 0.976 72 1 H 0.999 -- 38 C 0.976 73 1 H 0.994 -- 40 C 0.911 74 1 H 0.998 -- 40 C 0.970 75 1 H 0.998 -- 40 C 0.984 76 1 H 0.997 -- 41 C 0.971 77 1 H 0.998 -- 41 C 0.952 78 1 H 0.998 -- 43 C 0.983 79 1 H 0.997 -- 43 C 0.984 80 1 H 0.996 -- 43 C 0.972 81 1 H 0.995 -- 44 C 0.952 82 1 H 0.995 -- 44 C 0.980 83 1 H 0.996 -- 44 C 0.960 84 7 N 3.395 -- 8 Mo 2.003 85 N 1.192 85 7 N 3.335 -- 84 N 1.192 86 H 0.918 87 H 0.907 8 Mo 0.275 86 1 H 0.969 -- 85 N 0.918 87 1 H 0.966 -- 85 N 0.907 --------------------------------------------------------------------------- Topologies differ in total number of bonds Writing topology from bond orders to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: -8.445 -8.594 7.106 full: -8.237 -9.494 6.698 36.202 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 15.814 106.420 10.544 -91.323 -78.911 -26.358 q+dip: 7.713 115.778 27.325 -84.407 -83.589 -35.038 full: 7.921 115.527 28.009 -85.159 -82.754 -35.930 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 557.7107368 center of mass at/Å : -4.1395118 -4.2901697 4.0926205 moments of inertia/u·Å² : 0.3544352E+04 0.4494153E+04 0.5604804E+04 rotational constants/cm⁻¹ : 0.4756195E-02 0.3751015E-02 0.3007711E-02 * 77 selected distances # Z # Z value/Å 1 7 N 2 6 C 1.4559872 2 6 C 3 6 C 1.5253611 3 6 C 4 7 N 1.4668171 4 7 N 5 6 C 1.4691131 5 6 C 6 6 C 1.5280725 6 6 C 7 7 N 1.4547852 1 7 N 8 42 Mo 1.9452001 7 7 N 8 42 Mo 1.9354486 8 42 Mo 9 7 N 1.9732140 (max) 9 7 N 10 6 C 1.4600340 4 7 N 11 6 C 1.4611777 10 6 C 11 6 C 1.5191590 10 6 C 12 1 H 1.0938623 10 6 C 13 1 H 1.1023257 11 6 C 14 1 H 1.0951719 11 6 C 15 1 H 1.0995493 6 6 C 16 1 H 1.0918056 6 6 C 17 1 H 1.1009030 5 6 C 18 1 H 1.0928185 5 6 C 19 1 H 1.0965124 2 6 C 20 1 H 1.0915986 2 6 C 21 1 H 1.1018573 3 6 C 22 1 H 1.0931321 3 6 C 23 1 H 1.0972637 24 6 C 25 6 C 1.3249642 1 7 N 28 6 C 1.4644844 28 6 C 29 6 C 1.5376129 28 6 C 30 6 C 1.5271500 31 6 C 32 6 C 1.3275179 7 7 N 35 6 C 1.4606474 35 6 C 37 6 C 1.5333795 38 6 C 39 6 C 1.3243629 9 7 N 42 6 C 1.4728288 42 6 C 44 6 C 1.5290612 24 6 C 45 1 H 1.0774229 24 6 C 46 1 H 1.0765280 26 6 C 47 1 H 1.0872969 26 6 C 48 1 H 1.0870750 26 6 C 49 1 H 1.0908957 27 6 C 50 1 H 1.0935171 27 6 C 51 1 H 1.0912452 29 6 C 52 1 H 1.0856841 29 6 C 53 1 H 1.0880284 29 6 C 54 1 H 1.0864314 30 6 C 55 1 H 1.0872765 30 6 C 56 1 H 1.0891492 30 6 C 57 1 H 1.0863785 31 6 C 58 1 H 1.0767635 31 6 C 59 1 H 1.0784642 33 6 C 60 1 H 1.0904894 33 6 C 61 1 H 1.0883447 33 6 C 62 1 H 1.0882125 34 6 C 63 1 H 1.0923473 34 6 C 64 1 H 1.0900678 36 6 C 65 1 H 1.0865907 36 6 C 66 1 H 1.0879906 36 6 C 67 1 H 1.0868978 37 6 C 68 1 H 1.0877766 37 6 C 69 1 H 1.0835178 37 6 C 70 1 H 1.0897458 38 6 C 71 1 H 1.0773846 38 6 C 72 1 H 1.0769776 40 6 C 73 1 H 1.0981844 40 6 C 74 1 H 1.0907303 40 6 C 75 1 H 1.0872839 41 6 C 76 1 H 1.0907200 41 6 C 77 1 H 1.0915404 43 6 C 78 1 H 1.0866514 43 6 C 79 1 H 1.0866523 43 6 C 80 1 H 1.0885131 44 6 C 81 1 H 1.0886215 44 6 C 82 1 H 1.0873125 44 6 C 83 1 H 1.0871679 8 42 Mo 84 7 N 1.7313013 84 7 N 85 7 N 1.3165901 85 7 N 86 1 H 1.0197729 (min) 85 7 N 87 1 H 1.0201382 * 6 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 51 1.0891898 1.1023257 1.0765280 6 C 6 C 10 1.4676641 1.5376129 1.3243629 1 H 7 N 2 1.0199556 1.0201382 1.0197729 6 C 7 N 9 1.4628750 1.4728288 1.4547852 7 N 7 N 1 1.3165901 1.3165901 1.3165901 7 N 42 Mo 4 1.8962910 1.9732140 1.7313013 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm⁻¹) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 27.07 31.38 33.97 39.17 43.03 52.92 eigval : 54.63 65.68 72.71 80.94 98.19 103.29 eigval : 105.52 113.66 129.83 133.95 141.16 150.82 eigval : 161.37 167.93 173.00 174.75 183.81 191.62 eigval : 198.17 204.96 209.21 214.16 224.61 234.90 eigval : 241.84 243.35 251.41 253.91 258.62 264.17 eigval : 274.13 281.70 285.89 315.54 324.37 335.38 eigval : 342.89 346.72 354.05 365.65 373.15 378.51 eigval : 382.60 388.01 391.75 402.66 407.95 411.12 eigval : 418.98 425.07 434.84 438.45 449.45 455.73 eigval : 460.29 463.00 470.78 476.93 481.28 514.85 eigval : 526.38 551.13 555.42 560.44 563.66 590.02 eigval : 591.16 603.34 631.50 661.04 700.97 701.27 eigval : 706.63 777.70 799.25 805.23 817.38 859.53 eigval : 865.15 873.61 881.59 884.32 886.67 898.08 eigval : 901.25 904.20 909.93 914.05 916.71 936.47 eigval : 945.77 949.34 955.19 959.21 963.07 969.86 eigval : 976.00 976.61 979.02 982.72 989.56 992.46 eigval : 997.60 1002.21 1007.77 1012.01 1025.95 1028.21 eigval : 1035.20 1038.29 1043.56 1043.74 1046.07 1054.05 eigval : 1057.45 1071.22 1083.97 1094.32 1103.11 1127.92 eigval : 1131.20 1132.31 1138.23 1139.87 1143.65 1156.79 eigval : 1166.58 1168.15 1178.68 1187.95 1197.24 1209.87 eigval : 1213.66 1220.96 1229.86 1242.35 1246.01 1248.31 eigval : 1251.44 1256.32 1279.43 1284.66 1286.31 1296.91 eigval : 1305.27 1308.93 1310.86 1316.47 1327.52 1330.83 eigval : 1336.18 1346.19 1384.25 1385.83 1391.66 1394.03 eigval : 1395.52 1397.47 1405.37 1406.89 1412.43 1414.27 eigval : 1420.15 1420.84 1448.59 1455.59 1457.15 1460.12 eigval : 1463.14 1463.42 1464.88 1466.00 1467.82 1470.10 eigval : 1472.54 1473.51 1475.61 1477.24 1478.93 1480.19 eigval : 1481.42 1484.87 1486.30 1487.01 1488.22 1490.48 eigval : 1495.31 1496.68 1497.78 1505.09 1508.70 1510.10 eigval : 1518.28 1708.61 1718.89 1724.45 2828.81 2839.18 eigval : 2853.99 2884.67 2888.61 2910.97 2919.55 2946.35 eigval : 2950.63 2954.44 2968.93 2969.02 2969.69 2972.57 eigval : 2973.38 2976.88 2979.46 2990.05 2990.31 2995.02 eigval : 2996.80 2999.80 3004.29 3004.83 3009.12 3018.56 eigval : 3022.08 3025.83 3026.27 3027.61 3027.78 3028.50 eigval : 3033.11 3033.28 3034.15 3035.55 3038.26 3038.93 eigval : 3039.32 3044.40 3046.27 3047.37 3049.09 3059.49 eigval : 3088.77 3091.68 3098.86 3101.95 3118.72 3119.23 eigval : 3123.57 3255.40 3276.07 reduced masses (amu) 1: 18.11 2: 17.45 3: 16.51 4: 23.23 5: 15.97 6: 17.26 7: 10.30 8: 12.83 9: 12.36 10: 10.60 11: 9.89 12: 13.28 13: 12.58 14: 13.47 15: 11.93 16: 10.24 17: 7.64 18: 9.24 19: 10.60 20: 16.59 21: 6.84 22: 10.64 23: 9.17 24: 15.25 25: 12.18 26: 15.28 27: 17.50 28: 28.64 29: 7.27 30: 19.28 31: 9.78 32: 7.15 33: 10.21 34: 9.65 35: 15.44 36: 5.90 37: 9.93 38: 11.37 39: 5.14 40: 4.37 41: 14.06 42: 17.99 43: 8.39 44: 13.65 45: 10.00 46: 10.08 47: 14.81 48: 11.52 49: 11.68 50: 7.60 51: 13.24 52: 9.77 53: 3.93 54: 7.89 55: 9.59 56: 9.27 57: 9.27 58: 9.93 59: 7.63 60: 8.66 61: 8.58 62: 9.61 63: 8.81 64: 11.97 65: 9.96 66: 10.64 67: 9.67 68: 9.59 69: 9.80 70: 9.59 71: 10.08 72: 9.32 73: 9.80 74: 10.92 75: 8.89 76: 9.26 77: 10.13 78: 10.09 79: 9.02 80: 9.68 81: 14.54 82: 24.45 83: 2.92 84: 2.97 85: 3.12 86: 6.75 87: 8.88 88: 8.91 89: 8.74 90: 6.82 91: 7.13 92: 7.48 93: 3.78 94: 7.38 95: 8.59 96: 4.21 97: 5.88 98: 4.41 99: 7.21 100: 6.64 101: 7.24 102: 5.13 103: 6.27 104: 6.73 105: 5.41 106: 6.52 107: 6.25 108: 7.13 109: 5.91 110: 5.57 111: 5.97 112: 7.68 113: 6.72 114: 5.76 115: 5.33 116: 4.75 117: 5.98 118: 4.58 119: 5.09 120: 4.51 121: 4.55 122: 4.71 123: 6.61 124: 4.67 125: 7.56 126: 7.52 127: 4.85 128: 9.49 129: 10.07 130: 9.88 131: 9.03 132: 4.06 133: 5.40 134: 6.10 135: 5.84 136: 5.18 137: 6.65 138: 7.68 139: 7.88 140: 7.25 141: 6.90 142: 7.14 143: 5.75 144: 7.89 145: 6.27 146: 5.13 147: 4.93 148: 7.36 149: 6.95 150: 6.78 151: 7.81 152: 6.49 153: 6.18 154: 8.21 155: 6.68 156: 4.12 157: 5.23 158: 4.57 159: 3.80 160: 5.68 161: 3.84 162: 4.05 163: 3.75 164: 4.17 165: 3.35 166: 3.20 167: 3.17 168: 3.15 169: 2.97 170: 2.85 171: 2.94 172: 2.95 173: 2.87 174: 2.84 175: 2.41 176: 2.58 177: 11.28 178: 2.89 179: 2.52 180: 1.95 181: 1.90 182: 1.95 183: 1.86 184: 1.91 185: 1.71 186: 1.82 187: 1.82 188: 1.65 189: 1.67 190: 1.71 191: 1.75 192: 1.79 193: 1.70 194: 1.73 195: 1.80 196: 1.81 197: 1.80 198: 1.64 199: 1.64 200: 1.68 201: 1.76 202: 2.25 203: 1.62 204: 1.70 205: 1.63 206: 11.26 207: 11.26 208: 11.28 209: 1.76 210: 1.74 211: 1.76 212: 1.71 213: 1.75 214: 1.76 215: 1.76 216: 1.67 217: 1.69 218: 1.80 219: 1.81 220: 1.72 221: 1.80 222: 1.71 223: 1.69 224: 1.70 225: 1.66 226: 1.72 227: 1.79 228: 1.60 229: 1.78 230: 1.76 231: 1.69 232: 1.74 233: 1.69 234: 1.77 235: 1.79 236: 1.75 237: 1.60 238: 1.89 239: 1.80 240: 1.67 241: 1.74 242: 1.72 243: 1.88 244: 1.82 245: 1.74 246: 1.70 247: 1.81 248: 1.65 249: 1.45 250: 1.59 251: 1.42 252: 1.57 253: 1.60 254: 1.67 255: 1.53 256: 1.56 257: 2.08 258: 2.00 259: 2.05 260: 1.38 261: 2.14 IR intensities (km·mol⁻¹) 1: 1.05 2: 1.21 3: 0.81 4: 1.37 5: 0.88 6: 1.63 7: 0.04 8: 0.26 9: 0.30 10: 0.46 11: 0.51 12: 1.41 13: 0.56 14: 0.59 15: 0.12 16: 0.42 17: 0.33 18: 1.63 19: 2.93 20: 1.71 21: 0.19 22: 2.68 23: 0.40 24: 0.79 25: 1.04 26: 2.86 27: 2.08 28: 0.49 29: 0.95 30: 9.52 31: 0.70 32: 1.12 33: 2.66 34: 0.61 35: 13.60 36: 0.77 37: 11.21 38: 3.65 39: 0.34 40: 1.28 41: 2.45 42: 13.18 43: 0.36 44: 4.65 45: 3.18 46: 3.27 47: 6.95 48: 5.35 49: 13.40 50: 2.42 51: 11.22 52: 16.60 53: 0.60 54: 4.18 55: 11.37 56: 10.34 57: 11.32 58: 10.19 59: 1.14 60: 15.34 61: 7.10 62: 8.00 63: 3.25 64: 28.18 65: 5.03 66: 14.35 67: 6.09 68: 14.39 69: 7.40 70: 1.05 71: 4.70 72: 6.93 73: 20.07 74: 33.37 75: 2.75 76: 6.97 77: 3.46 78: 12.35 79: 16.94 80: 5.55 81:553.97 82: 46.86 83: 6.28 84: 4.71 85: 4.11 86: 18.12 87: 18.63 88: 42.52 89: 4.11 90: 34.89 91: 16.60 92: 14.49 93: 38.73 94: 4.32 95: 1.36 96: 32.30 97: 0.21 98: 22.99 99: 1.95 100: 8.06 101: 5.35 102: 0.41 103: 11.26 104: 25.11 105: 1.66 106: 5.89 107: 16.75 108: 14.64 109: 1.28 110: 1.58 111: 1.58 112: 12.44 113: 22.03 114: 4.66 115: 1.33 116: 0.70 117: 20.44 118: 12.99 119: 4.10 120: 3.07 121: 2.03 122: 6.38 123: 2.84 124: 3.54 125: 1.01 126: 9.90 127: 8.46 128: 31.17 129: 9.41 130: 34.18 131: 18.11 132: 19.28 133: 44.95 134: 54.11 135: 6.69 136: 55.82 137: 5.04 138: 29.21 139: 26.50 140: 96.73 141: 73.42 142: 98.88 143: 16.17 144: 47.40 145: 25.03 146: 2.45 147: 59.26 148: 53.29 149: 10.64 150: 24.76 151: 12.07 152: 67.94 153: 12.02 154: 17.56 155: 5.09 156: 10.72 157: 31.86 158: 23.46 159: 10.74 160: 21.59 161: 0.37 162: 11.49 163: 7.17 164: 10.60 165: 3.15 166: 0.75 167: 2.50 168: 5.74 169: 4.73 170: 11.25 171: 5.01 172: 8.12 173: 25.30 174: 2.62 175: 6.36 176: 10.55 177:363.70 178: 24.78 179: 0.98 180: 3.11 181: 1.46 182: 4.45 183: 2.62 184: 2.82 185: 2.52 186: 7.88 187: 1.74 188: 0.70 189: 9.51 190: 1.12 191: 0.62 192: 1.29 193: 10.59 194: 4.19 195: 6.56 196: 3.27 197: 4.75 198: 5.43 199: 1.10 200: 0.34 201: 3.68 202: 6.20 203: 3.76 204: 0.97 205: 2.89 206: 30.01 207: 31.42 208: 47.08 209: 38.40 210: 31.12 211: 40.67 212: 48.69 213: 65.56 214: 63.60 215: 76.96 216: 20.46 217: 41.24 218: 30.77 219: 24.69 220: 24.56 221: 16.67 222: 7.17 223: 28.93 224: 45.95 225: 57.76 226: 42.43 227: 46.85 228: 48.22 229: 5.86 230: 59.37 231: 54.03 232: 42.84 233: 40.58 234: 16.00 235: 51.70 236: 29.89 237: 35.72 238: 41.88 239: 10.01 240: 39.83 241: 19.35 242: 21.61 243: 54.25 244: 28.46 245: 49.14 246: 42.86 247: 38.53 248: 52.97 249: 59.31 250: 10.50 251: 56.85 252: 35.11 253: 37.09 254: 10.66 255: 35.72 256: 48.38 257: 66.94 258: 55.75 259: 64.24 260: 71.51 261: 32.08 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 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 255 : : # 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 27.07 -1.79874 ( 7.92%) -1.23823 ( 92.08%) -1.28261 2 31.38 -1.71140 ( 13.43%) -1.19450 ( 86.57%) -1.26394 3 33.97 -1.66460 ( 17.56%) -1.17105 ( 82.44%) -1.25772 4 39.17 -1.58044 ( 27.35%) -1.12887 ( 72.65%) -1.25238 5 43.03 -1.52494 ( 35.41%) -1.10103 ( 64.59%) -1.25115 6 52.92 -1.40286 ( 55.65%) -1.03972 ( 44.35%) -1.24181 7 54.63 -1.38414 ( 58.76%) -1.03031 ( 41.24%) -1.23822 8 65.68 -1.27574 ( 74.86%) -0.97573 ( 25.14%) -1.20031 9 72.71 -1.21600 ( 81.73%) -0.94559 ( 18.27%) -1.16659 10 80.94 -1.15324 ( 87.29%) -0.91385 ( 12.71%) -1.12281 11 98.19 -1.04053 ( 93.70%) -0.85661 ( 6.30%) -1.02894 12 103.29 -1.01110 ( 94.79%) -0.84161 ( 5.21%) -1.00228 13 105.52 -0.99869 ( 95.20%) -0.83527 ( 4.80%) -0.99085 14 113.66 -0.95570 ( 96.39%) -0.81327 ( 3.61%) -0.95056 15 129.83 -0.87912 ( 97.85%) -0.77387 ( 2.15%) -0.87685 16 133.95 -0.86122 ( 98.10%) -0.76462 ( 1.90%) -0.85938 17 141.16 -0.83126 ( 98.45%) -0.74908 ( 1.55%) -0.82999 18 150.82 -0.79362 ( 98.81%) -0.72947 ( 1.19%) -0.79286 19 161.37 -0.75540 ( 99.09%) -0.70944 ( 0.91%) -0.75498 20 167.93 -0.73300 ( 99.22%) -0.69764 ( 0.78%) -0.73273 21 173.00 -0.71634 ( 99.31%) -0.68883 ( 0.69%) -0.71615 22 174.75 -0.71073 ( 99.33%) -0.68585 ( 0.67%) -0.71057 23 183.81 -0.68257 ( 99.46%) -0.67087 ( 0.54%) -0.68250 24 191.62 -0.65954 ( 99.54%) -0.65855 ( 0.46%) -0.65954 25 198.17 -0.64103 ( 99.60%) -0.64859 ( 0.40%) -0.64106 26 204.96 -0.62258 ( 99.65%) -0.63861 ( 0.35%) -0.62263 27 209.21 -0.61137 ( 99.67%) -0.63253 ( 0.33%) -0.61144 28 214.16 -0.59865 ( 99.70%) -0.62560 ( 0.30%) -0.59873 29 224.61 -0.57292 ( 99.76%) -0.61148 ( 0.24%) -0.57302 30 234.90 -0.54895 ( 99.80%) -0.59822 ( 0.20%) -0.54905 31 241.84 -0.53348 ( 99.82%) -0.58959 ( 0.18%) -0.53358 32 243.35 -0.53018 ( 99.82%) -0.58775 ( 0.18%) -0.53028 33 251.41 -0.51302 ( 99.84%) -0.57810 ( 0.16%) -0.51312 34 253.91 -0.50783 ( 99.85%) -0.57517 ( 0.15%) -0.50793 35 258.62 -0.49822 ( 99.86%) -0.56972 ( 0.14%) -0.49832 36 264.17 -0.48719 ( 99.87%) -0.56343 ( 0.13%) -0.48729 37 274.13 -0.46809 ( 99.89%) -0.55246 ( 0.11%) -0.46819 38 281.70 -0.45417 ( 99.90%) -0.54439 ( 0.10%) -0.45426 39 285.89 -0.44668 ( 99.91%) -0.54003 ( 0.09%) -0.44677 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.135E+17 23889.892 149.440 145.650 ROT 0.228E+08 888.752 2.981 36.652 INT 0.309E+24 24778.644 152.421 182.301 TR 0.127E+29 1481.254 4.968 44.821 TOT 26259.8984 157.3888 227.1220 950.2785 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.418478E-01 0.804326E+00 0.107913E+00 0.696413E+00 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -103.559486786493 Eh :: ::.................................................:: :: total energy -104.255899601461 Eh :: :: zero point energy 0.762478001820 Eh :: :: G(RRHO) w/o ZPVE -0.066065186853 Eh :: :: G(RRHO) contrib. 0.696412814967 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.xyz ------------------------------------------------- | TOTAL ENERGY -104.255899601461 Eh | | TOTAL ENTHALPY -103.451573787811 Eh | | TOTAL FREE ENERGY -103.559486786493 Eh | | GRADIENT NORM 0.000418100687 Eh/α | | HOMO-LUMO GAP 2.554374187833 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2023/03/09 at 09:44:05.864 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 0 min, 25.314 sec * cpu-time: 0 d, 0 h, 3 min, 19.323 sec * ratio c/w: 7.874 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 0.092 sec * cpu-time: 0 d, 0 h, 0 min, 0.660 sec * ratio c/w: 7.196 speedup ANC optimizer: * wall-time: 0 d, 0 h, 0 min, 4.446 sec * cpu-time: 0 d, 0 h, 0 min, 35.183 sec * ratio c/w: 7.913 speedup analytical hessian: * wall-time: 0 d, 0 h, 0 min, 20.558 sec * cpu-time: 0 d, 0 h, 2 min, 41.950 sec * ratio c/w: 7.878 speedup